National Library of Energy BETA

Sample records for roll-to-roll solution-processable small-molecule

  1. Roll to Roll Manufacturing

    SciTech Connect (OSTI)

    Daniel, Claus

    2015-06-09

    ORNL researchers are developing roll to roll technologies for manufacturing, automotive, and clean energy applications in collaboration with industry partners such as Eastman Kodak.

  2. A modular molecular framework for utility in small-molecule solution-processed organic photovoltaic devices

    SciTech Connect (OSTI)

    Welch, Gregory C; Perez, Louis A.; Hoven, Corey V.; Zhang, Yuan; Dang, Xuan-Dung; Sharenko, Alexander; Toney, Michael F.; Kramer, Edward J.; Nguyen, Thuc-Quyen; Bazan, Guillermo C.

    2011-01-01

    We report on the design, synthesis and characterization of light harvesting small molecules for use in solution-processed small molecule bulk heterojunction (SM-BHJ) solar cell devices. These molecular materials are based upon an acceptor/donor/acceptor (A/D/A) core with donor endcapping units. Utilization of a dithieno(3,2-b;2',3'-d)silole (DTS) donor and pyridal[2,1,3]thiadiazole (PT) acceptor leads to strong charge transfer characteristics, resulting in broad optical absorption spectra extending well beyond 700 nm. SM-BHJ solar cell devices fabricated with the specific example 5,5'-bis{7-(4-(5-hexylthiophen-2-yl)thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine}-3,3'-di-2-ethylhexylsilylene-2,2'-bithiophene (6) as the donor and [6,6]-phenyl-C71-butyric acid methyl ester (PC71BM) as the acceptor component showed short circuit currents above -10 mA cm-2 and power conversion efficiencies (PCEs) over 3%. Thermal processing is a critical factor in obtaining favorable active layer morphologies and high PCE values. A combination of UV-visible spectroscopy, conductive and photo-conductive atomic force microscopies, dynamic secondary mass ion spectrometry (DSIMS), and grazing incident wide angle X-ray scattering (GIWAXS) experiments were carried out to characterize how thermal treatment influences the active layer structure and organization.

  3. Manufacturing Demonstration Facility: Roll-to-Roll Processing (Technical

    Office of Scientific and Technical Information (OSTI)

    Report) | SciTech Connect Technical Report: Manufacturing Demonstration Facility: Roll-to-Roll Processing Citation Details In-Document Search Title: Manufacturing Demonstration Facility: Roll-to-Roll Processing This Manufacturing Demonstration Facility (MDF)e roll-to-roll processing effort described in this report provided an excellent opportunity to investigate a number of advanced manufacturing approaches to achieve a path for low cost devices and sensors. Critical to this effort is the

  4. Efficient solution-processed small molecule: Cadmium selenide quantum dot bulk heterojunction solar cells

    SciTech Connect (OSTI)

    Gupta, Vinay; Department of Physics, University of California, Santa Barbara, California 93106 ; Upreti, Tanvi; Chand, Suresh

    2013-12-16

    We report bulk heterojunction solar cells based on blends of solution-processed small molecule [7,7?-(4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b?]dithiophene-2,6-diyl) bis(6-fluoro-4-(5?-hexyl-[2,2?-bithiophen]-5yl)benzo[c] [1,2,5] thiadiazole)] p-DTS(FBTTh{sub 2}){sub 2}: Cadmium Selenide (CdSe) (70:30, 60:40, 50:50, and 40:60) in the device configuration: Indium Tin Oxide /poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS)/p-DTS(FBTTh{sub 2}){sub 2}: CdSe/Ca/Al. The optimized ratio of p-DTS(FBTTh{sub 2}){sub 2}:CdSe::60:40 leads to a short circuit current density (J{sub sc})?=?5.45?mA/cm{sup 2}, open circuit voltage (V{sub oc})?=?0.727?V, and fill factor (FF)?=?51%, and a power conversion efficiency?=?2.02% at 100 mW/cm{sup 2} under AM1.5G illumination. The J{sub sc} and FF are sensitive to the ratio of p-DTS(FBTTh{sub 2}){sub 2}:CdSe, which is a crucial factor for the device performance.

  5. ADVANCED MANUFACTURING OFFICE HIGH VALUE ROLL TO ROLL (HV R2R...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ADVANCED MANUFACTURING OFFICE HIGH VALUE ROLL TO ROLL (HV R2R) WORKSHOP DECEMBER 2-3, 2015 ADVANCED MANUFACTURING OFFICE HIGH VALUE ROLL TO ROLL (HV R2R) WORKSHOP DECEMBER 2-3, ...

  6. Manufacturing Demonstration Facility: Roll-to-Roll Processing

    SciTech Connect (OSTI)

    Datskos, Panos G; Joshi, Pooran C; List III, Frederick Alyious; Duty, Chad E; Armstrong, Beth L; Ivanov, Ilia N; Jacobs, Christopher B; Graham, David E; Moon, Ji Won

    2015-08-01

    This Manufacturing Demonstration Facility (MDF)e roll-to-roll processing effort described in this report provided an excellent opportunity to investigate a number of advanced manufacturing approaches to achieve a path for low cost devices and sensors. Critical to this effort is the ability to deposit thin films at low temperatures using nanomaterials derived from nanofermentation. The overarching goal of this project was to develop roll-to-roll manufacturing processes of thin film deposition on low-cost flexible substrates for electronics and sensor applications. This project utilized ORNL s unique Pulse Thermal Processing (PTP) technologies coupled with non-vacuum low temperature deposition techniques, ORNL s clean room facility, slot dye coating, drop casting, spin coating, screen printing and several other equipment including a Dimatix ink jet printer and a large-scale Kyocera ink jet printer. The roll-to-roll processing project had three main tasks: 1) develop and demonstrate zinc-Zn based opto-electronic sensors using low cost nanoparticulate structures manufactured in a related MDF Project using nanofermentation techniques, 2) evaluate the use of silver based conductive inks developed by project partner NovaCentrix for electronic device fabrication, and 3) demonstrate a suite of low cost printed sensors developed using non-vacuum deposition techniques which involved the integration of metal and semiconductor layers to establish a diverse sensor platform technology.

  7. Roll to Roll Processing Projects ITN Energy Systems

    Energy Savers [EERE]

    Science and Technology for a Better World ENERGY SYSTEMS Brian Berland Chief Science Officer High Value Roll-to-Roll Workshop (HVR2R) December 2-3, 2015 ...Science and Technology for a Better World ITN Energy Systems Taking Technologies from Lab to the Marketplace Employing R2R Processing 2 ...Science and Technology for a Better World Applications for High Value R2R * Next Generation Batteries - Increased Energy Density, Cycle Life, and Safety with All Solid State Lithium Batteries * Low-Cost

  8. ADVANCED MANUFACTURING OFFICE HIGH VALUE ROLL TO ROLL (HV R2R) WORKSHOP

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    DECEMBER 2-3, 2015 | Department of Energy ADVANCED MANUFACTURING OFFICE HIGH VALUE ROLL TO ROLL (HV R2R) WORKSHOP DECEMBER 2-3, 2015 ADVANCED MANUFACTURING OFFICE HIGH VALUE ROLL TO ROLL (HV R2R) WORKSHOP DECEMBER 2-3, 2015 PDF icon Draft Agenda More Documents & Publications WORKSHOP: SUSTAINABILITY IN MANUFACTURING AGENDA AND OVERVIEW WORKSHOP: HIGH VALUE ROLL TO ROLL (HV R2R) MANUFACTURING INNOVATION, DECEMBER 2-3, 2015 2015 AMO Peer Review Agenda

  9. Roll-to-Roll Electrode Processing and Materials NDE for Advanced...

    Broader source: Energy.gov (indexed) [DOE]

    Lithium Secondary Batteries Vehicle Technologies Office Merit Review 2014: Roll-to-Roll Electrode Processing NDE for Advanced Lithium Secondary Batteries In-situ ...

  10. WORKSHOP: HIGH VALUE ROLL TO ROLL MANUFACTURING INNOVATION, DECEMBER 2-3 |

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Department of Energy WORKSHOP: HIGH VALUE ROLL TO ROLL MANUFACTURING INNOVATION, DECEMBER 2-3 WORKSHOP: HIGH VALUE ROLL TO ROLL MANUFACTURING INNOVATION, DECEMBER 2-3 December 2, 2015 8:00AM EST to December 3, 2015 3:30PM EST The Advanced Manufacturing Office (AMO) is planning to host a workshop at the Westin Alexandria on 2-3 December, 2015. This 2-day workshop will focus on the on the advanced manufacturing technology topic of High Value Roll To Roll (HV R2R). Categories for discussion

  11. Roll-to-Roll Electrode Processing and Materials NDE for Advanced Lithium

    Broader source: Energy.gov (indexed) [DOE]

    Secondary Batteries | Department of Energy 12 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting PDF icon es165_wood_2012_o.pdf More Documents & Publications Roll-to-Roll Electrode Processing and Materials NDE for Advanced Lithium Secondary Batteries Vehicle Technologies Office Merit Review 2014: Roll-to-Roll Electrode Processing NDE for Advanced Lithium Secondary Batteries In-situ characterization and diagnostics of

  12. WORKSHOP: HIGH VALUE ROLL TO ROLL (HV R2R) MANUFACTURING INNOVATION,

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    DECEMBER 2-3, 2015 | Department of Energy HIGH VALUE ROLL TO ROLL (HV R2R) MANUFACTURING INNOVATION, DECEMBER 2-3, 2015 WORKSHOP: HIGH VALUE ROLL TO ROLL (HV R2R) MANUFACTURING INNOVATION, DECEMBER 2-3, 2015 December 2-3, 2015 in Alexandria, VA. The Advanced Manufacturing Office (AMO) hosted a workshop in Alexandria, VA at the Westin Alexandria Hotel on 2-3 December, 2015. This 2 day workshop focused on the advanced manufacturing technology topic of HV R2R. Discussion topics included

  13. Vehicle Technologies Office Merit Review 2014: Roll-to-Roll Electrode Processing NDE for Advanced Lithium Secondary Batteries

    Broader source: Energy.gov [DOE]

    Presentation given by Oak Ridge National Laboratory at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about roll-to-roll...

  14. Upscaling Perovskite Solar Cells via Industrial Roll-to-Roll Processes |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    MIT-Harvard Center for Excitonics Upscaling Perovskite Solar Cells via Industrial Roll-to-Roll Processes April 7, 2016 at 3:00PM/34-401B Doojin Vak Commonwealth Scientific and Industrial Research Organisation, Australia Doojin_Vak-2 Perovskite solar cells have emerged as the most promising third-generation solar cells with a rapid increase in record efficiencies. However, most of these devices have been made by processes that are not scalable, typically spin coating. The next challenge in

  15. Roll-to-roll atomic layer deposition process for flexible electronics encapsulation applications

    SciTech Connect (OSTI)

    Maydannik, Philipp S. Kriinen, Tommi O.; Lahtinen, Kimmo; Cameron, David C.; Sderlund, Mikko; Soininen, Pekka; Johansson, Petri; Kuusipalo, Jurkka; Moro, Lorenza; Zeng, Xianghui

    2014-09-01

    At present flexible electronic devices are under extensive development and, among them, flexible organic light-emitting diode displays are the closest to a large market deployment. One of the remaining unsolved challenges is high throughput production of impermeable flexible transparent barrier layers that protect sensitive light-emitting materials against ambient moisture. The present studies deal with the adaptation of the atomic layer deposition (ALD) process to high-throughput roll-to-roll production using the spatial ALD concept. We report the development of such a process for the deposition of 20?nm thickness Al{sub 2}O{sub 3} diffusion barrier layers on 500?mm wide polymer webs. The process uses trimethylaluminum and water as precursors at a substrate temperature of 105?C. The observation of self-limiting film growth behavior and uniformity of thickness confirms the ALD growth mechanism. Water vapor transmission rates for 20?nm Al{sub 2}O{sub 3} films deposited on polyethylene naphthalate (PEN) substrates were measured as a function of substrate residence time, that is, time of exposure of the substrate to one precursor zone. Moisture permeation levels measured at 38?C/90% relative humidity by coulometric isostaticisobaric method were below the detection limit of the instrument (<5??10{sup ?4}?g/m{sup 2} day) for films coated at web moving speed of 0.25?m/min. Measurements using the Ca test indicated water vapor transmission rates ?5??10{sup ?6} g/m{sup 2} day. Optical measurements on the coated web showed minimum transmission of 80% in the visible range that is the same as the original PEN substrate.

  16. Continuous roll-to-roll amorphous silicon photovoltaic manufacturing technology. Semiannual subcontract report, 1 April 1993--30 September 1993

    SciTech Connect (OSTI)

    Izu, M.

    1994-06-01

    This report describes work for this reporting period under a 3-year program to advance Energy Conversion Device`s (ECD) roll-to-roll, triple-junction photovoltaic (PV) manufacturing technologies, to reduce the module production costs, to increase the stabilized module performance, and to expand commercial production capacity utilizing ECD technology. The specific 3-year goal is to develop advanced large-scale manufacturing technology incorporating ECD`s earlier research advances with the capability of producing modules with stable 11% efficiency at a cost of approximately $1.00 per peak watt. Major accomplishments during this reporting period include (1) the design, construction. amd testomg of a continuous roll-to-roll multipurpose amorphous silicon alloy solar cell deposition machine that incorporates improvements necessary to obtain higher efficiency solar cells; (2) development of a photothermal deflection spectroscopy (PDS) technique for evaluating back-reflector systems; (3) the development of an improved textured Ag/ZnO back-reflector system demonstrating 25% gain in J{sub sc} over previous textured Al back-reflector systems; and (4) the design of a serpentine web continuous roll-to-roll deposition chamber.

  17. Waveguide slot-excited long racetrack electron cyclotron resonance plasma source for roll-to-roll (scanning) processing

    SciTech Connect (OSTI)

    You, H.-J. [National Fusion Research Institute, Daejeon (Korea, Republic of)] [National Fusion Research Institute, Daejeon (Korea, Republic of)

    2013-07-15

    We present a SLot-excited ANtenna (SLAN) long racetrack ECR plasma source that is utilized for roll-to-roll plasma processing such as thin film encapsulation of large-area OLED (organic light emitting diode) panel or modification of fabric surfaces. This source is designed to be long, and to operate under high density uniform plasma with sub-milli-torr pressures. The above features are accomplished by a slot-excited long racetrack resonator with a toroidal geometry of magnetic field ECR configuration, and reinforced microwave electric distributions along the central region of plasma chamber. Also, a new feature has been added to the source. This is to employ a tail plunger, which allows the microwave electric field and the uniformity of the plasma profile to be easily adjustable. We have successfully generated Ar plasmas operating with the microwave power of 0.53 kW in the pressure range of 0.210 mTorr. The plasma is uniform (<10%) in the direction of the straight track and has a Gaussian profile in the roll-to-roll (scanning) direction. In addition, it is shown that the tail plunger could adjust the plasma profile in order to obtain plasma uniformity. Furthermore, based on the results, we suggest a newly designed up-scaled racetrack-SLAN source.

  18. Flexible indium zinc oxide/Ag/indium zinc oxide multilayer electrode grown on polyethersulfone substrate by cost-efficient roll-to-roll sputtering for flexible organic photovoltaics

    SciTech Connect (OSTI)

    Park, Yong-Seok; Kim, Han-Ki

    2010-01-15

    The authors describe the preparation and characteristics of flexible indium zinc oxide (IZO)-Ag-IZO multilayer electrodes grown on flexible polyethersulfone (PES) substrates using a roll-to-roll sputtering system for use in flexible organic photovoltaics. By the continuous roll-to-roll sputtering of the bottom IZO, Ag, and top IZO layers at room temperature, they were able to fabricate a high quality IZO-Ag-IZO multilayer electrode with a sheet resistance of 6.15 {epsilon}/square, optical transmittance of 87.4%, and figure of merit value of 42.03x10{sup -3} {Omega}{sup -1} on the PES substrate. In addition, the IZO-Ag-IZO multilayer electrode exhibited superior flexibility to the roll-to-roll sputter grown single ITO electrode due to the existence of a ductile Ag layer between the IZO layers and stable amorphous structure of the IZO film. Furthermore, the flexible organic solar cells (OSCs) fabricated on the roll-to-roll sputter grown IZO-Ag-IZO electrode showed higher power efficiency (3.51%) than the OSCs fabricated on the roll-to-roll sputter grown single ITO electrode (2.67%).

  19. In situ monitoring of structure formation in the active layer of polymer solar cells during roll-to-roll coating

    SciTech Connect (OSTI)

    Rossander, Lea H.; Zawacka, Natalia K.; Dam, Henrik F.; Krebs, Frederik C.; Andreasen, Jens W.

    2014-08-15

    The active layer crystallization during roll-to-roll coating of organic solar cells is studied in situ. We developed an X-ray setup where the coater unit is an integrated part of the small angle X-ray scattering instrument, making it possible to control the coating process while recording scattering measurements in situ, enabling us to follow the crystal formation during drying. By varying the distance between the coating head and the point where the X-ray beam hits the film, we obtained measurements of 4 different stages of drying. For each of those stages, the scattering from as long a foil as possible is summed together, with the distance from coating head to scattering point kept constant. The results are average crystallographic properties for the active layer coated on a 30 m long foil. With this insight into the dynamics of crystallization in a roll-coated polymer film, we find that the formation of textured and untextured crystallites seems uncorrelated, and happens at widely different rates. Untextured P3HT crystallites form later in the drying process than expected which may explain previous studies speculating that untextured crystallization depends on concentration. Textured crystallites, however, begin forming much earlier and steadily increases as the film dries, showing a development similar to other in situ studies of these materials.

  20. Develop Roll-to-Roll Manufacturing Process of ZrO2 Nanocrystals/Acrylic Nanocomposites for High Refractive Index Applications

    SciTech Connect (OSTI)

    Joshi, Pooran C.; Compton, Brett G.; Li, Jianlin; Jellison, Jr, Gerald Earle; Duty, Chad E; Chen, Zhiyun

    2015-04-01

    The purpose of this Cooperative Research and Development Agreement (CRADA) was to develop and evaluate ZrO2/acrylic nanocomposite coatings for integrated optoelectronic applications. The formulations engineered to be compatible with roll-to-roll process were evaluated in terms of optical and dielectric properties. The uniform distribution of the ZrO2 nanocrystals in the polymer matrix resulted in highly tunable refractive index and dielectric response suitable for advanced photonic and electronic device applications.

  1. DOE Announces Selections for SSL Core Technology (Round 6), Product...

    Energy Savers [EERE]

    ... Recipient: GE Global Research Title: Roll-to-Roll Solution-Processable Small-Molecule OLEDs Team Members: Dupont Displays Inc. Summary: This project seeks to integrate the ...

  2. CX-001153: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Roll-to-Roll Solution-Processable Small-Molecule Organic Light-Emitting Diodes (Wilmington) Date: 03/11/2010Location(s): Wilmington, DelawareOffice(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory

  3. Inverted, semitransparent small molecule photovoltaic cells ...

    Office of Scientific and Technical Information (OSTI)

    small molecule photovoltaic cells Authors: Xiao, Xin 1 ; Lee, Kyusang 1 ; Forrest, Stephen R. 2 + Show Author Affiliations Department of Electrical Engineering and Computer...

  4. Protein Scaffolding for Small Molecule Catalysts

    SciTech Connect (OSTI)

    Baker, David

    2014-09-14

    We aim to design hybrid catalysts for energy production and storage that combine the high specificity, affinity, and tunability of proteins with the potent chemical reactivities of small organometallic molecules. The widely used Rosetta and RosettaDesign methodologies will be extended to model novel protein / small molecule catalysts in which one or many small molecule active centers are supported and coordinated by protein scaffolding. The promise of such hybrid molecular systems will be demonstrated with the nickel-phosphine hydrogenase of DuBois et. al.We will enhance the hydrogenase activity of the catalyst by designing protein scaffolds that incorporate proton relays and systematically modulate the local environment of the catalyticcenter. In collaboration with DuBois and Shaw, the designs will be experimentally synthesized and characterized.

  5. Allosteric Modulation of DNA by Small Molecules

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Allosteric Modulation of DNA by Small Molecules Signals originating at the cell surface are conveyed by a complex system of interconnected signaling pathways to the nucleus. They converge at transcription factors, which in turn regulate the transcription of sets of genes that result in the gene expression. Many human diseases are caused by dysregulated gene expression and the oversupply of transcription factors may be required for the growth and metastatic behavior of human cancers. Cell

  6. A Supramolecular Complex in Small-Molecule Solar Cells based...

    Office of Scientific and Technical Information (OSTI)

    in Small-Molecule Solar Cells based on Contorted Aromatic Molecules Citation Details In-Document Search Title: A Supramolecular Complex in Small-Molecule Solar Cells based on ...

  7. X-ray characterization of solid small molecule organic materials

    SciTech Connect (OSTI)

    Billinge, Simon; Shankland, Kenneth; Shankland, Norman; Florence, Alastair

    2014-06-10

    The present invention provides, inter alia, methods of characterizing a small molecule organic material, e.g., a drug or a drug product. This method includes subjecting the solid small molecule organic material to x-ray total scattering analysis at a short wavelength, collecting data generated thereby, and mathematically transforming the data to provide a refined set of data.

  8. Understanding Small Molecule Interactions in Metal-Organic Frameworks:

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Coupling Experiment with Theory | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Understanding Small Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

  9. Mechanistic characterization and crystal structure of a small molecule

    Office of Scientific and Technical Information (OSTI)

    inactivator bound to plasminogen activator inhibitor-1 (Journal Article) | SciTech Connect Mechanistic characterization and crystal structure of a small molecule inactivator bound to plasminogen activator inhibitor-1 Citation Details In-Document Search Title: Mechanistic characterization and crystal structure of a small molecule inactivator bound to plasminogen activator inhibitor-1 Authors: Li, Shih-Hon ; Reinke, Ashley A. ; Sanders, Karen L. ; Emal, Cory D. ; Whisstock, James C. ; Stuckey,

  10. Understanding Small-Molecule Interactions in Metal-Organic Frameworks:

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Coupling Experiment with Theory | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory Previous Next List Lee, Jason S.; Vlaisavljevich, Bess; Britt, David K.; Brown, Craig M.; Haranczyk, Maciej; Neaton, Jeffrey B.; Smit, Berend; Long, Jeffrey R.; and Queen, Wendy L.. Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with

  11. Comparison of light out-coupling enhancements in single-layer blue-phosphorescent organic light emitting diodes using small-molecule or polymer hosts

    SciTech Connect (OSTI)

    Chang, Yung-Ting; Liu, Shun-Wei; Yuan, Chih-Hsien; Lee, Chih-Chien; Ho, Yu-Hsuan; Wei, Pei-Kuen; Chen, Kuan-Yu; Lee, Yi-Ting; Wu, Min-Fei; Chen, Chin-Ti E-mail: chihiwu@cc.ee.ntu.edu.tw; Wu, Chih-I E-mail: chihiwu@cc.ee.ntu.edu.tw

    2013-11-07

    Single-layer blue phosphorescence organic light emitting diodes (OLEDs) with either small-molecule or polymer hosts are fabricated using solution process and the performances of devices with different hosts are investigated. The small-molecule device exhibits luminous efficiency of 14.7?cd/A and maximum power efficiency of 8.39?lm/W, which is the highest among blue phosphorescence OLEDs with single-layer solution process and small molecular hosts. Using the same solution process for all devices, comparison of light out-coupling enhancement, with brightness enhancement film (BEF), between small-molecule and polymer based OLEDs is realized. Due to different dipole orientation and anisotropic refractive index, polymer-based OLEDs would trap less light than small molecule-based OLEDs internally, about 37% better based simulation results. In spite of better electrical and spectroscopic characteristics, including ambipolar characteristics, higher carrier mobility, higher photoluminescence quantum yield, and larger triplet state energy, the overall light out-coupling efficiency of small molecule-based devices is worse than that of polymer-based devices without BEF. However, with BEF for light out-coupling enhancement, the improved ratio in luminous flux and luminous efficiency for small molecule based device is 1.64 and 1.57, respectively, which are significantly better than those of PVK (poly-9-vinylcarbazole) devices. In addition to the theoretical optical simulation, the experimental data also confirm the origins of differential light-outcoupling enhancement. The maximum luminous efficiency and power efficiency are enhanced from 14.7?cd/A and 8.39?lm/W to 23?cd/A and 13.2?lm/W, respectively, with laminated BEF, which are both the highest so far for single-layer solution-process blue phosphorescence OLEDs with small molecule hosts.

  12. CX-001152: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Roll-to-Roll Solution-Processable Small-Molecule Organic Light-Emitting Diodes (Niskayuna)CX(s) Applied: B3.6Date: 03/11/2010Location(s): Niskayuna, New YorkOffice(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory

  13. Small-Molecule Inhibition of TNF-alpha

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Farrington, G., Eldredge, J.K., Day, E.S., Cruz, L.A., Cachero, T.G., Miller, S.K., Friedman, J.E., Choong, I.C., Cunningham, B.C. Small-molecule inhibition of TNF-alpha. Science...

  14. Solution-Procesed Small-Molecule OLED Luminaire for Interior Illumination

    SciTech Connect (OSTI)

    Parker, Ian

    2012-02-29

    Prototype lighting panels and luminaires were fabricated using DuPont Displays solution-processed small-molecule OLED technology. These lighting panels were based on a spatially-patterned, 3-color design, similar in concept to an OLED display panel, with materials chosen to maximize device efficacy. The majority of the processing steps take place in air (rather than high vacuum). Optimization of device architecture, processing and construction was undertaken, with a final prototype design of 50 cm{sup 2} being fabricated and tested. Performance of these panels reached 35 lm/W at illuminant-A. A unique feature of this technology is the ability to color tune the emission, and color temperatures ranging from 2700 to > 6,500K were attained in the final build. Significant attention was paid to low-cost fabrication techniques.

  15. Polymer and small molecule based hybrid light source

    DOE Patents [OSTI]

    Choong, Vi-En; Choulis, Stelios; Krummacher, Benjamin Claus; Mathai, Mathew; So, Franky

    2010-03-16

    An organic electroluminescent device, includes: a substrate; a hole-injecting electrode (anode) coated over the substrate; a hole injection layer coated over the anode; a hole transporting layer coated over the hole injection layer; a polymer based light emitting layer, coated over the hole transporting layer; a small molecule based light emitting layer, thermally evaporated over the polymer based light emitting layer; and an electron-injecting electrode (cathode) deposited over the electroluminescent polymer layer.

  16. WORKSHOP: HIGH VALUE ROLL TO ROLL MANUFACTURING INNOVATION, DECEMBER...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    will focus on the on the advanced manufacturing technology topic of High Value Roll To ... Unique Metrology and Quality Systems, and Continuous ProcessingProcess Development Needs. ...

  17. Roll to Roll Processing Projects ITN Energy Systems

    Energy Savers [EERE]

    with All Solid State Lithium Batteries * Low-Cost Window Films Compatible with Retrofit - Dynamic Electrochromic Window Coatings - Low-e Window Films with Added Function * ...

  18. A general strategy to construct small molecule biosensors in eukaryotes

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Feng, Justin; Jester, Benjamin W.; Tinberg, Christine E.; Mandell, Daniel J.; Antunes, Mauricio S.; Chari, Raj; Morey, Kevin J.; Rios, Xavier; Medford, June I.; Church, George M.; et al

    2015-12-29

    Biosensors for small molecules can be used in applications that range from metabolic engineering to orthogonal control of transcription. Here, we produce biosensors based on a ligand-binding domain (LBD) by using a method that, in principle, can be applied to any target molecule. The LBD is fused to either a fluorescent protein or a transcriptional activator and is destabilized by mutation such that the fusion accumulates only in cells containing the target ligand. We illustrate the power of this method by developing biosensors for digoxin and progesterone. Addition of ligand to yeast, mammalian, or plant cells expressing a biosensor activatesmore » transcription with a dynamic range of up to ~100-fold. We use the biosensors to improve the biotransformation of pregnenolone to progesterone in yeast and to regulate CRISPR activity in mammalian cells. This work provides a general methodology to develop biosensors for a broad range of molecules in eukaryotes.« less

  19. A Small Molecule That Switches a Ubiquitin Ligase From a Processive...

    Office of Scientific and Technical Information (OSTI)

    Title: A Small Molecule That Switches a Ubiquitin Ligase From a Processive to a Distributive Enzymatic Mechanism Authors: Kathman, Stefan G. ; Span, Ingrid ; Smith, Aaron T. ; Xu, ...

  20. Group specific internal standard technology (GSIST) for simultaneous identification and quantification of small molecules

    DOE Patents [OSTI]

    Adamec, Jiri; Yang, Wen-Chu; Regnier, Fred E

    2014-01-14

    Reagents and methods are provided that permit simultaneous analysis of multiple diverse small molecule analytes present in a complex mixture. Samples are labeled with chemically identical but isotopically distince forms of the labeling reagent, and analyzed using mass spectrometry. A single reagent simultaneously derivatizes multiple small molecule analytes having different reactive functional groups.

  1. Studies of solution-processed organic light-emitting diodes and their materials

    SciTech Connect (OSTI)

    Hellerich, Emily

    2013-05-15

    A hitherto unexplored approach is presented in which a small molecule is used as a host to polymer guests in solution-processed OLEDs. We find that the small molecule host results in much more efficient devices than the often-used alternative polymer host when used for the guests presented. It is likely that nano- and microstructural differences between the hosts contribute to the improvements, which highlights some interesting characteristics that can help to better understand the nature of these mixtures. A number of the guests used in this study were newly synthesized benzobisoxazole-based copolymers. New organic copolymers are presented that are based on the chemical structure of benzobisoxazoles, which have been shown in the past to have good electron transporting properties. The novel concept in this publication pertains to a change in the direction of polymerization, also known as the conjugation pathway, which we show increases the emission efficiency. This work highlights a unique and useful property of organic semiconducting materials in that they can be synthesized to create the desired characteristics. Earlier work is described that kick-started in our research group the use of small molecules in solution-processed OLEDs. Originally these devices were to be used in magnetoresistance studies, but the project took a different path when the devices were more efficient than expected. The efficient use of small molecules in solution-processed OLEDs is highlighted, which at the time was not often the case. Also, the important observation of the effect of solvent choice on the resultant film is emphasized, with discussion of the likely cause of these effects. Microcavity OLEDs are introduced in which the transparent anode ITO is replaced with semi-transparent thin silver, which creates an optical cavity within the devices. The goal was to expand a previous work that created an on-chip spectrometer covering wavelengths 493 to 639 nm. In this case, a spin-coated mixed emitting layer (EML) is used, consisting of a polymer and a small molecule that both emit in the near UV and blue. The resulting combined spectra gives a wide band that can be used to create narrow microcavity emission peaks of 373 to 469 nm, depending on the device thickness (i.e. the cavity’s optical length). In the process of this effort, the mixed EML presented interesting complexities that we attempt to explain via simulation and morphology study.

  2. A Small Molecule That Switches a Ubiquitin Ligase From a Processive to a

    Office of Scientific and Technical Information (OSTI)

    Distributive Enzymatic Mechanism (Journal Article) | SciTech Connect A Small Molecule That Switches a Ubiquitin Ligase From a Processive to a Distributive Enzymatic Mechanism Citation Details In-Document Search Title: A Small Molecule That Switches a Ubiquitin Ligase From a Processive to a Distributive Enzymatic Mechanism Authors: Kathman, Stefan G. ; Span, Ingrid ; Smith, Aaron T. ; Xu, Ziyang ; Zhan, Jennifer ; Rosenzweig, Amy C. ; Statsyuk, Alexander V. [1] + Show Author Affiliations

  3. Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry

    Office of Scientific and Technical Information (OSTI)

    Inhibition (Journal Article) | SciTech Connect SciTech Connect Search Results Journal Article: Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition Citation Details In-Document Search Title: Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition Authors: Melillo, Bruno ; Liang, Shuaiyi ; Park, Jongwoo ; Schön, Arne ; Courter, Joel R. ; LaLonde, Judith M. ; Wendler, Daniel J. ; Princiotto, Amy M. ; Seaman, Michael S. ; Freire, Ernesto ;

  4. A Supramolecular Complex in Small-Molecule Solar Cells based on Contorted

    Office of Scientific and Technical Information (OSTI)

    Aromatic Molecules (Journal Article) | SciTech Connect A Supramolecular Complex in Small-Molecule Solar Cells based on Contorted Aromatic Molecules Citation Details In-Document Search Title: A Supramolecular Complex in Small-Molecule Solar Cells based on Contorted Aromatic Molecules Authors: Kang S. ; Kim, J ; Chiu, C ; Ahn, S ; Schiros, T ; Lee, S ; Yager, K ; Toney, M ; Loo, Y ; Nuckolls, C Publication Date: 2012-08-20 OSTI Identifier: 1069683 Report Number(s): BNL--100255-2013-JA Journal

  5. Small Molecule Adsorption in Open-Site Metal-Organic Frameworks: A

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Systematic Density Functional Theory Study for Rational Design | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Small Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design Previous Next List Kyuho Lee, Joshua D. Howe, Li-Chiang Lin, Berend Smit, and Jeffrey B. Neaton, Chem. Mater. 27, 668-678 (2015) DOI: 10.1021/cm502760q Abstract: Using density functional theory, we systematically

  6. Development of chiral LC-MS methods for small molecules and their applications i

    Office of Scientific and Technical Information (OSTI)

    chiral LC-MS methods for small molecules and their applications i n the analysis of enantiomeric composition and pharmacokinetic studies Meera Jay Desai A dissertation submitted to the graduate faculty in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY Major: Analytical Chemistry Program of Study Committee: Daniel W. Armstrong, Major Professor Edward S. Yeung Robsrt S. Houk Victor S.-Y. Lin Gregory Phillips Iowa State University Ames, Iowa 2004 .. 11 Graduate

  7. Mathematical modeling of the aptamers and its effect on small molecule

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    transport into the cell | The Ames Laboratory Mathematical modeling of the aptamers and its effect on small molecule transport into the cell In this proposed research, we expect to explore the hypothesis that the levels of accumulation of chemicals by cells can be mediated by mobile intracellular receptors1. As initial evidence of this hypothesis, we have recently determined experimentally that bacterial uptake of a toxin can be increased by aptamer receptors expressed by the cells. We

  8. Reprogramming Bacteria to Seek and Destroy Small Molecules (JGI Seventh Annual User Meeting 2012: Genomics of Energy and Environment)

    SciTech Connect (OSTI)

    Gallivan, Justin [Emory University] [Emory University

    2012-03-21

    Justin Gallivan, of Emory University presents a talk titled "Reprogramming Bacteria to Seek and Destroy Small Molecules" at the JGI User 7th Annual Genomics of Energy & Environment Meeting on March 21, 2012 in Walnut Creek, Calif

  9. Reprogramming Bacteria to Seek and Destroy Small Molecules (JGI Seventh Annual User Meeting 2012: Genomics of Energy and Environment)

    ScienceCinema (OSTI)

    Gallivan, Justin [Emory University

    2013-01-22

    Justin Gallivan, of Emory University presents a talk titled "Reprogramming Bacteria to Seek and Destroy Small Molecules" at the JGI User 7th Annual Genomics of Energy & Environment Meeting on March 21, 2012 in Walnut Creek, Calif

  10. WORKSHOP: HIGH VALUE ROLL TO ROLL (HV R2R) MANUFACTURING INNOVATION...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    the advanced manufacturing technology topic of HV R2R. Discussion topics included Advanced Deposition Processing and Printing, Unique Metrology and Quality Systems, and Continuous ...

  11. Roll-to-Roll Electrode Processing and Materials NDE for Advanced Lithium Secondary Batteries

    Broader source: Energy.gov [DOE]

    2013 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting

  12. XAFS investigation of polyamidoxime-bound uranyl contests the paradigm from small molecule studies

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mayes, Richard T.; Piechowicz, Marek; Lin, Zekai; Veith, Gabriel M.; Dai, Sheng; Lin, Wenbin; Abney, C. W.; Bryantsev, V. S.

    2015-11-12

    In this study, limited resource availability and population growth have motivated interest in harvesting valuable metals from unconventional reserves, but developing selective adsorbents for this task requires structural knowledge of metal binding environments. Amidoxime polymers have been identified as the most promising platform for large-scale extraction of uranium from seawater. However, despite more than 30 years of research, the uranyl coordination environment on these adsorbents has not been positively identified. We report the first XAFS investigation of polyamidoxime-bound uranyl, with EXAFS fits suggesting a cooperative chelating model, rather than the tridentate or η2 motifs proposed by small molecule and computationalmore » studies. Samples exposed to environmental seawater also display a feature consistent with a μ2-oxo-bridged transition metal in the uranyl coordination sphere, suggesting in situ formation of a specific binding site or mineralization of uranium on the polymer surface. These unexpected findings challenge several long-held assumptions and have significant implications for development of polymer adsorbents with high selectivity.« less

  13. In-situ characterization of colloidal soft solution processes. (Technical

    Office of Scientific and Technical Information (OSTI)

    Report) | SciTech Connect In-situ characterization of colloidal soft solution processes. Citation Details In-Document Search Title: In-situ characterization of colloidal soft solution processes. The purpose of this program was to investigate methods to characterize the colloidal stability of nanoparticles during the synthesis reaction, and to characterize their organization related to interparticle forces. Studies were attempted using Raman spectroscopy and ultrasonic attenuation to observe

  14. High open-circuit voltage small-molecule p-DTS(FBTTh 2 )2.ICBA bulk heterojunction solar cells – morphology, excited-state dynamics, and photovoltaic performance

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ko Kyaw, Aung Ko; Gehrig, Dominik; Zhang, Jie; Huang, Ye; Bazan, Guillermo C.; Laquai, Frédéric; Nguyen, Thuc -Quyen

    2014-11-27

    The photovoltaic performance of bulk heterojunction solar cells using the solution-processable small molecule donor 7,7'-(4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b']dithiophene-2,6-diyl)bis(6-fluoro-4-(5'-hexyl-[2,2'-bithiophene]-5-yl)benzo[c][1,2,5]thiadiazole) (p-DTS(FBTTh2)2 in combination with indene-C60 bis-adduct (ICBA) as an acceptor is systematically optimized by altering the processing conditions. A high open-circuit voltage of 1 V, more than 0.2 V higher than that of a p-DTS(FBTTh2)2:PC70BM blend, is achieved. However, the power conversion efficiency remains around 5% and thus is lower than ~8% previously reported for p-DTS(FBTTh2)2:PC70BM. Transient absorption (TA) pump–probe spectroscopy over a wide spectral (Vis-NIR) and dynamic (fs to μs) range in combination with multivariate curve resolution analysis of the TA data reveals thatmore » generation of free charges is more efficient in the blend with PC70BM as an acceptor. In contrast, blends with ICBA create more coulombically bound interfacial charge transfer (CT) states, which recombine on the sub-nanosecond timescale by geminate recombination. Furthermore, the ns to μs charge carrier dynamics in p-DTS(FBTTh2)2:ICBA blends are only weakly intensity dependent implying a significant contribution of recombination from long-lived CT states and trapped charges, while those in p-DTS(FBTTh2)2:PC70BM decay via an intensity-dependent recombination mechanism indicating that spatially separated (free) charge carriers are observed, which can be extracted as photocurrent from the device.« less

  15. Evidence for small-molecule-mediated loop stabilization in the structure of the isolated Pin1 WW domain

    SciTech Connect (OSTI)

    Mortenson, David E.; Kreitler, Dale F.; Yun, Hyun Gi; Gellman, Samuel H., E-mail: gellman@chem.wisc.edu; Forest, Katrina T., E-mail: gellman@chem.wisc.edu [University of Wisconsin-Madison, Madison, WI 53706 (United States)

    2013-12-01

    Two structures of a small protein with a defined tertiary fold, the isolated Pin1 WW domain, have been determined via racemic crystallization with small-molecule additives. These additives, which are either racemic or achiral, appear to stabilize a dynamic loop region of the structure. The human Pin1 WW domain is a small autonomously folding protein that has been useful as a model system for biophysical studies of ?-sheet folding. This domain has resisted previous attempts at crystallization for X-ray diffraction studies, perhaps because of intrinsic conformational flexibility that interferes with the formation of a crystal lattice. Here, the crystal structure of the human Pin1 WW domain has been obtained via racemic crystallization in the presence of small-molecule additives. Both enantiomers of a 36-residue variant of the Pin1 WW domain were synthesized chemically, and the l- and d-polypeptides were combined to afford diffracting crystals. The structural data revealed packing interactions of small carboxylic acids, either achiral citrate or a d,l mixture of malic acid, with a mobile loop region of the WW-domain fold. These interactions with solution additives may explain our success in crystallization of this protein racemate. Molecular-dynamics simulations starting from the structure of the Pin1 WW domain suggest that the crystal structure closely resembles the conformation of this domain in solution. The structural data presented here should provide a basis for further studies of this important model system.

  16. Organic electronic devices with multiple solution-processed layers

    DOE Patents [OSTI]

    Forrest, Stephen R.; Lassiter, Brian E.; Zimmerman, Jeramy D.

    2015-08-04

    A method of fabricating a tandem organic photosensitive device involves depositing a first layer of an organic electron donor type material film by solution-processing of the organic electron donor type material dissolved in a first solvent; depositing a first layer of an organic electron acceptor type material over the first layer of the organic electron donor type material film by a dry deposition process; depositing a conductive layer over the interim stack by a dry deposition process; depositing a second layer of the organic electron donor type material over the conductive layer by solution-processing of the organic electron donor type material dissolved in a second solvent, wherein the organic electron acceptor type material and the conductive layer are insoluble in the second solvent; depositing a second layer of an organic electron acceptor type material over the second layer of the organic electron donor type material film by a dry deposition process, resulting in a stack.

  17. Molecular and Hybrid Solution Processable Thermoelectrics | MIT-Harvard

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Center for Excitonics and Hybrid Solution Processable Thermoelectrics February 15, 2011 at 3pm/36-428 Rachel Segalman University of California, Berkeley segalman_001 abstract: Thermoelectric materials for energy generation have several advantages over conventional power cycles including lack of moving parts, silent operation, miniaturizability, and CO2 free conversion of heat to electricity. Excellent thermoelectric efficiency requires a combination of high thermopower (S, V/K), high

  18. Surface-supported Ag islands stabilized by a quantum size effect: Their interaction with small molecules relevant to ethylene epoxidation

    SciTech Connect (OSTI)

    Shao, Dahai

    2013-05-15

    This dissertation focuses on how QSE-stabilized, surface-supported Ag nanoclusters will interact with ethylene or oxygen. Experiments are performed to determine whether the QSE-mediated Ag islands react differently toward adsorption of ethylene or oxygen, or whether the adsorption of these small molecules will affect the QSE-mediated stability of Ag islands. Studies of the interaction of oxygen with Ag/Si(111)-77 were previously reported, but these studies were performed at a low Ag coverage where 3D Ag islands were not formed. So the study of such a system at a higher Ag coverage will be a subject of this work. The interaction of ethylene with Ag/Si(111)-77, as well as the interaction of oxygen with Ag/NiAl(110) are also important parts of this study.

  19. Actinide solution processing at the Rocky Flats Environmental Technology Site

    SciTech Connect (OSTI)

    1995-04-01

    The Department of Energy (DOE) has prepared an Environmental Assessment (EA), DOE/EA-1039, for radioactive solution removal and processing at Rocky Flats Environmental Technology Site, Golden, Colorado. The proposal for solution removal and processing is in response to independent safety assessments and an agreement with the State of Colorado to remove mixed residues at Rocky Flats and reduce the risk of future accidents. Monthly public meetings were held during the scoping and preparation of the EA. The scope of the EA included evaluations of alternative methods and locations of solution processing. A comment period from February 20, 1995 through March 21, 1995 was provided to the public and the State of Colorado to offer written comment on the EA. Comments were received from the State of Colorado and the U.S. Environmental Protection Agency. A response to the agency comments is included in the Final EA.

  20. Investigation of solution-processed bismuth-niobium-oxide films

    SciTech Connect (OSTI)

    Inoue, Satoshi; Ariga, Tomoki; Matsumoto, Shin; Onoue, Masatoshi; Miyasako, Takaaki; Tokumitsu, Eisuke; Shimoda, Tatsuya; Chinone, Norimichi; Cho, Yasuo

    2014-10-21

    The characteristics of bismuth-niobium-oxide (BNO) films prepared using a solution process were investigated. The BNO film annealed at 550C involving three phases: an amorphous phase, Bi?NbO? fluorite microcrystals, and Nb-rich cubic pyrochlore microcrystals. The cubic pyrochlore structure, which was the main phase in this film, has not previously been reported in BNO films. The relative dielectric constant of the BNO film was approximately 140, which is much higher than that of a corresponding film prepared using a conventional vacuum sputtering process. Notably, the cubic pyrochlore microcrystals disappeared with increasing annealing temperature and were replaced with triclinic ?-BiNbO? crystals at 590C. The relative dielectric constant also decreased with increasing annealing temperature. Therefore, the high relative dielectric constant of the BNO film annealed at 550C is thought to result from the BNO cubic pyrochlore structure. In addition, the BNO films annealed at 500C contained approximately 6.5 atm.% carbon, which was lost at approximately 550C. This result suggests that the carbon in the BNO film played an important role in the formation of the cubic pyrochlore structure.

  1. Structural and optoelectronic properties of hybrid bulk-heterojunction materials based on conjugated small molecules and mesostructured TiO{sub 2}

    SciTech Connect (OSTI)

    Phan, Hung [Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106 (United States); Jahnke, Justin P.; Chmelka, Bradley F. [Department of Chemical Engineering, University of California, Santa Barbara, California 93106 (United States); Nguyen, Thuc-Quyen, E-mail: quyen@chem.ucsb.edu [Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106 (United States); Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah (Saudi Arabia)

    2014-06-09

    Improved hybrid bulk-heterojunction materials was fabricated by spin-casting a benchmark conjugated small molecule, namely, 3,6-bis(5-(benzofuran-2-yl)thiophen-2-yl)-2,5-bis(2-ethylhexyl) pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione (DPP(TBFu){sub 2}), into mesostructured TiO{sub 2}. Due to both a reduced molecular size and less hydrophobic nature of the conjugated molecules (relative to conjugated polymers), homogeneous and improved infiltration into the mesoporous TiO{sub 2} are achieved without the need for pre-treatment of the TiO{sub 2}. Remarkably, this small molecule can realize loadings of up to 25% of the total pore volume2.5 the typical loadings achieved for conjugated polymers. The small molecule loading was determined using dynamic secondary ion mass spectroscopy and absorption spectroscopy. Further characterization such as charge transfer and nanoscale conducting atomic force microscopy helps to demonstrate the promise and viability of small molecule donors for hybrid optoelectronic devices.

  2. Photochemically enhanced binding of small molecules to the tumor necrosis factor receptor-1 inhibits the binding of TNF-[alpha

    SciTech Connect (OSTI)

    Carter, Percy H.; Scherle, Peggy A.; Muckelbauer, Jodi K.; Voss, Matthew E.; Liu, Rui-qin; Thompson III, Lorin A.; Xu, Meizhong; Lo, Yvonne C.; Li, Zhong; Strzemienski, Paul; Yang, Gengjie; Falahatpishen, Nikoo; Farrow, Neil A.; Tebben, Andrew J.; Underwood, Denis; Trzaskos, James M.; Friedman, Steven M.; Newton, Robert C.; Decicco, Carl P.

    2010-03-05

    The binding of tumor necrosis factor alpha (TNF-{alpha}) to the type-1 TNF receptor (TNFRc1) plays an important role in inflammation. Despite the clinical success of biologics (antibodies, soluble receptors) for treating TNF-based autoimmune conditions, no potent small molecule antagonists have been developed. Our screening of chemical libraries revealed that N-alkyl 5-arylidene-2-thioxo-1,3-thiazolidin-4-ones were antagonists of this protein-protein interaction. After chemical optimization, we discovered IW927, which potently disrupted the binding of TNF-{alpha} to TNFRc1 (IC{sub 50} = 50 nM) and also blocked TNF-stimulated phosphorylation of I{kappa}-B in Ramos cells (IC{sub 50} = 600 nM). This compound did not bind detectably to the related cytokine receptors TNFRc2 or CD40, and did not display any cytotoxicity at concentrations as high as 100 {micro}M. Detailed evaluation of this and related molecules revealed that compounds in this class are 'photochemically enhanced' inhibitors, in that they bind reversibly to the TNFRc1 with weak affinity (ca. 40-100 mM) and then covalently modify the receptor via a photochemical reaction. We obtained a crystal structure of IV703 (a close analog of IW927) bound to the TNFRc1. This structure clearly revealed that one of the aromatic rings of the inhibitor was covalently linked to the receptor through the main-chain nitrogen of Ala-62, a residue that has already been implicated in the binding of TNF-{alpha} to the TNFRc1. When combined with the fact that our inhibitors are reversible binders in light-excluded conditions, the results of the crystallography provide the basis for the rational design of nonphotoreactive inhibitors of the TNF-{alpha}-TNFRc1 interaction.

  3. Discovery and Characterization of a Cell-Permeable, Small-Molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site

    SciTech Connect (OSTI)

    Yang, Jingsong; Campobasso, Nino; Biju, Mangatt P.; Fisher, Kelly; Pan, Xiao-Qing; Cottom, Josh; Galbraith, Sarah; Ho, Thau; Zhang, Hong; Hong, Xuan; Ward, Paris; Hofmann, Glenn; Siegfried, Brett; Zappacosta, Francesca; Washio, Yoshiaki; Cao, Ping; Qu, Junya; Bertrand, Sophie; Wang, Da-Yuan; Head, Martha S.; Li, Hu; Moores, Sheri; Lai, Zhihong; Johanson, Kyung; Burton, George; Erickson-Miller, Connie; Simpson, Graham; Tummino, Peter; Copeland, Robert A.; Oliff, Allen

    2014-10-02

    c-Abl kinase activity is regulated by a unique mechanism involving the formation of an autoinhibited conformation in which the N-terminal myristoyl group binds intramolecularly to the myristoyl binding site on the kinase domain and induces the bending of the {alpha}I helix that creates a docking surface for the SH2 domain. Here, we report a small-molecule c-Abl activator, DPH, that displays potent enzymatic and cellular activity in stimulating c-Abl activation. Structural analyses indicate that DPH binds to the myristoyl binding site and prevents the formation of the bent conformation of the {alpha}I helix through steric hindrance, a mode of action distinct from the previously identified allosteric c-Abl inhibitor, GNF-2, that also binds to the myristoyl binding site. DPH represents the first cell-permeable, small-molecule tool compound for c-Abl activation.

  4. High open-circuit voltage small-molecule p-DTS(FBTTh 2 )2.ICBA bulk heterojunction solar cells – morphology, excited-state dynamics, and photovoltaic performance

    SciTech Connect (OSTI)

    Ko Kyaw, Aung Ko; Gehrig, Dominik; Zhang, Jie; Huang, Ye; Bazan, Guillermo C.; Laquai, Frédéric; Nguyen, Thuc -Quyen

    2014-11-27

    The photovoltaic performance of bulk heterojunction solar cells using the solution-processable small molecule donor 7,7'-(4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b']dithiophene-2,6-diyl)bis(6-fluoro-4-(5'-hexyl-[2,2'-bithiophene]-5-yl)benzo[c][1,2,5]thiadiazole) (p-DTS(FBTTh2)2 in combination with indene-C60 bis-adduct (ICBA) as an acceptor is systematically optimized by altering the processing conditions. A high open-circuit voltage of 1 V, more than 0.2 V higher than that of a p-DTS(FBTTh2)2:PC70BM blend, is achieved. However, the power conversion efficiency remains around 5% and thus is lower than ~8% previously reported for p-DTS(FBTTh2)2:PC70BM. Transient absorption (TA) pump–probe spectroscopy over a wide spectral (Vis-NIR) and dynamic (fs to μs) range in combination with multivariate curve resolution analysis of the TA data reveals that generation of free charges is more efficient in the blend with PC70BM as an acceptor. In contrast, blends with ICBA create more coulombically bound interfacial charge transfer (CT) states, which recombine on the sub-nanosecond timescale by geminate recombination. Furthermore, the ns to μs charge carrier dynamics in p-DTS(FBTTh2)2:ICBA blends are only weakly intensity dependent implying a significant contribution of recombination from long-lived CT states and trapped charges, while those in p-DTS(FBTTh2)2:PC70BM decay via an intensity-dependent recombination mechanism indicating that spatially separated (free) charge carriers are observed, which can be extracted as photocurrent from the device.

  5. Interfacial engineering of solution-processed Ni nanochain-SiOx (x < 2)

    Office of Scientific and Technical Information (OSTI)

    cermets towards thermodynamically stable, anti-oxidation solar selective absorbers (Journal Article) | SciTech Connect Interfacial engineering of solution-processed Ni nanochain-SiOx (x < 2) cermets towards thermodynamically stable, anti-oxidation solar selective absorbers Citation Details In-Document Search This content will become publicly available on April 1, 2017 Title: Interfacial engineering of solution-processed Ni nanochain-SiOx (x < 2) cermets towards thermodynamically

  6. Solution-Processed Solar Cells using Colloidal Quantum Dots | MIT-Harvard

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Center for Excitonics Solution-Processed Solar Cells using Colloidal Quantum Dots September 27, 2012 at 3pm/36-428 Ted Sargent Department of Electrical and Computer Engineering - Canada Research Chair in Nanotechnology, University of Toronto, Canada sargent001_000 Abstract: Solution-processed photovoltaics offer a cost-effective path to harvesting the abundant resource that is solar energy. The organic and polymer semiconductors at the heart of these devices generally absorb visible light;

  7. Shift in the Equilibrium between On and Off States of the Allosteric Switch in Ras-GppNHp Affected by Small Molecules and Bulk Solvent Composition

    SciTech Connect (OSTI)

    Holzapfel, Genevieve; Buhrman, Greg; Mattos, Carla

    2012-08-31

    Ras GTPase cycles between its active GTP-bound form promoted by GEFs and its inactive GDP-bound form promoted by GAPs to affect the control of various cellular functions. It is becoming increasingly apparent that subtle regulation of the GTP-bound active state may occur through promotion of substates mediated by an allosteric switch mechanism that induces a disorder to order transition in switch II upon ligand binding at an allosteric site. We show with high-resolution structures that calcium acetate and either dithioerythritol (DTE) or dithiothreitol (DTT) soaked into H-Ras-GppNHp crystals in the presence of a moderate amount of poly(ethylene glycol) (PEG) can selectively shift the equilibrium to the 'on' state, where the active site appears to be poised for catalysis (calcium acetate), or to what we call the 'ordered off' state, which is associated with an anticatalytic conformation (DTE or DTT). We also show that the equilibrium is reversible in our crystals and dependent on the nature of the small molecule present. Calcium acetate binding in the allosteric site stabilizes the conformation observed in the H-Ras-GppNHp/NOR1A complex, and PEG, DTE, and DTT stabilize the anticatalytic conformation observed in the complex between the Ras homologue Ran and Importin-{beta}. The small molecules are therefore selecting biologically relevant conformations in the crystal that are sampled by the disordered switch II in the uncomplexed GTP-bound form of H-Ras. In the presence of a large amount of PEG, the ordered off conformation predominates, whereas in solution, in the absence of PEG, switch regions appear to remain disordered in what we call the off state, unable to bind DTE.

  8. Pharmacokinetic drivers of toxicity for basic molecules: Strategy to lower pKa results in decreased tissue exposure and toxicity for a small molecule Met inhibitor

    SciTech Connect (OSTI)

    Diaz, Dolores; Ford, Kevin A.; Hartley, Dylan P.; Harstad, Eric B.; Cain, Gary R.; Achilles-Poon, Kirsten; Nguyen, Trung; Peng, Jing; Zheng, Zhong; Merchant, Mark; Sutherlin, Daniel P.; Gaudino, John J.; Kaus, Robert; Lewin-Koh, Sock C.; Choo, Edna F.; Liederer, Bianca M.; Dambach, Donna M.

    2013-01-01

    Several toxicities are clearly driven by free drug concentrations in plasma, such as toxicities related to on-target exaggerated pharmacology or off-target pharmacological activity associated with receptors, enzymes or ion channels. However, there are examples in which organ toxicities appear to correlate better with total drug concentrations in the target tissues, rather than with free drug concentrations in plasma. Here we present a case study in which a small molecule Met inhibitor, GEN-203, with significant liver and bone marrow toxicity in preclinical species was modified with the intention of increasing the safety margin. GEN-203 is a lipophilic weak base as demonstrated by its physicochemical and structural properties: high LogD (distribution coefficient) (4.3) and high measured pKa (7.45) due to the basic amine (N-ethyl-3-fluoro-4-aminopiperidine). The physicochemical properties of GEN-203 were hypothesized to drive the high distribution of this compound to tissues as evidenced by a moderately-high volume of distribution (Vd > 3 l/kg) in mouse and subsequent toxicities of the compound. Specifically, the basicity of GEN-203 was decreased through addition of a second fluorine in the 3-position of the aminopiperidine to yield GEN-890 (N-ethyl-3,3-difluoro-4-aminopiperidine), which decreased the volume of distribution of the compound in mouse (Vd = 1.0 l/kg), decreased its tissue drug concentrations and led to decreased toxicity in mice. This strategy suggests that when toxicity is driven by tissue drug concentrations, optimization of the physicochemical parameters that drive tissue distribution can result in decreased drug concentrations in tissues, resulting in lower toxicity and improved safety margins. -- Highlights: ? Lower pKa for a small molecule: reduced tissue drug levels and toxicity. ? New analysis tools to assess electrostatic effects and ionization are presented. ? Chemical and PK drivers of toxicity can be leveraged to improve safety.

  9. Oxidation-resistant, solution-processed plasmonic Ni nanochain-SiO{sub x}

    Office of Scientific and Technical Information (OSTI)

    (x < 2) selective solar thermal absorbers (Journal Article) | SciTech Connect Oxidation-resistant, solution-processed plasmonic Ni nanochain-SiO{sub x} (x < 2) selective solar thermal absorbers Citation Details In-Document Search Title: Oxidation-resistant, solution-processed plasmonic Ni nanochain-SiO{sub x} (x < 2) selective solar thermal absorbers Metal oxidation at high temperatures has long been a challenge in cermet solar thermal absorbers, which impedes the development of

  10. HIV-1 entry inhibition by small-molecule CCR5 antagonists: A combined molecular modeling and mutant study using a high-throughput assay

    SciTech Connect (OSTI)

    Labrecque, Jean; Metz, Markus; Lau, Gloria; Darkes, Marilyn C.; Wong, Rebecca S.Y.; Bogucki, David; Carpenter, Bryon; Chen Gang; Li Tongshuang; Nan, Susan; Schols, Dominique; Bridger, Gary J.; Fricker, Simon P.; Skerlj, Renato T.

    2011-05-10

    Based on the attrition rate of CCR5 small molecule antagonists in the clinic the discovery and development of next generation antagonists with an improved pharmacology and safety profile is necessary. Herein, we describe a combined molecular modeling, CCR5-mediated cell fusion, and receptor site-directed mutagenesis approach to study the molecular interactions of six structurally diverse compounds (aplaviroc, maraviroc, vicriviroc, TAK-779, SCH-C and a benzyloxycarbonyl-aminopiperidin-1-yl-butane derivative) with CCR5, a coreceptor for CCR5-tropic HIV-1 strains. This is the first study using an antifusogenic assay, a model of the interaction of the gp120 envelope protein with CCR5. This assay avoids the use of radioactivity and HIV infection assays, and can be used in a high throughput mode. The assay was validated by comparison with other established CCR5 assays. Given the hydrophobic nature of the binding pocket several binding models are suggested which could prove useful in the rational drug design of new lead compounds.

  11. Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

    SciTech Connect (OSTI)

    Silvestrelli, Pier Luigi; Ambrosetti, Alberto

    2014-03-28

    The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H{sub 2}, H{sub 2}O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

  12. Efficiency and throughput advances in continuous roll-to-roll a-Si alloy PV manufacturing technology: Annual technical progress report: 22 June 1998--21 June 1999

    SciTech Connect (OSTI)

    Izu, M.

    1999-11-09

    This document reports on work performed by Energy Conversion Devices, Inc. (ECD) during Phase 1 of this subcontract. During this period, ECD researchers: (1) Completed design and construction of new, improved substrate heater; (2) Tested and verified improved performance of the new substrate heater in the pilot machine; (3) Verified improved performance of the new substrate heater in the production machine; (4) Designed and bench-tested a new infrared temperature sensor; (5) Installed a prototype new infrared temperature sensor in the production machine for evaluation; (6) Designed a new rolling thermocouple temperature sensor; (7) Designed and bench-tested a reflectometer for the backreflector deposition machine; (8) Designed and bench-tested in-line non-contacting cell diagnostic sensor and PV capacitive diagnostic system; (9) Installed the in-line cell diagnostic sensor in the 5-MW a-Si deposition machine for evaluation; (10) Demonstrated a new low-cost zinc metal process in the pilot back reflector machine; and (11) Fully tested a new cathode design for improved uniformity.

  13. Tolerance of Three-Stage CIGS Deposition to Variations Imposed by Roll-to-Roll Processing: Final Technical Report, May 2003 - September 2005

    SciTech Connect (OSTI)

    Beck, M. E.; Britt, J. S.

    2006-01-01

    Three-stage co-evaporation of CIGS imposes stringent limits on the parameter space if high-efficient devices are to result. Substrate temperatures during the 1st stage (as well as during the 2nd and 3rd stage), Se partial pressure, and amount of Na supplied are critical for good nucleation, proper In-Ga-selenide precursor phase, and diffusion of Cu into the precursor, as well as diffusion of Ga through the film. In addition, the degree of Cu-rich excursion impacts maximum performance and process tolerance. Enveloping the above is the basic time-temperature profile inextricably linked to the metals delivery rates. Although high-efficiency, three-stage deposited CIGS devices on the R&D scale are grown at about 20-45 minutes to thicknesses of 2 to 2.5 m, the latter is not a viable approach for an economic manufacturing process. At Global Solar Energy, Inc., CIGS films are typically grown in about 6 minutes to thicknesses of less than 2 m. At the same time, the emissivity and thermal conductivity of stainless steel is vastly different from that of glass, and the reduced growth time poses restrictions on the substrate temperature ramp rates and diffusion of species (reaction kinetics). Material compatibility in the highly corrosive Se environment places limitations on the substrate heaters; i.e., substrate temperatures. Finally, one key advantage of a RTR deposition approach (compact equipment) restricts post CIGS Se exposure and cool-down rates to be vastly different than those practiced in the laboratory.

  14. Multi-functional ultrathin PdxCu1-x and Pt~PdxCu1-x one-dimensional nanowire motifs for various small molecule oxidation reactions

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Liu, Haiqing; Wong, Stanislaus S.; Adzic, Radoslav R.

    2015-11-18

    Developing novel electrocatalysts for small molecule oxidation processes, including formic acid oxidation (FAOR), methanol oxidation reaction (MOR), and ethanol oxidation reaction (EOR), denoting the key anodic reactions for their respective fuel cell configurations, is a significant and relevant theme of recent efforts in the field. Herein, in this report, we demonstrated a concerted effort to couple and combine the benefits of small size, anisotropic morphology, and tunable chemical composition in order to devise a novel “family” of functional architectures. In particular, we have fabricated not only ultrathin 1-D Pd1–xCux alloys but also Pt-coated Pd1–xCux (i.e., Pt~Pd1–xCux; herein the ~ indicatesmore » an intimate association, but not necessarily actual bond formation, between the inner bimetallic core and the Pt outer shell) core–shell hierarchical nanostructures with readily tunable chemical compositions by utilizing a facile, surfactant-based, wet chemical synthesis coupled with a Cu underpotential deposition technique. Our main finding is that our series of as-prepared nanowires are functionally flexible. More precisely, we demonstrate that various examples within this “family” of structural motifs can be tailored for exceptional activity with all 3 of these important electrocatalytic reactions. In particular, we note that our series of Pd1–xCux nanowires all exhibit enhanced FAOR activities as compared with not only analogous Pd ultrathin nanowires but also commercial Pt and Pd standards, with Pd9Cu representing the “optimal” composition. Moreover, our group of Pt~Pd1–xCux nanowires consistently outperformed not only commercial Pt NPs but also ultrathin Pt nanowires by several fold orders of magnitude for both the MOR and EOR reactions in alkaline media. As a result, the variation of the MOR and EOR performance with the chemical composition of our ultrathin Pt~Pd1–xCux nanowires was also discussed.« less

  15. Horizontal molecular orientation in solution-processed organic light-emitting diodes

    SciTech Connect (OSTI)

    Zhao, L.; Inoue, M.; Komino, T.; Kim, J.-H.; Ribierre, J. C. E-mail: adachi@cstf.kyushu-u.ac.jp [Center for Organic Photonics and Electronics Research , Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395; Japan Science and Technology Agency , ERATO, Adachi Molecular Exciton Engineering Project, c and others

    2015-02-09

    Horizontal orientation of the emission transition dipole moments achieved in glassy vapor-deposited organic thin films leads to an enhancement of the light out-coupling efficiency in organic light-emitting diodes (OLEDs). Here, our combined study of variable angle spectroscopic ellipsometry and angle dependent photoluminescence demonstrates that such a horizontal orientation can be achieved in glassy spin-coated organic films based on a composite blend of a heptafluorene derivative as a dopant and a 4,4?-bis(N-carbazolyl)-1,1?-biphenyl as a host. Solution-processed fluorescent OLEDs with horizontally oriented heptafluorene emitters were then fabricated and emitted deep blue electroluminescence with an external quantum efficiency as high as 5.3%.

  16. Modifying the organic/electrode interface in Organic Solar Cells (OSCs) and improving the efficiency of solution-processed phosphorescent Organic Light-Emitting Diodes (OLEDs)

    SciTech Connect (OSTI)

    Xiao, Teng

    2012-04-27

    Organic semiconductors devices, such as, organic solar cells (OSCs), organic light-emitting diodes (OLEDs) and organic field-effect transistors (OFETs) have drawn increasing interest in recent decades. As organic materials are flexible, light weight, and potentially low-cost, organic semiconductor devices are considered to be an alternative to their inorganic counterparts. This dissertation will focus mainly on OSCs and OLEDs. As a clean and renewable energy source, the development of OSCs is very promising. Cells with 9.2% power conversion efficiency (PCE) were reported this year, compared to < 8% two years ago. OSCs belong to the so-called third generation solar cells and are still under development. While OLEDs are a more mature and better studied field, with commercial products already launched in the market, there are still several key issues: (1) the cost of OSCs/OLEDs is still high, largely due to the costly manufacturing processes; (2) the efficiency of OSCs/OLEDs needs to be improved; (3) the lifetime of OSCs/OLEDs is not sufficient compared to their inorganic counterparts; (4) the physics models of the behavior of the devices are not satisfactory. All these limitations invoke the demand for new organic materials, improved device architectures, low-cost fabrication methods, and better understanding of device physics. For OSCs, we attempted to improve the PCE by modifying the interlayer between active layer/metal. We found that ethylene glycol (EG) treated poly(3,4-ethylenedioxythiophene): polystyrenesulfonate (PEDOT: PSS) improves hole collection at the metal/polymer interface, furthermore it also affects the growth of the poly(3- hexylthiophene) (P3HT):phenyl-C61-butyric acid methyl ester (PCBM) blends, making the phase segregation more favorable for charge collection. We then studied organic/inorganic tandem cells. We also investigated the effect of a thin LiF layer on the hole-collection of copper phthalocyanine (CuPc)/C70-based small molecular OSCs. A thin LiF layer serves typically as the electron injection layer in OLEDs and electron collection interlayer in the OSCs. However, several reports showed that it can also assist in holeinjection in OLEDs. Here we first demonstrate that it assists hole-collection in OSCs, which is more obvious after air-plasma treatment, and explore this intriguing dual role. For OLEDs, we focus on solution processing methods to fabricate highly efficient phosphorescent OLEDs. First, we investigated OLEDs with a polymer host matrix, and enhanced charge injection by adding hole- and electron-transport materials into the system. We also applied a hole-blocking and electron-transport material to prevent luminescence quenching by the cathode. Finally, we substituted the polymer host by a small molecule, to achieve more efficient solution processed small molecular OLEDs (SMOLEDs); this approach is cost-effective in comparison to the more common vacuum thermal evaporation. All these studies help us to better understand the underlying relationship between the organic semiconductor materials and the OSCs and OLEDs performance and will subsequently assist in further enhancing the efficiencies of OSCs and OLEDs. With better efficiency and longer lifetime, the OSCs and OLEDs will be competitive with their inorganic counterparts.

  17. Solution processed lanthanum aluminate gate dielectrics for use in metal oxide-based thin film transistors

    SciTech Connect (OSTI)

    Esro, M.; Adamopoulos, G.; Mazzocco, R.; Kolosov, O.; Krier, A.; Vourlias, G.; Milne, W. I.

    2015-05-18

    We report on ZnO-based thin-film transistors (TFTs) employing lanthanum aluminate gate dielectrics (La{sub x}Al{sub 1−x}O{sub y}) grown by spray pyrolysis in ambient atmosphere at 440 °C. The structural, electronic, optical, morphological, and electrical properties of the La{sub x}Al{sub 1−x}O{sub y} films and devices as a function of the lanthanum to aluminium atomic ratio were investigated using a wide range of characterization techniques such as UV-visible absorption spectroscopy, impedance spectroscopy, spectroscopic ellipsometry, atomic force microscopy, x-ray diffraction, and field-effect measurements. As-deposited LaAlO{sub y} dielectrics exhibit a wide band gap (∼6.18 eV), high dielectric constant (k ∼ 16), low roughness (∼1.9 nm), and very low leakage currents (<3 nA/cm{sup 2}). TFTs employing solution processed LaAlO{sub y} gate dielectrics and ZnO semiconducting channels exhibit excellent electron transport characteristics with hysteresis-free operation, low operation voltages (∼10 V), high on/off current modulation ratio of >10{sup 6}, subthreshold swing of ∼650 mV dec{sup −1}, and electron mobility of ∼12 cm{sup 2} V{sup −1} s{sup −1}.

  18. Solution Processable n-Type Perylene Diimide Copolymers for Organic Photovoltaics

    SciTech Connect (OSTI)

    Liang, Z.; Cormier, R. A.; Nardes, A. M.; Gregg, B. A.

    2011-01-01

    Perylene diimides are known as promising n-type semiconductor building blocks. Here we report the synthesis and characterization of a set of three soluble poly(perylene diimide)s and their preliminary characterization in organic photovoltaic cells. These polymers are made through the polycondensation of perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA) with a variety of poly(ethylene glycol) (PEG)- or poly(propylene glycol) (PPG)-based diamine comonomers. The flexible spacer offers increased solubility in organic solvents and allows the perylene core to assume a conformation that promotes favorable cofacial {pi}-{pi} interactions. Mixtures of these polymers with the hole-transporting polymer, poly(3-hexylthiophene) (P3HT) result in significant fluorescence quenching. However, the phase separation occurs on a scale too large for a bulk heterojunction solar cell. The PPGylated poly(perylene diimide) shows an unusually low free electron concentration ({approx}1.0 x 10{sup 12} cm{sup -3}) and therefore makes an excellent model system for future doping studies. These new polymers may have promise as stable electron-conductive layers with large light-absorptivities in solution-processable applications of organic electronics.

  19. Luminescence and electrical properties of solution-processed ZnO thin films by adding fluorides and annealing atmosphere

    SciTech Connect (OSTI)

    Choi, Sungho; Park, Byung-Yoon; Jung, Ha-Kyun

    2011-06-15

    Highlights: {yields} Systematic study of the fluorides doped solution-processed ZnO thin films via the luminescence and electrical behaviors. {yields} Defect-related visible emission bands are affected by annealing ambient and fluoride addition. {yields} Adding lithium fluoride followed by annealing in oxygen ambient leads to a controlled defect density with proper TFT performance. -- Abstract: To develop an efficient channel layer for thin film transistors (TFTs), understanding the defect-related luminescence and electrical property is crucial for solution-processed ZnO thin films. Film growth with the fluorides addition, especially using LiF, followed by the oxygen ambient post-annealing leads to decreased defect-related emission as well as enhanced switching property. The saturation mobility and current on/off ratio are 0.31 cm{sup 2} V{sup -1} s{sup -1} and 1.04 x 10{sup 3}. Consequently, we can visualize an optimized process condition and characterization method for solution-processed TFT based on the fluorine-doped ZnO film channel layer by considering the overall emission behavior.

  20. Interfacial Engineering for Highly Efficient-Conjugated Polymer-Based Bulk Heterojunction Photovoltaic Devices

    SciTech Connect (OSTI)

    Alex Jen; David Ginger; Christine Luscombe; Hong Ma

    2012-04-02

    The aim of our proposal is to apply interface engineering approach to improve charge extraction, guide active layer morphology, improve materials compatibility, and ultimately allow the fabrication of high efficiency tandem cells. Specifically, we aim at developing: i. Interfacial engineering using small molecule self-assembled monolayers ii. Nanostructure engineering in OPVs using polymer brushes iii. Development of efficient light harvesting and high mobility materials for OPVs iv. Physical characterization of the nanostructured systems using electrostatic force microscopy, and conducting atomic force microscopy v. All-solution processed organic-based tandem cells using interfacial engineering to optimize the recombination layer currents vi. Theoretical modeling of charge transport in the active semiconducting layer The material development effort is guided by advanced computer modeling and surface/ interface engineering tools to allow us to obtain better understanding of the effect of electrode modifications on OPV performance for the investigation of more elaborate device structures. The materials and devices developed within this program represent a major conceptual advancement using an integrated approach combining rational molecular design, material, interface, process, and device engineering to achieve solar cells with high efficiency, stability, and the potential to be used for large-area roll-to-roll printing. This may create significant impact in lowering manufacturing cost of polymer solar cells for promoting clean renewable energy use and preventing the side effects from using fossil fuels to impact environment.

  1. Multimodality Plant Imaging of Small Molecules

    SciTech Connect (OSTI)

    DeJesus, Onofre T.

    2015-03-12

    Positron emission tomography (PET) is a non-invasive imaging technique used to diagnose disease and monitor therapy. PET imaging has had tremendous impact in healthcare delivery resulting in improved outcomes and reduced costs. The discovery and development of PET is one of the achievements of the Department of Energys (DOE) support of the peaceful uses of the atom. This project is a logical extension of the use of the PET technique to live plant imaging to advance DOEs biological and environmental initiatives.

  2. [Transition metal mediated transformations of small molecules

    SciTech Connect (OSTI)

    Sen, A.

    1992-01-01

    Work on organotransition metal chemistry, homogeneous and heterogeneous catalysis is summarized. Several cationic palladium(II) complexes with bulky phosphine or pyridine ligands were discovered that are highly selective catalysts for linear dimerization of vinyl monomers and linear polymerization of p-divinylbenzene, the reactions proceeding through a carbocationic mechanism. Our studies were continued on alternating olefin-carbon monoxide copolymers. The copolymerization reaction and reactivity of copolymers were examined. New catalytic systems for alternating copolymerization of [alpha]-olefins with CO were discovered. In the case of styrene derivatives, tactic copolymers were obtained. Poly(ethylenepyrrolediyl) derivatives were synthesized from alternating ethylene-carbon monoxide copolymer and become electronic conductors when doped with iodine. A catalytic system for direct synthesis of polyureas and polyoxamides from and diamines was also discovered. Pt metal catalyzed the oxidation of ethers, esters, and amines to carboxylic acids and the oxidation of olefins to 1,2-diols. Anaerobic and aerobic decomposition of molybdenum(VI)-oxoalkyl compounds were studied for heterogeneous oxidation of alkanes and olefins on Mo(VI)-oxide surfaces. Synthesis of polymer-trapped metal, metal oxide, and metal sulfide nanoclusters (size <1--10 nm) was studied.

  3. SKLB70326, a novel small-molecule inhibitor of cell-cycle progression, induces G{sub 0}/G{sub 1} phase arrest and apoptosis in human hepatic carcinoma cells

    SciTech Connect (OSTI)

    Han, Yuanyuan; He, Haiyun; Peng, Feng; Liu, Jiyan; Dai, Xiaoyun; Lin, Hongjun; Xu, Youzhi; Zhou, Tian; Mao, Yongqiu; Xie, Gang; Yang, Shengyong; Yu, Luoting; Yang, Li; Zhao, Yinglan

    2012-05-18

    Highlights: Black-Right-Pointing-Pointer SKLB70326 is a novel compound and has activity of anti-HCC. Black-Right-Pointing-Pointer SKLB70326 induces cell cycle arrest and apoptosis in HepG2 cells. Black-Right-Pointing-Pointer SKLB70326 induces G{sub 0}/G{sub 1} phase arrest via inhibiting the activity of CDK2, CDK4 and CDK6. Black-Right-Pointing-Pointer SKLB70326 induces apoptosis through the intrinsic pathway. -- Abstract: We previously reported the potential of a novel small molecule 3-amino-6-(3-methoxyphenyl)thieno[2.3-b]pyridine-2-carboxamide (SKLB70326) as an anticancer agent. In the present study, we investigated the anticancer effects and possible mechanisms of SKLB70326 in vitro. We found that SKLB70326 treatment significantly inhibited human hepatic carcinoma cell proliferation in vitro, and the HepG2 cell line was the most sensitive to its treatment. The inhibition of cell proliferation correlated with G{sub 0}/G{sub 1} phase arrest, which was followed by apoptotic cell death. The SKLB70326-mediated cell-cycle arrest was associated with the downregulation of cyclin-dependent kinase (CDK) 2, CDK4 and CDK6 but not cyclin D1 or cyclin E. The phosphorylation of the retinoblastoma protein (Rb) was also observed. SKLB70326 treatment induced apoptotic cell death via the activation of PARP, caspase-3, caspase-9 and Bax as well as the downregulation of Bcl-2. The expression levels of p53 and p21 were also induced by SKLB70326 treatment. Moreover, SKLB70326 treatment was well tolerated. In conclusion, SKLB70326, a novel cell-cycle inhibitor, notably inhibits HepG2 cell proliferation through the induction of G{sub 0}/G{sub 1} phase arrest and subsequent apoptosis. Its potential as a candidate anticancer agent warrants further investigation.

  4. Light-induced hysteresis and recovery behaviors in photochemically activated solution-processed metal-oxide thin-film transistors

    SciTech Connect (OSTI)

    Jo, Jeong-Wan; Park, Sung Kyu E-mail: skpark@cau.ac.kr; Kim, Yong-Hoon E-mail: skpark@cau.ac.kr

    2014-07-28

    In this report, photo-induced hysteresis, threshold voltage (V{sub T}) shift, and recovery behaviors in photochemically activated solution-processed indium-gallium-zinc oxide (IGZO) thin-film transistors (TFTs) are investigated. It was observed that a white light illumination caused negative V{sub T} shift along with creation of clockwise hysteresis in electrical characteristics which can be attributed to photo-generated doubly ionized oxygen vacancies at the semiconductor/gate dielectric interface. More importantly, the photochemically activated IGZO TFTs showed much reduced overall V{sub T} shift compared to thermally annealed TFTs. Reduced number of donor-like interface states creation under light illumination and more facile neutralization of ionized oxygen vacancies by electron capture under positive gate potential are claimed to be the origin of the less V{sub T} shift in photochemically activated TFTs.

  5. CRADA final report: Technical assessment of roll-to-roll operation of lamination process, thermal treatment, and alternative carbon fiber precursors for low-cost, high-efficiency manufacturing of flow battery stacks and other energy devices

    SciTech Connect (OSTI)

    Daniel, Claus; Madden, Thomas; Wood, III, David L; Muth, Thomas R.; Warrington, Curtis; Ozcan, Soydan; Manson, Hunter; Tekinalp, Halil L.; Smith, Mark A.; Lu, Yuan; Loretz, Jeremy

    2015-09-23

    Among the various stationary-storage technologies under development, redox flow batteries (RFBs) offer the greatest potential to deliver inexpensive, scalable, and efficient grid-scale electrical-energy storage. Unlike traditional sealed batteries, in a flow battery power and energy are decoupled. Cell area and cell count in the stack determine the device power, and the chemical storage volume determines the total energy. Grid-scale energy-storage applications require megawatt-scale devices, which require the assembly of hundreds of large-area, bipolar cells per power plant. The cell-stack is the single system component with the largest impact on capital cost (due to the large number of highly engineered components) and operating costs (determined by overall round-trip efficiency).

  6. Multi-functional ultrathin PdxCu1-x and Pt~PdxCu1-x one-dimensional nanowire motifs for various small molecule oxidation reactions

    SciTech Connect (OSTI)

    Liu, Haiqing; Wong, Stanislaus S.; Adzic, Radoslav R.

    2015-11-18

    Developing novel electrocatalysts for small molecule oxidation processes, including formic acid oxidation (FAOR), methanol oxidation reaction (MOR), and ethanol oxidation reaction (EOR), denoting the key anodic reactions for their respective fuel cell configurations, is a significant and relevant theme of recent efforts in the field. Herein, in this report, we demonstrated a concerted effort to couple and combine the benefits of small size, anisotropic morphology, and tunable chemical composition in order to devise a novel “family” of functional architectures. In particular, we have fabricated not only ultrathin 1-D Pd1–xCux alloys but also Pt-coated Pd1–xCux (i.e., Pt~Pd1–xCux; herein the ~ indicates an intimate association, but not necessarily actual bond formation, between the inner bimetallic core and the Pt outer shell) core–shell hierarchical nanostructures with readily tunable chemical compositions by utilizing a facile, surfactant-based, wet chemical synthesis coupled with a Cu underpotential deposition technique. Our main finding is that our series of as-prepared nanowires are functionally flexible. More precisely, we demonstrate that various examples within this “family” of structural motifs can be tailored for exceptional activity with all 3 of these important electrocatalytic reactions. In particular, we note that our series of Pd1–xCux nanowires all exhibit enhanced FAOR activities as compared with not only analogous Pd ultrathin nanowires but also commercial Pt and Pd standards, with Pd9Cu representing the “optimal” composition. Moreover, our group of Pt~Pd1–xCux nanowires consistently outperformed not only commercial Pt NPs but also ultrathin Pt nanowires by several fold orders of magnitude for both the MOR and EOR reactions in alkaline media. As a result, the variation of the MOR and EOR performance with the chemical composition of our ultrathin Pt~Pd1–xCux nanowires was also discussed.

  7. Modulation of physical and photocatalytic properties of (Cr, N) codoped TiO{sub 2} nanorods using soft solution processing

    SciTech Connect (OSTI)

    Lu, Wen-Chung; Nguyen, Hoang-Diem; Wu, Chun-Yi; Chang, Kao-Shuo Yoshimura, Masahiro

    2014-04-14

    Facile polymerized complex reactions together with a hydrothermal reaction were implemented to make single crystalline TiO{sub 2} nanorods for the first time. Chromium (Cr) and nitrogen (N{sub 2}) co-doping was performed to tailor the physical properties. Transmission electron microscopy and x-ray diffraction study illustrated that highly reactive facets of (101), (111), and (001) dominated rutile TiO{sub 2} nanorods. A growth model, based on formation of complex species, was proposed to elucidate effectiveness of the soft solution processing in making TiO{sub 2} nanorods. X-ray photoelectron spectroscopy analysis and consideration of fundamentals of charge neutrality showed N{sub 2} doping could inhibit formation of Cr{sup 6+} and oxygen vacancies (V{sub O}{sup 2+}). An investigation of the photocatalytic properties exhibited high efficiency of photodegradation of methylene blue in 15 min under pH = 10, using a nanocomposite of (7% Cr, 0.0021% N) codoped and 3% Cr doped TiO{sub 2} nanorods.

  8. A water-processable organic electron-selective layer for solution-processed inverted organic solar cells

    SciTech Connect (OSTI)

    Chen, Dongcheng; Zhou, Hu; Cai, Ping; Sun, Shi; Ye, Hua; Su, Shi-Jian Cao, Yong

    2014-02-03

    A triazine- and pyridinium-containing water-soluble material of 1,1?,1?-(4,4?,4?-(1,3,5-triazine-2,4,6-triyl)tris(benzene-4,1-diyl)) tris(methylene)tripyridinium bromide (TzPyBr) was developed as an organic electron-selective layer in solution-processed inverted organic solar cells due to its strong anti-erosion capacity against non-polar organic solvents commonly used for the active layer. Ohmic-like contact with the adjacent active materials like fullerene derivatives is speculated to be formed, as confirmed by the work-function measurements with scanning Kelvin probe and ultraviolet photoelectron spectroscopy techniques. Besides, considering the deep highest occupied molecular orbital energy level of TzPyBr, excellent hole-blocking property of the electron-selective layer is also anticipated. The inverted organic photovoltaic devices based on the TzPyBr/ITO (indium tin oxide) bilayer cathode exhibit dramatically enhanced performance compared to the control devices with bare ITO as the cathode and even higher efficiency than the conventional type devices with ITO and Al as the electrodes.

  9. Oxidation-resistant, solution-processed plasmonic Ni nanochain-SiO{sub x} (x?

    SciTech Connect (OSTI)

    Yu, Xiaobai; Wang, Xiaoxin; Liu, Jifeng; Zhang, Qinglin; Li, Juchuan

    2014-08-21

    Metal oxidation at high temperatures has long been a challenge in cermet solar thermal absorbers, which impedes the development of atmospherically stable, high-temperature, high-performance concentrated solar power (CSP) systems. In this work, we demonstrate solution-processed Ni nanochain-SiO{sub x} (x?

  10. Polarized X-Rays Reveal Molecular Alignment in Printed Electronics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Polarized X-Rays Reveal Molecular Alignment in Printed Electronics Print The printing of electronic devices using giant roll-to-roll presses or inkjet-style printers has recently been made possible by the development of solution-processable organic materials with optoelectronic properties. Organic light-emitting diodes (OLEDs) are already being produced commercially, and sensors, organic thin-film transistors (OTFTs), and organic photovoltaics (OPVs) are also well on their way to commercial

  11. Polarized X-Rays Reveal Molecular Alignment in Printed Electronics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Polarized X-Rays Reveal Molecular Alignment in Printed Electronics Print The printing of electronic devices using giant roll-to-roll presses or inkjet-style printers has recently been made possible by the development of solution-processable organic materials with optoelectronic properties. Organic light-emitting diodes (OLEDs) are already being produced commercially, and sensors, organic thin-film transistors (OTFTs), and organic photovoltaics (OPVs) are also well on their way to commercial

  12. Polarized X-Rays Reveal Molecular Alignment in Printed Electronics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Polarized X-Rays Reveal Molecular Alignment in Printed Electronics Print The printing of electronic devices using giant roll-to-roll presses or inkjet-style printers has recently been made possible by the development of solution-processable organic materials with optoelectronic properties. Organic light-emitting diodes (OLEDs) are already being produced commercially, and sensors, organic thin-film transistors (OTFTs), and organic photovoltaics (OPVs) are also well on their way to commercial

  13. Polarized X-Rays Reveal Molecular Alignment in Printed Electronics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Polarized X-Rays Reveal Molecular Alignment in Printed Electronics Print The printing of electronic devices using giant roll-to-roll presses or inkjet-style printers has recently been made possible by the development of solution-processable organic materials with optoelectronic properties. Organic light-emitting diodes (OLEDs) are already being produced commercially, and sensors, organic thin-film transistors (OTFTs), and organic photovoltaics (OPVs) are also well on their way to commercial

  14. Polarized X-Rays Reveal Molecular Alignment in Printed Electronics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Polarized X-Rays Reveal Molecular Alignment in Printed Electronics Print The printing of electronic devices using giant roll-to-roll presses or inkjet-style printers has recently been made possible by the development of solution-processable organic materials with optoelectronic properties. Organic light-emitting diodes (OLEDs) are already being produced commercially, and sensors, organic thin-film transistors (OTFTs), and organic photovoltaics (OPVs) are also well on their way to commercial

  15. Polarized X-Rays Reveal Molecular Alignment in Printed Electronics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Polarized X-Rays Reveal Molecular Alignment in Printed Electronics Print The printing of electronic devices using giant roll-to-roll presses or inkjet-style printers has recently been made possible by the development of solution-processable organic materials with optoelectronic properties. Organic light-emitting diodes (OLEDs) are already being produced commercially, and sensors, organic thin-film transistors (OTFTs), and organic photovoltaics (OPVs) are also well on their way to commercial

  16. Polarized X-Rays Reveal Molecular Alignment in Printed Electronics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Polarized X-Rays Reveal Molecular Alignment in Printed Electronics Print The printing of electronic devices using giant roll-to-roll presses or inkjet-style printers has recently been made possible by the development of solution-processable organic materials with optoelectronic properties. Organic light-emitting diodes (OLEDs) are already being produced commercially, and sensors, organic thin-film transistors (OTFTs), and organic photovoltaics (OPVs) are also well on their way to commercial

  17. Polarized X-Rays Reveal Molecular Alignment in Printed Electronics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Polarized X-Rays Reveal Molecular Alignment in Printed Electronics Print The printing of electronic devices using giant roll-to-roll presses or inkjet-style printers has recently been made possible by the development of solution-processable organic materials with optoelectronic properties. Organic light-emitting diodes (OLEDs) are already being produced commercially, and sensors, organic thin-film transistors (OTFTs), and organic photovoltaics (OPVs) are also well on their way to commercial

  18. Polarized X-Rays Reveal Molecular Alignment in Printed Electronics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Polarized X-Rays Reveal Molecular Alignment in Printed Electronics Polarized X-Rays Reveal Molecular Alignment in Printed Electronics Print Wednesday, 31 October 2012 00:00 The printing of electronic devices using giant roll-to-roll presses or inkjet-style printers has recently been made possible by the development of solution-processable organic materials with optoelectronic properties. Organic light-emitting diodes (OLEDs) are already being produced commercially, and sensors, organic thin-film

  19. Solution-processable glass LiI-Li4SnS4 superionic conductors for all-solid-state Li-ion batteries

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Kern Ho Park; Oh, Dae Yang; Choi, Young Eun; Nam, Young Jin; Han, Lili; Kim, Ju -Young; Xin, Huolin; Lin, Feng; Oh, Seung M.; Jung, Yoon Seok

    2015-12-22

    The new, highly conductive (4.1 × 10–4 S cm–1 at 30 °C), highly deformable, and dry-air-stable glass 0.4LiI-0.6Li4SnS4 is prepared using a homogeneous methanol solution. Furthermore, the solution process enables the wetting of any exposed surface of the active materials with highly conductive solidified electrolytes (0.4LiI-0.6Li4SnS4), resulting in considerable improvements in electrochemical performances of these electrodes over conventional mixture electrodes.

  20. Solution-processable glass LiI-Li4SnS4 superionic conductors for all-solid-state Li-ion batteries

    SciTech Connect (OSTI)

    Kern Ho Park; Oh, Dae Yang; Choi, Young Eun; Nam, Young Jin; Han, Lili; Kim, Ju -Young; Xin, Huolin; Lin, Feng; Oh, Seung M.; Jung, Yoon Seok

    2015-12-22

    The new, highly conductive (4.1 × 10–4 S cm–1 at 30 °C), highly deformable, and dry-air-stable glass 0.4LiI-0.6Li4SnS4 is prepared using a homogeneous methanol solution. Furthermore, the solution process enables the wetting of any exposed surface of the active materials with highly conductive solidified electrolytes (0.4LiI-0.6Li4SnS4), resulting in considerable improvements in electrochemical performances of these electrodes over conventional mixture electrodes.

  1. Preface for small-molecule activation: Carbon-containing fuels

    SciTech Connect (OSTI)

    Fujita, Etsuko; Goldman, Alan S.

    2015-06-01

    For millennia, human transportation was fueled largely through the consumption of biomass (by humans or domestic animals) and to a lesser extent by wind. The 19th century saw a major shift to coal-fueled transportation, with trains and ships powered by steam engines. A second major shift in the fueling of transportation occurred in the 20th century, this time to petroleum. Thus, this transition was not driven by the cost or ease of obtaining energy from oil wells vs. coal mines – indeed, the cost of petroleum has always been higher than coal on a per-unit-energy basis – but rather by the tremendous technical advantages of powering engines with liquids, specifically liquid hydrocarbons.

  2. [Transition metal mediated transformations of small molecules]. Progress report

    SciTech Connect (OSTI)

    Sen, A.

    1992-10-01

    Work on organotransition metal chemistry, homogeneous and heterogeneous catalysis is summarized. Several cationic palladium(II) complexes with bulky phosphine or pyridine ligands were discovered that are highly selective catalysts for linear dimerization of vinyl monomers and linear polymerization of p-divinylbenzene, the reactions proceeding through a carbocationic mechanism. Our studies were continued on alternating olefin-carbon monoxide copolymers. The copolymerization reaction and reactivity of copolymers were examined. New catalytic systems for alternating copolymerization of {alpha}-olefins with CO were discovered. In the case of styrene derivatives, tactic copolymers were obtained. Poly(ethylenepyrrolediyl) derivatives were synthesized from alternating ethylene-carbon monoxide copolymer and become electronic conductors when doped with iodine. A catalytic system for direct synthesis of polyureas and polyoxamides from and diamines was also discovered. Pt metal catalyzed the oxidation of ethers, esters, and amines to carboxylic acids and the oxidation of olefins to 1,2-diols. Anaerobic and aerobic decomposition of molybdenum(VI)-oxoalkyl compounds were studied for heterogeneous oxidation of alkanes and olefins on Mo(VI)-oxide surfaces. Synthesis of polymer-trapped metal, metal oxide, and metal sulfide nanoclusters (size <1--10 nm) was studied.

  3. Preface for small-molecule activation: Carbon-containing fuels

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Fujita, Etsuko; Goldman, Alan S.

    2015-06-01

    For millennia, human transportation was fueled largely through the consumption of biomass (by humans or domestic animals) and to a lesser extent by wind. The 19th century saw a major shift to coal-fueled transportation, with trains and ships powered by steam engines. A second major shift in the fueling of transportation occurred in the 20th century, this time to petroleum. Thus, this transition was not driven by the cost or ease of obtaining energy from oil wells vs. coal mines – indeed, the cost of petroleum has always been higher than coal on a per-unit-energy basis – but rather bymore » the tremendous technical advantages of powering engines with liquids, specifically liquid hydrocarbons.« less

  4. A general strategy to construct small molecule biosensors in...

    Office of Scientific and Technical Information (OSTI)

    Authors: Feng, Justin ; Jester, Benjamin W. ; Tinberg, Christine E. ; Mandell, Daniel J. ; Antunes, Mauricio S. ; Chari, Raj ; Morey, Kevin J. ; Rios, Xavier ; Medford, June I. ; ...

  5. 2012 Solid-State Lighting R&D Workshop Presentations and Materials...

    Energy Savers [EERE]

    Energy Saving Phosphorescent Luminaires Mike Weaver, Universal Display Corporation Solution-Processed, Small-Molecule OLED Luminaire for Interior Illumination Ian Parker, DuPont ...

  6. Recovery Act State Memos New York

    Broader source: Energy.gov (indexed) [DOE]

    ... panel R2R pilot line at GE Global Research via small molecule solution processing. * General Electric Company, ... mechanisms and thermal losses in high yield coatings, ...

  7. An easy-to-fabricate low-temperature TiO{sub 2} electron collection layer for high efficiency planar heterojunction perovskite solar cells

    SciTech Connect (OSTI)

    Conings, B.; Baeten, L.; Jacobs, T.; Dera, R.; D’Haen, J.; Manca, J.; Boyen, H.-G.

    2014-08-01

    Organometal trihalide perovskite solar cells arguably represent the most auspicious new photovoltaic technology so far, as they possess an astonishing combination of properties. The impressive and brisk advances achieved so far bring forth highly efficient and solution processable solar cells, holding great promise to grow into a mature technology that is ready to be embedded on a large scale. However, the vast majority of state-of-the-art perovskite solar cells contains a dense TiO{sub 2} electron collection layer that requires a high temperature treatment (>450 °C), which obstructs the road towards roll-to-roll processing on flexible foils that can withstand no more than ∼150 °C. Furthermore, this high temperature treatment leads to an overall increased energy payback time and cumulative energy demand for this emerging photovoltaic technology. Here we present the implementation of an alternative TiO{sub 2} layer formed from an easily prepared nanoparticle dispersion, with annealing needs well within reach of roll-to-roll processing, making this technology also appealing from the energy payback aspect. Chemical and morphological analysis allows to understand and optimize the processing conditions of the TiO{sub 2} layer, finally resulting in a maximum obtained efficiency of 13.6% for a planar heterojunction solar cell within an ITO/TiO{sub 2}/CH{sub 3}NH{sub 3}PbI{sub 3-x}Cl{sub x}poly(3-hexylthiophene)/Ag architecture.

  8. Evidence for near-Surface NiOOH Species in Solution-Processed NiOx Selective Interlayer Materials: Impact on Energetics and the Performance of Polymer Bulk Heterojunction Photovoltaics

    SciTech Connect (OSTI)

    Ratcliff, Erin L.; Meyer, Jens; Steirer, K. Xerxes; Garcia, Andres; Berry, Joseph J.; Ginley, David S.; Olson, Dana C.; Kahn, Antoine; Armstrong, Neal R.

    2011-11-22

    The characterization and implementation of solution-processed, wide bandgap nickel oxide (NiO{sub x}) hole-selective interlayer materials used in bulk-heterojunction (BHJ) organic photovoltaics (OPVs) are discussed. The surface electrical properties and charge selectivity of these thin films are strongly dependent upon the surface chemistry, band edge energies, and midgap state concentrations, as dictated by the ambient conditions and film pretreatments. Surface states were correlated with standards for nickel oxide, hydroxide, and oxyhydroxide components, as determined using monochromatic X-ray photoelectron spectroscopy. Ultraviolet and inverse photoemission spectroscopy measurements show changes in the surface chemistries directly impact the valence band energies. O?-plasma treatment of the as-deposited NiO{sub x} films was found to introduce the dipolar surface species nickel oxyhydroxide (NiOOH), rather than the p-dopant Ni?O?, resulting in an increase of the electrical band gap energy for the near-surface region from 3.1 to 3.6 eV via a vacuum level shift. Electron blocking properties of the as-deposited and O?-plasma treated NiO{sub x} films are compared using both electron-only and BHJ devices. O?-plasma-treated NiO{sub x} interlayers produce electron-only devices with lower leakage current and increased turn on voltages. The differences in behavior of the different pretreated interlayers appears to arise from differences in local density of states that comprise the valence band of the NiO{sub x} interlayers and changes to the band gap energy, which influence their hole-selectivity. The presence of NiOOH states in these NiO{sub x} films and the resultant chemical reactions at the oxide/organic interfaces in OPVs is predicted to play a significant role in controlling OPV device efficiency and lifetime.

  9. Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV...

    Office of Scientific and Technical Information (OSTI)

    S. ; Freire, Ernesto ; Sodroski, Joseph ; Madani, Navid ; Hendrickson, Wayne A. ; Smith, III, Amos B. 1 ; DFCI) 2 ; UPENN) 2 ; JHU) 2 ; Bryn Mawr) 2 ; Harvard-Med) ...

  10. Preface: Forum on small molecules related to carbon-containing fuels

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Fujita, Etsuko; Goldman, Alan S.

    2015-06-01

    For millennia, human transportation was fueled largely through the consumption of biomass (by humans or domestic animals) and to a lesser extent by wind. The 19th century saw a major shift to coal-fueled transportation, with trains and ships powered by steam engines. A second major shift in the fueling of transportation occurred in the 20th century, this time to petroleum. This transition was not driven by the cost or ease of obtaining energy from oil wells vs. coal mines indeed, the cost of petroleum has always been higher than coal on a per-unit-energy basis but rather by themoretremendous technical advantages of powering engines with liquids, specifically liquid hydrocarbons.less

  11. Proceedings of the workshop on some aspects of autoionization in atoms and small molecules

    SciTech Connect (OSTI)

    Berkowitz, J.; Berry, H.G.; Berry, R.S.

    1985-11-01

    Do we really understand the phenomenon of autoionization in atoms sufficiently well to consider it a ''mature'' topic. Can we generalize our understanding to predict behavior in systems not yet studied. Can we extract physical understanding from the encouraging results of the ''many-body calculations''. Or must we still try to understand one atom at a time. Molecular autoionization is clearly more difficult. Not only must we content with ''vibrational autoionization'' as well as ''electronic autoionization'', but the competing process of predissociation must also be taken into account. In this molecular domain, we have many experiments and many phenomena. The extant theories only deal with some cases, and are not yet able to explain some prominent observations. A group consisting of theorists and experimentalists active in the field of autoionization assembled at Argonne National Laboratory for a two-day Workshop on May 2-3, 1985, to try to provide some consensus of our present understanding and to point out the most promising direction for progress in the near future. Abstracts of individual items from the workshop were prepared separately for the data base.

  12. High-Affinity, Small-Molecule Peptidomimetic Inhibitors of MLL1...

    Office of Scientific and Technical Information (OSTI)

    Authors: Karatas, Hacer ; Townsend, Elizabeth C ; Cao, Fang ; Chen, Yong ; Bernard, Denzil ; Liu, Liu ; Lei, Ming ; Dou, Yali ; Wang, Shaomeng 1 ; HHMI) 2 + Show Author ...

  13. Antiandrogenic properties of parabens and other phenolic containing small molecules in personal care products

    SciTech Connect (OSTI)

    Chen Jiangang; Ahn, Ki Chang; Gee, Nancy A.; Gee, Shirley J.; Hammock, Bruce D.; Lasley, Bill L. . E-mail: bllasley@ucdavis.edu

    2007-06-15

    To identify the androgenic potency of commonly used antimicrobials, an in vitro androgen receptor-mediated transcriptional activity assay was employed to evaluate the androgenic/antiandrogenic activity of parabens and selected other antimicrobials containing a phenolic moiety. This cell-based assay utilizes a stably transfected cell line that lacks critical steroid metabolizing enzymes and is formatted in a 96-well format. At a concentration of 10 {mu}M, methyl-, propyl- and butyl-4-hydroxybenzoate (parabens) inhibited testosterone (T)-induced transcriptional activity by 40%, 33% and 19%, respectively (P < 0.05), while 4-hydroxybenzoic acid, the major metabolite of parabens, had no effect on T-induced transcriptional activity. Triclosan inhibited transcriptional activity induced by T by more than 92% at a concentration of 10 {mu}M, and 38.8% at a concentration of 1.0 {mu}M (P < 0.05). Thirty-four percent of T-induced transcriptional activity was inhibited by thymol at 10 {mu}M (P < 0.05). Cell proliferation and/or cytotoxicity were not observed in any of the treatments. None of the compounds appeared to be androgenic when tested individually without T. The data presented in this report demonstrate that some widely used antimicrobial compounds have antiandrogenic properties and warrant further investigation to fully understand their potential impact on human reproductive health.

  14. Structural influences on charge carrier dynamics for small-molecule organic photovoltaics

    SciTech Connect (OSTI)

    Wang, Zhiping Shibata, Yosei; Yamanari, Toshihiro; Matsubara, Koji; Yoshida, Yuji; Miyadera, Tetsuhiko; Saeki, Akinori; Seki, Shu; Zhou, Ying

    2014-07-07

    We investigated the structural influences on the charge carrier dynamics in zinc phthalocyanine/fullerene (ZnPc/C{sub 60}) photovoltaic cells by introducing poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) and 2,5-bis(4-biphenylyl)-bithiophene (BP2T) between indium tin oxide and ZnPc layers. ZnPc films can be tuned to be round, long fiber-like, and short fiber-like structure, respectively. Time-resolved microwave conductivity measurements reveal that charge carrier lifetime in ZnPc/C{sub 60} bilayer films is considerably affected by the intra-grain properties. Transient photocurrent of ZnPc single films indicated that the charge carriers can transport for a longer distance in the long fiber-like grains than that in the round grains, due to the greatly lessened grain boundaries. By carefully controlling the structure of ZnPc films, the short-circuit current and fill factor of a ZnPc/C{sub 60} heterojunction solar cell with BP2T are significantly improved and the power conversion efficiency is increased to 2.6%, which is 120% larger than the conventional cell without BP2T.

  15. Solution-processed amorphous silicon surface passivation layers

    SciTech Connect (OSTI)

    Mews, Mathias Sontheimer, Tobias; Korte, Lars; Rech, Bernd; Mader, Christoph; Traut, Stephan; Wunnicke, Odo

    2014-09-22

    Amorphous silicon thin films, fabricated by thermal conversion of neopentasilane, were used to passivate crystalline silicon surfaces. The conversion is investigated using X-ray and constant-final-state-yield photoelectron spectroscopy, and minority charge carrier lifetime spectroscopy. Liquid processed amorphous silicon exhibits high Urbach energies from 90 to 120?meV and 200?meV lower optical band gaps than material prepared by plasma enhanced chemical vapor deposition. Applying a hydrogen plasma treatment, a minority charge carrier lifetime of 1.37?ms at an injection level of 10{sup 15}/cm{sup 3} enabling an implied open circuit voltage of 724?mV was achieved, demonstrating excellent silicon surface passivation.

  16. Oxidation-resistant, solution-processed plasmonic Ni nanochain...

    Office of Scientific and Technical Information (OSTI)

    Fourier transform infrared spectroscopy shows that the dissociation of Si-O cage-like structures and Si-O networks at high temperatures have enabled the formation of new bonds at ...

  17. In-situ characterization of colloidal soft solution processes...

    Office of Scientific and Technical Information (OSTI)

    growth process with characterization of stability ... Acoustic methods require a significant particle ... Full Text preview image File size NAView Full Text View ...

  18. Discovery of Small Molecule Isozyme Non-specific Inhibitors of Mammalian Acetyl-CoA Carboxylase 1 and 2

    SciTech Connect (OSTI)

    Corbett, J.; Freeman-Cook, K; Elliott, R; Vajdos, F; Rajamohan, F; Kohls, D; Marr, E; Harwood Jr., H; Esler, W; et al.

    2010-01-01

    Screening Pfizer's compound library resulted in the identification of weak acetyl-CoA carboxylase inhibitors, from which were obtained rACC1 CT-domain co-crystal structures. Utilizing HTS hits and structure-based drug discovery, a more rigid inhibitor was designed and led to the discovery of sub-micromolar, spirochromanone non-specific ACC inhibitors. Low nanomolar, non-specific ACC-isozyme inhibitors that exhibited good rat pharmacokinetics were obtained from this chemotype.

  19. Catalytic site inhibition of insulin-degrading enzyme by a small molecule induces glucose intolerance in mice

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Deprez-Poulain, Rebecca; Hennuyer, Nathalie; Bosc, Damien; Liang, Wenguang G.; Enée, Emmanuelle; Marechal, Xavier; Charton, Julie; Totobenazara, Jane; Berte, Gonzague; Jahklal, Jouda; et al

    2015-09-23

    Insulin-degrading enzyme (IDE) is a protease that cleaves insulin and other bioactive peptides such as amyloid-β. Knockout and genetic studies have linked IDE to Alzheimer’s disease and type-2 diabetes. As the major insulin-degrading protease, IDE is a candidate drug target in diabetes. Here we have used kinetic target-guided synthesis to design the first catalytic site inhibitor of IDE suitable for in vivo studies (BDM44768). Crystallographic and small angle X-ray scattering analyses show that it locks IDE in a closed conformation. Among a panel of metalloproteases, BDM44768 selectively inhibits IDE. Acute treatment of mice with BDM44768 increases insulin signalling and surprisinglymore » impairs glucose tolerance in an IDE-dependent manner. These results confirm that IDE is involved in pathways that modulate short-term glucose homeostasis, but casts doubt on the general usefulness of the inhibition of IDE catalytic activity to treat diabetes.« less

  20. Catalytic site inhibition of insulin-degrading enzyme by a small molecule induces glucose intolerance in mice

    SciTech Connect (OSTI)

    Deprez-Poulain, Rebecca; Hennuyer, Nathalie; Bosc, Damien; Liang, Wenguang G.; Enée, Emmanuelle; Marechal, Xavier; Charton, Julie; Totobenazara, Jane; Berte, Gonzague; Jahklal, Jouda; Verdelet, Tristan; Dumont, Julie; Dassonneville, Sandrine; Woitrain, Eloise; Gauriot, Marion; Paquet, Charlotte; Duplan, Isabelle; Hermant, Paul; Cantrelle, François- Xavier; Sevin, Emmanuel; Culot, Maxime; Landry, Valerie; Herledan, Adrien; Piveteau, Catherine; Lippens, Guy; Leroux, Florence; Tang, Wei-Jen; van Endert, Peter; Staels, Bart; Deprez, Benoit

    2015-09-23

    Insulin-degrading enzyme (IDE) is a protease that cleaves insulin and other bioactive peptides such as amyloid-β. Knockout and genetic studies have linked IDE to Alzheimer’s disease and type-2 diabetes. As the major insulin-degrading protease, IDE is a candidate drug target in diabetes. Here we have used kinetic target-guided synthesis to design the first catalytic site inhibitor of IDE suitable for in vivo studies (BDM44768). Crystallographic and small angle X-ray scattering analyses show that it locks IDE in a closed conformation. Among a panel of metalloproteases, BDM44768 selectively inhibits IDE. Acute treatment of mice with BDM44768 increases insulin signalling and surprisingly impairs glucose tolerance in an IDE-dependent manner. These results confirm that IDE is involved in pathways that modulate short-term glucose homeostasis, but casts doubt on the general usefulness of the inhibition of IDE catalytic activity to treat diabetes.

  1. AEA Hydroelectric Program

    Energy Savers [EERE]

    DECEMBER 2-3, 2015 | Department of Energy ADVANCED MANUFACTURING OFFICE HIGH VALUE ROLL TO ROLL (HV R2R) WORKSHOP DECEMBER 2-3, 2015 ADVANCED MANUFACTURING OFFICE HIGH VALUE ROLL TO ROLL (HV R2R) WORKSHOP DECEMBER 2-3, 2015 PDF icon Draft Agenda More Documents & Publications WORKSHOP: SUSTAINABILITY IN MANUFACTURING AGENDA AND OVERVIEW WORKSHOP: HIGH VALUE ROLL TO ROLL (HV R2R) MANUFACTURING INNOVATION, DECEMBER 2-3, 2015 2015 AMO Peer Review Agenda

    Energy Authority AEA Hydroelectric

  2. Smart Manufacturing Institute Industry Day Workshop | Department...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Process Intensification Workshop - September 29-30, 2015 WORKSHOP: HIGH VALUE ROLL TO ROLL (HV R2R) MANUFACTURING INNOVATION, DECEMBER 2-3, 2015 Fiber Reinforced Polymer Composite ...

  3. Helianthos | Open Energy Information

    Open Energy Info (EERE)

    Developer of patented technology for the roll-to-roll manufacture of flexible solar cell laminates. References: Helianthos1 This article is a stub. You can help OpenEI by...

  4. CX-009536: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    In-situ Roll-to-Roll Printing of Highly Efficient Organic Solar Cells CX(s) Applied: A9, B3.6 Date: 11/21/2012 Location(s): California Offices(s): Golden Field Office

  5. R2R Breakout Session

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... & Renewable Energy Screen-Printed Patterns on Ultra-Thin Flex-Glass Roll to Roll Graphene MCC, YSZ, Spinel Other polymer materials: Polyester (Mylar(tm)) , Polyethylene (PE), ...

  6. Chapter 6: Innovating Clean Energy Technologies in Advanced Manufactur...

    Energy Savers [EERE]

    Roll-to-roll (R2R) processing, also known as web processing or reel-to-reel processing, is ... are sequentially performed on a "web" of flexible base material, which is ...

  7. Low-Cost Wireless Sensors for Building Applications | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Wireless Sensors for Building Applications Low-Cost Wireless Sensors for Building Applications ORNL researchers are experimenting with additive roll-to-roll manufacturing techniques to develop low-cost wireless sensors. ORNL's Pooran Joshi shows how the process enables electronics components to be printed on flexible plastic substrates. Credit: Oak Ridge National Lab ORNL researchers are experimenting with additive roll-to-roll manufacturing techniques to develop low-cost wireless sensors.

  8. SEP Benefits to Program Administrators

    Energy Savers [EERE]

    High Value Roll-to-Roll Manufacturing Workshop Alexandria, VA 22314 December 2-3, 2015 ADVANCED MANUFACTURING OFFICE Broad Topical Areas  Platform Materials and Technologies for Energy Applications - Advanced Materials Manufacturing (Mat'l Genome, Nanomaterials, etc.) - Critical Materials - Advanced Composites & Lightweight Materials - 3D Printing / Additive Manufacturing - 2D Manufacturing / Roll-to-Roll Processes - Wide Bandgap Power Electronics - Next Generation Electric Machines 

  9. Scalable fabrication of efficient organolead trihalide perovskite solar cells with doctor-bladed active layers

    SciTech Connect (OSTI)

    Deng, Yehao; Peng, Edwin; Shao, Yuchuan; Xiao, Zhengguo; Dong, Qingfeng; Huang, Jinsong

    2015-03-25

    Organolead trihalide perovskites (OTPs) are nature abundant materials with prospects as future low-cost renewable energy sources boosted by the solution process capability of these materials. Here we report the fabrication of efficient OTP devices by a simple, high throughput and low-cost doctor-blade coating process which can be compatible with the roll-to-roll fabrication process for the large scale production of perovskite solar cell panels. The formulation of appropriate precursor inks by removing impurities is shown to be critical in the formation of continuous, pin-hole free and phase-pure perovskite films on large area substrates, which is assisted by a high deposition temperature to guide the nucleation and grain growth process. The domain size reached 80250 ?m in 1.52 ?m thick bladed films. By controlling the stoichiometry and thickness of the OTP films, highest device efficiencies of 12.8% and 15.1% are achieved in the devices fabricated on poly(3,4-ethylenedioxythiophene) polystyrene sulfonate and cross-linked N4,N4'-bis(4-(6-((3-ethyloxetan-3-yl)methoxy)hexyl)phenyl)N4,N4'-diphenylbiphenyl-4,4'-diamine covered ITO substrates. Furthermore, the carrier diffusion length in doctor-bladed OTP films is beyond 3.5 ?m which is significantly larger than in the spin-coated films, due to the formation of crystalline grains with a very large size by the doctor-blade coating method.

  10. Synthesis and Exploratory Catalysis of 3d Metals: Group-Transfer Reactions, and the Activation and Functionalization of Small Molecules Including Greenhouse Gases

    SciTech Connect (OSTI)

    Mindiola, Daniel J.

    2014-05-07

    Our work over the past three years has resulted in the development of electron rich and low-coordinate vanadium fragments, molecular nitrides of vanadium and parent imide systems of titanium, and the synthesis of phosphorus containing molecules of the 3d transition metal series. Likewise, with financial support from BES Division in DOE (DE-FG02-07ER15893), we now completed the full characterization of the first single molecular magnet (SMM) of Fe(III). We demonstrated that this monomeric form of Fe(III) has an unusual slow relaxation of the magnetization under zero applied field. To make matters more interesting, this system also undergoes a rare example of an intermediate to high-spin transition (an S = 3/2 to S = 5/2 transition). In 2010 we reported the synthesis of the first neutral and low-coordinate vanadium complexes having the terminal nitride functionality. We have now completed a full study to understand formation of the nitride ligand from the metastable azide precursor, and have also explored the reactivity of the nitride ligand in the context of incomplete and complete N-atom transfer. During the 2010-2013 period we also discovered a facile approach to assemble low-coordinate and low-valent vanadium(II) complexes and exploit their multielectron chemistry ranging from 1-3 electrons. Consequently, we can now access 3d ligand frameworks such as cyclo-P3 (and its corresponding radical anion), nitride radical anions and cations, low-coordinate vanadium oxo’s, and the first example of a vanadium thionitrosyl complex. A cis-divacant iron(IV) imido having some ligand centered radical has been also discovered, and we are in the process of elucidating its electronic structure (in particular the sign of zero field splitting and the origin of its magnitude), bonding and reactivity. We have also revisited some paramagnetic and classic metallocene compounds with S >1/2 ground states in order to understand their reactivity patterns and electronic structure. Lastly, we are completing the synthesis and characterization of a titanium nitride anion and formation of the first example of boryl and aluminyl imido titanium complexes.

  11. Enhancing performing characteristics of organic semiconducting films by improved solution processing

    DOE Patents [OSTI]

    Bazan, Guillermo C; Moses, Daniel; Peet, Jeffrey; Heeger, Alan J

    2014-05-13

    Improved processing methods for enhanced properties of conjugated polymer films are disclosed, as well as the enhanced conjugated polymer films produced thereby. Addition of low molecular weight alkyl-containing molecules to solutions used to form conjugated polymer films leads to improved photoconductivity and improvements in other electronic properties. The enhanced conjugated polymer films can be used in a variety of electronic devices, such as solar cells and photodiodes.

  12. Self-Assembly, Molecular Ordering, and Charge Mobility in Solution-Processed Ultrathin Oligothiophene Films

    SciTech Connect (OSTI)

    Murphy,A.; Chang, P.; VanDyke, P.; Liu, J.; Frechet, J.; Subramanian, V.; Delongchamp, D.; Sambasivan, S.; Fischer, D.; Lin, E.

    2005-01-01

    Symmetrical {alpha}, {omega}-substituted quarter-(T4), penta-(T5), sexi-(T6), and heptathiophene (T7) oligomers containing thermally removable aliphatic ester solubilizing groups were synthesized, and their UV-vis and thermal characteristics were compared. Spun-cast thin films of each oligomer were examined with atomic force microscopy and near-edge X-ray absorption fine structure spectroscopy to evaluate the ability of the material to self-assemble from a solution-based process while maintaining complete surface coverage. Films of the T5-T7 oligomers self-assemble into crystalline terraces after thermal annealing with higher temperatures required to affect this transformation as the size of the oligomers increases. A symmetrical {alpha}, {omega}-substituted sexithiophene (T6-acid) that reveals carboxylic acids after thermolysis was also prepared to evaluate the effect of the presence of hydrogen-bonding moieties. The charge transport properties for these materials evaluated in top-contact thin film transistor devices were found to correlate with the observed morphology of the films. Therefore, the T4 and the T6-acid performed poorly because of incomplete surface coverage after thermolysis, while T5-T7 exhibited much higher performance as a result of molecular ordering. Increases in charge mobility correlated to increasing conjugation length with measured mobilities ranging from 0.02 to 0.06 cm2/(V{center_dot}s). The highest mobilities were measured when films of each oligomer had an average thickness between one and two monolayers, indicating that the molecules become exceptionally well-ordered during the thermolysis process. This unprecedented ordering of the solution-cast molecules results in efficient charge mobility rarely seen in such ultrathin films.

  13. Interfacial engineering of solution-processed Ni nanochain-SiOx...

    Office of Scientific and Technical Information (OSTI)

    thermodynamically stable, anti-oxidation solar selective absorbers Citation Details ... thermodynamically stable, anti-oxidation solar selective absorbers Authors: Yu, Xiaobai ...

  14. Enhancing performance characteristics of organic semiconducting films by improved solution processing

    DOE Patents [OSTI]

    Bazan, Guillermo C.; Heeger, Alan J.; Moses, Daniel; Peet, Jeffrey

    2013-09-25

    Improved processing methods for enhanced properties of conjugated polymer films are disclosed, as well as the enhanced conjugated polymer films produced thereby. Addition of low molecular weight alkyl-containing molecules to solutions used to form conjugated polymer films leads to improved photoconductivity and improvements in other electronic properties. The enhanced conjugated polymer films can be used in a variety of electronic devices, such as solar cells and photodiodes.

  15. Mechanisms of Operation and Degradation in Solution-Processable Organic Photovoltaics

    SciTech Connect (OSTI)

    Shaheen, S. E.

    2007-01-01

    Organic photovoltaic devices are being intensely researched as a low-cost solar power conversion technology. In general, reliability and degradation mechanisms for these devices have not been examined by researchers in detail, however recent efficiency gains justify more concerted efforts toward achieving commercially viable device lifetimes. The molecular nature of these materials and the atmospheric processing techniques used for their fabrication provide for potentially low cost production. These aspects also bring with them unique challenges in achieving stable device performance. In this paper, I provide a brief description of the operational mechanisms of these devices, and I outline what is known about the mechanisms of degradation and the device lifetimes.

  16. Enhancing performance characteristics of organic semiconducting films by improved solution processing

    DOE Patents [OSTI]

    Bazan, Guillermo C; Mikhailovsky, Alexander; Moses, Daniel; Nguyen, Thuc-Quyen; Peet, Jeffrey; Soci, Cesare

    2012-11-27

    Improved processing methods for enhanced properties of conjugated polymer films are disclosed, as well as the enhanced conjugated polymer films produced thereby. Addition of low molecular weight alkyl-containing molecules to solutions used to form conjugated polymer films leads to improved photoconductivity and improvements in other electronic properties. The enhanced conjugated polymer films can be used in a variety of electronic devices, such as solar cells and photodiodes.

  17. Scalable fabrication of efficient organolead trihalide perovskite solar cells with doctor-bladed active layers

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Deng, Yehao; Peng, Edwin; Shao, Yuchuan; Xiao, Zhengguo; Dong, Qingfeng; Huang, Jinsong

    2015-03-25

    Organolead trihalide perovskites (OTPs) are nature abundant materials with prospects as future low-cost renewable energy sources boosted by the solution process capability of these materials. Here we report the fabrication of efficient OTP devices by a simple, high throughput and low-cost doctor-blade coating process which can be compatible with the roll-to-roll fabrication process for the large scale production of perovskite solar cell panels. The formulation of appropriate precursor inks by removing impurities is shown to be critical in the formation of continuous, pin-hole free and phase-pure perovskite films on large area substrates, which is assisted by a high deposition temperaturemore » to guide the nucleation and grain growth process. The domain size reached 80–250 μm in 1.5–2 μm thick bladed films. By controlling the stoichiometry and thickness of the OTP films, highest device efficiencies of 12.8% and 15.1% are achieved in the devices fabricated on poly(3,4-ethylenedioxythiophene) polystyrene sulfonate and cross-linked N4,N4'-bis(4-(6-((3-ethyloxetan-3-yl)methoxy)hexyl)phenyl)–N4,N4'-diphenylbiphenyl-4,4'-diamine covered ITO substrates. Furthermore, the carrier diffusion length in doctor-bladed OTP films is beyond 3.5 μm which is significantly larger than in the spin-coated films, due to the formation of crystalline grains with a very large size by the doctor-blade coating method.« less

  18. Scalable fabrication of efficient organolead trihalide perovskite solar cells with doctor-bladed active layers

    SciTech Connect (OSTI)

    Deng, Yehao; Peng, Edwin; Shao, Yuchuan; Xiao, Zhengguo; Dong, Qingfeng; Huang, Jinsong

    2015-03-25

    Organolead trihalide perovskites (OTPs) are nature abundant materials with prospects as future low-cost renewable energy sources boosted by the solution process capability of these materials. Here we report the fabrication of efficient OTP devices by a simple, high throughput and low-cost doctor-blade coating process which can be compatible with the roll-to-roll fabrication process for the large scale production of perovskite solar cell panels. The formulation of appropriate precursor inks by removing impurities is shown to be critical in the formation of continuous, pin-hole free and phase-pure perovskite films on large area substrates, which is assisted by a high deposition temperature to guide the nucleation and grain growth process. The domain size reached 80–250 μm in 1.5–2 μm thick bladed films. By controlling the stoichiometry and thickness of the OTP films, highest device efficiencies of 12.8% and 15.1% are achieved in the devices fabricated on poly(3,4-ethylenedioxythiophene) polystyrene sulfonate and cross-linked N4,N4'-bis(4-(6-((3-ethyloxetan-3-yl)methoxy)hexyl)phenyl)–N4,N4'-diphenylbiphenyl-4,4'-diamine covered ITO substrates. Furthermore, the carrier diffusion length in doctor-bladed OTP films is beyond 3.5 μm which is significantly larger than in the spin-coated films, due to the formation of crystalline grains with a very large size by the doctor-blade coating method.

  19. AMO Weekly Announcements 11/16/15 | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    6/15 AMO Weekly Announcements 11/16/15 November 16, 2015 - 10:00am Addthis WORKSHOP: High Value Roll to Roll Manufacturing Innovation The Advanced Manufacturing Office (AMO) will host a workshop at the Westin Alexandria on December 2-3, 2015. This 2-day workshop will focus on the topic of High Value Roll to Roll (HV R2R) Manufacturing Innovation. Categories for discussion include Advanced Deposition Processing and Printing, Unique Metrology and Quality Systems, and Continuous Processing/Process

  20. Advanced Cathode Catalysts and Supports for PEM Fuel Cells

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... times, roll-to-roll dealloy web speeds, and SET treatment process ... (right). 0 5 10 15 20 25 0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 ORR Specific Activity at 900 ...

  1. Technology Assessment

    Energy Savers [EERE]

    Roll to Roll (R2R) Processing 1 Technology Assessment 2 3 Contents 4 1. Introduction to the Technology/System ............................................................................................... 2 5 1.1. Introduction to R2R Processing..................................................................................................... 2 6 1.2. R2R Processing Mechanisms ......................................................................................................... 3 7 2.

  2. Air-stable ink for scalable, high-throughput layer deposition

    DOE Patents [OSTI]

    Weil, Benjamin D; Connor, Stephen T; Cui, Yi

    2014-02-11

    A method for producing and depositing air-stable, easily decomposable, vulcanized ink on any of a wide range of substrates is disclosed. The ink enables high-volume production of optoelectronic and/or electronic devices using scalable production methods, such as roll-to-roll transfer, fast rolling processes, and the like.

  3. Development of Inorganic Precursors for Manufacturing of Photovoltaic Devices: Cooperative Research and Development Final Report, CRADA Number CRD-08-308

    SciTech Connect (OSTI)

    van Hest, M.; Ginley, D.

    2013-06-01

    Both NREL and Rohm and Haas Electronic Materials are interested in the development of solution phase metal and semiconductive precursors for the manufacturing of photovoltaic devices. In particular, we intend to develop material sets for atmospheric deposition processes. The cooperation between these two parties will enable high value materials and processing solutions for the manufacturing of low cost, roll-to-roll photovoltaics.

  4. Air-stable solution-processed n-channel organic thin film transistors with polymer-enhanced morphology

    SciTech Connect (OSTI)

    He, Zhengran; Shaik, Shoieb; Bi, Sheng; Li, Dawen; Chen, Jihua

    2015-05-04

    N,N′-1H,1H-perfluorobutyl dicyanoperylenecarboxydiimide (PDIF-CN{sub 2}) is an n-type semiconductor exhibiting high electron mobility and excellent air stability. However, the reported electron mobility based on spin-coated PDIF-CN{sub 2} film is much lower than the value of PDIF-CN{sub 2} single crystals made from vapor phase deposition, indicating significant room for mobility enhancement. In this study, various insulating polymers, including poly(vinyl alcohol), poly(methyl methacrylate) (PMMA), and poly(alpha-methylstyrene) (PαMS), are pre-coated on silicon substrate aiming to enhance the morphology of the PDIF-CN{sub 2} thin film, thereby improving the charge transport and air stability. Atomic force microscopy images reveal that with the pre-deposition of PαMS or PMMA polymers, the morphology of the PDIF-CN{sub 2} polycrystalline films is optimized in semiconducting crystal connectivity, domain size, and surface roughness, which leads to significant improvement of organic thin-film transistor (OTFT) performance. Particularly, an electron mobility of up to 0.55 cm{sup 2}/V s has been achieved from OTFTs based on the PDIF-CN{sub 2} film with the pre-deposition of PαMS polymer.

  5. Interplay of Metalloligand and Organic Ligand to Tune Micropores within Isostructural Mixed-Metal Organic Frameworks (M MOFs) for Their Highly Selective Separation of Chiral and Achiral Small Molecules

    SciTech Connect (OSTI)

    Madhab, Das; He, Yabing; Kim, Jaheon; Guo, Qunsheng; Zhao, Cong-Gui; Hong, Kunlun; Xiang, Sheng-Chang; Zhang, Zhangjing; Thomas, K Mark; Krishna, Rajamani; Chen, Banglin

    2012-01-01

    Four porous isostructural mixed-metal-organic frameworks (M'MOFs) have been synthesized and structurally characterized. The pores within these M'MOFs are systematically tuned by the interplay of both the metalloligands and organic ligands which have enabled us not only to direct their highly selective separation of chiral alcohols 1-phenylethanol (PEA), 2-butanol (BUT), and 2-pentanol (2-PEN) with the highest ee up to 82.4% but also to lead highly selective separation of achiral C{sub 2}H{sub 2}/C{sub 2}H{sub 4} separation. The potential application of these M'MOFs for the fixed bed pressure swing adsorption (PSA) separation of C{sub 2}H{sub 2}/C{sub 2}H{sub 4} has been further examined and compared by the transient breakthrough simulations in which the purity requirement of 40 ppm in the outlet gas can be readily fulfilled by the fixed bed M'MOF-4a adsorber at ambient conditions.

  6. Inorganic, Isotope, and Actinide Chemistry

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    | Department of Energy Innovative, Lower Cost Sensors and Controls Yield Better Energy Efficiency Innovative, Lower Cost Sensors and Controls Yield Better Energy Efficiency March 23, 2015 - 1:05pm Addthis ORNL researchers are experimenting with additive roll-to-roll manufacturing techniques to develop low-cost wireless sensors. ORNL’s Pooran Joshi shows how the process enables electronics components to be printed on flexible plastic substrates. Credit: Oak Ridge National Lab ORNL

  7. Development of high, stable-efficiency triple-junction a-Si alloy solar cells. Annual technical progress report, October 1995--October 1996

    SciTech Connect (OSTI)

    Deng, X.; Izu, M.; Jones, S.J.; Kopf, R.

    1997-04-01

    The overall objective of this amorphous silicon research program is to develop high efficiency a-Si solar cells and to develop and improve processes for large area deposition of a-Si solar cells and modules. The knowledge obtained and technologies demonstrated in this program will be incorporated into ECD`s continuous roll-to-roll deposition process to further enhance its photovoltaic manufacturing technology.

  8. Low-Cost, Highly Transparent, Flexible, Low-Emission Coating Film to Enable

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Electrochromic Windows with Increased Energy Savings | Department of Energy Highly Transparent, Flexible, Low-Emission Coating Film to Enable Electrochromic Windows with Increased Energy Savings Low-Cost, Highly Transparent, Flexible, Low-Emission Coating Film to Enable Electrochromic Windows with Increased Energy Savings ITN Energy Systems is using low-cost, high volume roll-to-roll coating techniques to develop a new low-e film with high visible transmission and high infrared reflectivity.

  9. Workshops | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Workshops Workshops Presentations, video and audio files, and other information related to AMO workshops are available for review. Dispatchable Distributed Generation: Manufacturing's Role in Support of Grid Modernization - February 10-11 Sustainability In Manufacturing - January 6-7 High Value Roll to Roll (HV R2R) Manufacturing Innovation - December 2-3, 2015 Materials for Harsh Service Conditions - November 19-20, 2015 Desalination Technology Development Workshop - November 5-6, 2015 Process

  10. PowerPoint Presentation

    Energy Savers [EERE]

    High Value Roll-to-Roll Manufacturing Workshop December 2, 2015 Mark Johnson Director Advanced Manufacturing Office www.manufacturing.energy.gov 2 Clean Energy Solutions Environment Security * Competitiveness in clean energy * Domestic jobs * Clean air * Climate change * Health * Energy self-reliance * Stable, diverse energy supply Economy Clean Energy and Manufacturing: Nexus of Opportunities Clean Energy Manufacturing Making Products which Reduce Impact on Environment Advanced Manufacturing

  11. PowerPoint Presentation

    Energy Savers [EERE]

    High Value Roll to Roll Workshop December 2 - 3, 2015 David Ventola Director Business Development, EP 2 B&W MEGTEC Overview * Babcock & Wilcox MEGTEC De Pere, Wisconsin - MEGTEC employs approximately 350 people in the US and approximately 600 globally * De Pere Facility includes: - Chemical, Mechanical and Electrical Engineers and Designers - 100+ Service, Technical and Support Personnel - 100+ Manufacturing Personnel - Dedicated R&D and Pilot Laboratory Support Team - Oracle ERP,

  12. Innovative, Lower Cost Sensors and Controls Yield Better Energy Efficiency

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    | Department of Energy Innovative, Lower Cost Sensors and Controls Yield Better Energy Efficiency Innovative, Lower Cost Sensors and Controls Yield Better Energy Efficiency March 23, 2015 - 1:05pm Addthis ORNL researchers are experimenting with additive roll-to-roll manufacturing techniques to develop low-cost wireless sensors. ORNL’s Pooran Joshi shows how the process enables electronics components to be printed on flexible plastic substrates. Credit: Oak Ridge National Lab ORNL

  13. Sensors and Controls Overview - 2015 BTO Peer Review | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Sensors and Controls Overview - 2015 BTO Peer Review Sensors and Controls Overview - 2015 BTO Peer Review Presenter: Marina Sofos, U.S. Department of Energy View the Presentation PDF icon Sensors and Controls Overview - 2015 BTO Peer Review More Documents & Publications Sensors and Controls Subprogram Overview - 2016 BTO Peer Review ORNL researchers are experimenting with additive roll-to-roll manufacturing techniques to develop low-cost wireless sensors. ORNL's Pooran Joshi shows how the

  14. Chapter 6: Innovating Clean Energy Technologies in Advanced Manufacturing | Direct Thermal Energy Conversion Materials, Devices, and Systems Technology Assessment

    Energy Savers [EERE]

    and Modeling for Manufacturing Combined Heat and Power Systems Composite Materials Critical Materials Direct Thermal Energy Conversion Materials, Devices, and Systems Materials for Harsh Service Conditions Process Heating Process Intensification Roll-to-Roll Processing Sustainable Manufacturing - Flow of Materials through Industry Waste Heat Recovery Systems Wide Bandgap Semiconductors for Power Electronics ENERGY U.S. DEPARTMENT OF Quadrennial Technology Review 2015 1 Quadrennial Technology

  15. Composites for Multi-energy conversion & waste heat recovery | Department

    Broader source: Energy.gov (indexed) [DOE]

    of Energy Discusses development of a composite that transfers energy between thermal, electrical, magnetic, and mechanical types and a composite material that improves performance through in situ strengthening PDF icon deer11_liang.pdf More Documents & Publications Nanostructured Materials by Machining Vehicle Technologies Office Merit Review 2015: Origins of the DC-Resistance Increase in HCMRTM Cathodes Roll-to-Roll Electrode Processing and Materials NDE for Advanced Lithium Secondary

  16. High-Performance Organic Field-Effect Transistors with Dielectric and Active Layers Printed Sequentially by Ultrasonic Spraying

    SciTech Connect (OSTI)

    Shao, Ming [ORNL; Sanjib, Das [University of Tennessee, Knoxville (UTK); Chen, Jihua [ORNL; Keum, Jong Kahk [ORNL; Ivanov, Ilia N [ORNL; Gu, Gong [University of Tennessee, Knoxville (UTK); Geohegan, David B [ORNL; Xiao, Kai [ORNL

    2013-01-01

    High-performance, flexible organic field-effect transistors (OFETs) are reported with PVP dielectric and TIPS-PEN active layers sequentially deposited by ultrasonic spray-coating on plastic substrate. OFETs fabricated in ambient air with a bottom-gate/top-contact geometry are shown to achieve on/off ratios of >104 and mobilities as high as 0.35 cm2/Vs. These rival the characteristics of the best solution-processible small molecule FETs fabricated by other fabrication methods such as drop casting and ink-jet printing.

  17. NREL Develops High Speed Scanner to Monitor Fuel Cell Material Defects (Fact Sheet), Highlights in Research & Development, NREL (National Renewable Energy Laboratory)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    fuel cell scanner could provide effective in-line quality control in a high-volume manufacturing facility. NREL scientists have developed and built a high-throughput, high-resolution, in-line fuel cell scanner to monitor quality and detect critical defects in polymer electrolyte membrane fuel cell (PEMFC) materials. The fuel cell scanner uses a visible light diffuse reflectance imaging technique to gener- ate high-resolution images of PEMFC materials as they are transported along a roll-to-roll

  18. PowerPoint Presentation

    Energy Savers [EERE]

    is managed by UT-Battelle for the US Department of Energy Past R2R Processing Successes at ORNL and Current/Future Opportunities Presented by Dr. David L. Wood, III Roll-to-Roll Manufacturing Team Lead & Fuel Cell Technologies Program Manager Oak Ridge National Laboratory Presented to AMO HV R2R Workshop Alexandria, VA 12/2/15 2 AMO HV R2R Workshop, 12/2/15, David Wood ORNL Is Addressing R2R Processing Issues Relevant to Industry * Annealing of materials on temperature-sensitive substrates

  19. Efficient, air-stable colloidal quantum dot solar cells encapsulated using atomic layer deposition of a nanolaminate barrier

    SciTech Connect (OSTI)

    Ip, Alexander H.; Labelle, Andr J.; Sargent, Edward H.

    2013-12-23

    Atomic layer deposition was used to encapsulate colloidal quantum dot solar cells. A nanolaminate layer consisting of alternating alumina and zirconia films provided a robust gas permeation barrier which prevented device performance degradation over a period of multiple weeks. Unencapsulated cells stored in ambient and nitrogen environments demonstrated significant performance losses over the same period. The encapsulated cell also exhibited stable performance under constant simulated solar illumination without filtration of harsh ultraviolet photons. This monolithically integrated thin film encapsulation method is promising for roll-to-roll processed high efficiency nanocrystal solar cells.

  20. Charge Recombination, Transport Dynamics, and Interfacial Effects in Organic Solar Cells

    SciTech Connect (OSTI)

    Heeger, Alan; Bazan, Guillermo; Nguyen, Thuc-Quyen; Wudl, Fred

    2015-02-27

    The need for renewable sources of energy is well known. Conversion of sunlight to electricity using solar cells is one of the most important opportunities for creating renewable energy sources. The research carried out under DE-FG02-08ER46535 focused on the science and technology of “Plastic” solar cells comprised of organic (i.e. carbon based) semiconductors. The Bulk Heterojunction concept involves a phase separated blend of two organic semiconductors each with dimensions in the nano-meter length scale --- one a material that functions as a donor for electrons and the other a material that functions as an acceptor for electrons. The nano-scale inter-penetrating network concept for “Plastic” solar cells was created at UC Santa Barbara. A simple measure of the impact of this concept can be obtained from a Google search which gives 244,000 “hits” for the Bulk Heterojunction solar cell. Research funded through this program focused on four major areas: 1. Interfacial effects in organic photovoltaics, 2. Charge transfer and photogeneration of mobile charge carriers in organic photovoltaics, 3. Transport and recombination of the photogenerated charge carriers in organic photovoltaics, 4. Synthesis of novel organic semiconducting polymers and semiconducting small molecules, including conjugated polyelectrolytes. Following the discovery of ultrafast charge transfer at UC Santa Barbara in 1992, the nano-organic (Bulk Heterojunction) concept was formulated. The need for a morphology comprising two interpenetrating bicontinuous networks was clear: one network to carry the photogenerated electrons (negative charge) to the cathode and one network to carry the photo-generated holes (positive charge) to the anode. This remarkable self-assembled network morphology has now been established using Transmission electron Microscopy (TEM) either in the Phase Contrast mode or via TEM-Tomography. The steps involved in delivering power from a solar cell to an external circuit are the following: • Photo-excitation of the donor (or the acceptor). • Charge transfer with holes in the donor domain and electrons in the acceptor domain. • Sweep-out to electrodes prior to recombination by the internal electric field. • Energy delivered to the external circuit. Each of these four steps was studied in detail using a wide variety of organic semiconductors with different molecular structures. This UC Santa Barbara group was the first to clarify the origin and the mechanism involved in the ultrafast charge transfer process. The ultrafast charge transfer (time scale approximately 100 times faster than the first step in the photo-synthesis of green plants) is the fundamental reason for the potential for high power conversion efficiency of sunlight to electricity from plastic solar cells. The UCSB group was the first to emphasize, clarify and demonstrate the need for sweep-out to electrodes prior to recombination by the internal electric field. The UCSB group was the first to synthesize small molecule organic semiconductors capable of high power conversion efficiencies. The results of this research were published in high impact peer-reviewed journals. Our published papers (40 in number) provide answers to fundamental questions that have been heavily discussed and debated in the field of Bulk Heterojunction Solar Cells; scientific questions that must be resolved before this technology can be ready for commercialization in large scale for production of renewable energy. Of the forty publications listed, nineteen were co-authored by two or more of the PIs, consistent with the multi-investigator approach described in the original proposal. The specific advantages of this “plastic” solar cell technology are the following: a. Manufacturing by low-cost printing technology using soluble organic semiconductors; this approach can be implemented in large scale by roll-to-roll printing on plastic substrates. b. Low energy cost in manufacturing; all steps carried out at room temperature (approx. a factor of ten less than the use of Silicon which requires high temperature processing). c. Low carbon footprint d. Lightweight, flexible and rugged Because of the resolution of many scientific issues, a significant fraction of which were addressed in the research results of DE-FG02-08ER46535, the power conversion efficiencies are improving at an ever increasing rate. During the funding period of DE-FG02-08ER46535, the power conversion efficiencies of plastic solar cells improved from just a few per cent to values greater than 11% with contributions from our group and from researchers all over the world.

  1. High Quantum Efficiency OLED Lighting Systems

    SciTech Connect (OSTI)

    Shiang, Joseph [General Electric (GE) Global Research, Fairfield, CT (United States)

    2011-09-30

    The overall goal of the program was to apply improvements in light outcoupling technology to a practical large area plastic luminaire, and thus enable the product vision of an extremely thin form factor high efficiency large area light source. The target substrate was plastic and the baseline device was operating at 35 LPW at the start of the program. The target LPW of the program was a >2x improvement in the LPW efficacy and the overall amount of light to be delivered was relatively high 900 lumens. Despite the extremely difficult challenges associated with scaling up a wet solution process on plastic substrates, the program was able to make substantial progress. A small molecule wet solution process was successfully implemented on plastic substrates with almost no loss in efficiency in transitioning from the laboratory scale glass to large area plastic substrates. By transitioning to a small molecule based process, the LPW entitlement increased from 35 LPW to 60 LPW. A further 10% improvement in outcoupling efficiency was demonstrated via the use of a highly reflecting cathode, which reduced absorptive loss in the OLED device. The calculated potential improvement in some cases is even larger, ~30%, and thus there is considerable room for optimism in improving the net light coupling efficacy, provided absorptive loss mechanisms are eliminated. Further improvements are possible if scattering schemes such as the silver nanowire based hard coat structure are fully developed. The wet coating processes were successfully scaled to large area plastic substrate and resulted in the construction of a 900 lumens luminaire device.

  2. FINAL REPORT: Transformational electrode drying process

    SciTech Connect (OSTI)

    Claus Daniel, C.; Wixom, M.

    2013-12-19

    This report includes major findings and outlook from the transformational electrode drying project performance period from January 6, 2012 to August 1, 2012. Electrode drying before cell assembly is an operational bottleneck in battery manufacturing due to long drying times and batch processing. Water taken up during shipment and other manufacturing steps needs to be removed before final battery assembly. Conventional vacuum ovens are limited in drying speed due to a temperature threshold needed to avoid damaging polymer components in the composite electrode. Roll to roll operation and alternative treatments can increase the water desorption and removal rate without overheating and damaging other components in the composite electrode, thus considerably reducing drying time and energy use. The objective of this project was the development of an electrode drying procedure, and the demonstration of processes with no decrease in battery performance. The benchmark for all drying data was an 80°C vacuum furnace treatment with a residence time of 18 – 22 hours. This report demonstrates an alternative roll to roll drying process with a 500-fold improvement in drying time down to 2 minutes and consumption of only 30% of the energy compared to vacuum furnace treatment.

  3. Liquid-phase exfoliation of chemical vapor deposition-grown single layer graphene and its application in solution-processed transparent electrodes for flexible organic light-emitting devices

    SciTech Connect (OSTI)

    Wu, Chaoxing; Li, Fushan E-mail: gtl-fzu@hotmail.com; Wu, Wei; Chen, Wei; Guo, Tailiang E-mail: gtl-fzu@hotmail.com

    2014-12-15

    Efficient and low-cost methods for obtaining high performance flexible transparent electrodes based on chemical vapor deposition (CVD)-grown graphene are highly desirable. In this work, the graphene grown on copper foil was exfoliated into micron-size sheets through controllable ultrasonication. We developed a clean technique by blending the exfoliated single layer graphene sheets with conducting polymer to form graphene-based composite solution, which can be spin-coated on flexible substrate, forming flexible transparent conducting film with high conductivity (?8 ?/?), high transmittance (?81% at 550?nm), and excellent mechanical robustness. In addition, CVD-grown-graphene-based polymer light emitting diodes with excellent bendable performances were demonstrated.

  4. Method for forming a nano-textured substrate

    DOE Patents [OSTI]

    Jeong, Sangmoo; Hu, Liangbing; Cui, Yi

    2015-04-07

    A method for forming a nano-textured surface on a substrate is disclosed. An illustrative embodiment of the present invention comprises dispensing of a nanoparticle ink of nanoparticles and solvent onto the surface of a substrate, distributing the ink to form substantially uniform, liquid nascent layer of the ink, and enabling the solvent to evaporate from the nanoparticle ink thereby inducing the nanoparticles to assemble into an texture layer. Methods in accordance with the present invention enable rapid formation of large-area substrates having a nano-textured surface. Embodiments of the present invention are well suited for texturing substrates using high-speed, large scale, roll-to-roll coating equipment, such as that used in office product, film coating, and flexible packaging applications. Further, embodiments of the present invention are well suited for use with rigid or flexible substrates.

  5. High mobility single-crystalline-like GaAs thin films on inexpensive flexible metal substrates by metal-organic chemical vapor deposition

    SciTech Connect (OSTI)

    Dutta, P. Rathi, M.; Gao, Y.; Yao, Y.; Selvamanickam, V.; Zheng, N.; Ahrenkiel, P.; Martinez, J.

    2014-09-01

    We demonstrate heteroepitaxial growth of single-crystalline-like n and p-type doped GaAs thin films on inexpensive, flexible, and light-weight metal foils by metal-organic chemical vapor deposition. Single-crystalline-like Ge thin film on biaxially textured templates made by ion beam assisted deposition on metal foil served as the epitaxy enabling substrate for GaAs growth. The GaAs films exhibited strong (004) preferred orientation, sharp in-plane texture, low grain misorientation, strong photoluminescence, and a defect density of ?10{sup 7?}cm{sup ?2}. Furthermore, the GaAs films exhibited hole and electron mobilities as high as 66 and 300?cm{sup 2}/V-s, respectively. High mobility single-crystalline-like GaAs thin films on inexpensive metal substrates can pave the path for roll-to-roll manufacturing of flexible III-V solar cells for the mainstream photovoltaics market.

  6. Research Update: Atmospheric pressure spatial atomic layer deposition of ZnO thin films: Reactors, doping, and devices

    SciTech Connect (OSTI)

    Hoye, Robert L. Z. E-mail: jld35@cam.ac.uk; MacManus-Driscoll, Judith L. E-mail: jld35@cam.ac.uk; Muoz-Rojas, David; Nelson, Shelby F.; Illiberi, Andrea; Poodt, Paul

    2015-04-01

    Atmospheric pressure spatial atomic layer deposition (AP-SALD) has recently emerged as an appealing technique for rapidly producing high quality oxides. Here, we focus on the use of AP-SALD to deposit functional ZnO thin films, particularly on the reactors used, the film properties, and the dopants that have been studied. We highlight how these films are advantageous for the performance of solar cells, organometal halide perovskite light emitting diodes, and thin-film transistors. Future AP-SALD technology will enable the commercial processing of thin films over large areas on a sheet-to-sheet and roll-to-roll basis, with new reactor designs emerging for flexible plastic and paper electronics.

  7. Superhydrophobic anti-ultraviolet films by doctor blade coating

    SciTech Connect (OSTI)

    Cai, Chang-Yun; Yang, Hongta; Lin, Kun-Yi Andrew

    2014-11-17

    This article reports a scalable technology for fabricating polymer films with excellent water-repelling and anti-ultraviolet properties. A roll-to-roll compatible doctor blade coating technology is utilized to prepare silica colloidal crystal-polymer composites. The silica microspheres can then be selectively removed to create flexible self-standing macroporous polymer films with crystalline arrays of pores. The void sizes are controlled by tuning the duration of a reactive ion etching process prior to the removal of the templating silica microspheres. After surface modification, superhydrophobic surface can be achieved. This study further demonstrates that the as-prepared transparent porous films with 200?nm of pores exhibit diffraction of ultraviolet lights originated from the Bragg's diffractive of light from the three-dimensional highly ordered air cavities.

  8. Cool Magnetic Molecules

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    and chemistry of small molecules. An international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule...

  9. High mobility high efficiency organic films based on pure organic materials

    DOE Patents [OSTI]

    Salzman, Rhonda F.; Forrest, Stephen R.

    2009-01-27

    A method of purifying small molecule organic material, performed as a series of operations beginning with a first sample of the organic small molecule material. The first step is to purify the organic small molecule material by thermal gradient sublimation. The second step is to test the purity of at least one sample from the purified organic small molecule material by spectroscopy. The third step is to repeat the first through third steps on the purified small molecule material if the spectroscopic testing reveals any peaks exceeding a threshold percentage of a magnitude of a characteristic peak of a target organic small molecule. The steps are performed at least twice. The threshold percentage is at most 10%. Preferably the threshold percentage is 5% and more preferably 2%. The threshold percentage may be selected based on the spectra of past samples that achieved target performance characteristics in finished devices.

  10. Frederic Laquai Seminar: Photocurrent Generation in Low-Bandgap Polymer and

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Small Molecule Organic Solar Cells | Center for Energy Efficient Materials Frederic Laquai Seminar: Photocurrent Generation in Low-Bandgap Polymer and Small Molecule Organic Solar Cells Apr 18, 2014 | 3:30 PM - 4:30 PM Frederic Laquai Head, Max Planck Research Group for Organic Optoelectronics Max Planck Institute for Polymer Research Photocurrent Generation in Low-Bandgap Polymer and Small Molecule Organic Solar Cells April 18, 2014 | 3:30pm | Elings Hall (CNSI) 1605 Faculty host: Quyen

  11. Sergey Maximoff | Center for Gas SeparationsRelevant to Clean...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    TX EFRC research: Dr. Maximoff's interest within this EFRC centers on theory of adsorption, desorption, and chemical conversion of small molecules within porous materials. He...

  12. Andreja Bakac Awarded Secretary's Distinguished Service Award...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Dr. Bakac for her 38 years of service and outstanding research into the mechanistic chemistry of small molecule activation with transition metals and her dedication to the...

  13. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Northwest National Laboratory (PNNL), Richland, WA ... (1) amplitudes (1) animal tissues (1) basic ... We have identified small-molecule benzisoxazole derivatives ...

  14. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Savannah River Ecology Laboratory (SREL), Aiken, SC ... populations (2) lysine (2) animal cells (1) chromosomes (1) ... 2013 High-Affinity, Small-Molecule Peptidomimetic ...

  15. Preclinical Evaluation of Genexol-PM, a Nanoparticle Formulation...

    Office of Scientific and Technical Information (OSTI)

    effective than Taxol, its small molecule counterpart, at ... Laboratory of Nano- and Translational Medicine, Department ... Subject: 62 RADIOLOGY AND NUCLEAR MEDICINE; ANIMAL TISSUES; ...

  16. Patents

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    20080320 AN 2008:353358 Leuschner, Carola; Lvov, Yuri M.; Kumar, Challa S. S. R.. Layered nanoparticles for self-aggregation prevention and sustained release of small molecule...

  17. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE...

  18. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    3.1 Print Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE...

  19. Small Business Innovation Research and Small Business Technology...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Next Energy Technologies (NEXTs) soluble small molecule (SSM) organic photovoltaic (OPV) ... applying industrial automation to large-scale photovoltaic (PV) power plant construction. ...

  20. ALSNews Vol. 320

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    useful. Recently, however, an international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule...

  1. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    Hepatitis B Virus Capsids Have Diverse Structural Responses to Small-Molecule Ligands ... Assembly of the Ebola Virus Nucleoprotein from a Chaperoned VP35 Complex Kirchdoerfer, ...

  2. Peptoid Nanosheets Offer a Diversity of Functionalities

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    up, through the self-assembly of small molecule, protein, or polymer building blocks. Polymer-based two-dimensional nanomaterials, in particular, hold promise as templates for...

  3. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... A general strategy to construct small molecule biosensors in eukaryotes Feng, Justin ; Jester, Benjamin W. ; Tinberg, Christine E. ; Mandell, Daniel J. ; Antunes, Mauricio S. ; ...

  4. News Item

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    molecules and enzymes that trigger or modulate cellular processes in inflammation and cancer. Using small molecules and engineered proteins, the Wells lab is studying how...

  5. Detection Science

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    ... gas, solid, and liquid samples for elemental, isotopic, and structural information. ... small molecules to characterizing chemical-warfare agents to studying nucleic acids. ...

  6. Chemistry for Measurement and Detection Science

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ... gas, solid, and liquid samples for elemental, isotopic, and structural information. ... small molecules to characterizing chemical-warfare agents to studying nucleic acids. ...

  7. LANL >> GFP Website >> Home

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of a protein are soluble Evaluate how a protein interacts with other proteins (protein-protein interaction) Reveal the effect of a small molecule on the protein's folding...

  8. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Eric C. ; Danforth) October 2014 , American Society for Biochemistry and Molecular Biology Mechanistic characterization and crystal structure of a small molecule inactivator ...

  9. Cost and Reliability Improvement for CIGS-Based PV on Flexible Substrate: May 24, 2006 -- July 31, 2010

    SciTech Connect (OSTI)

    Wiedeman, S.

    2011-05-01

    Global Solar Energy rapidly advances the cost and performance of commercial thin-film CIGS products using roll-to-roll processing on steel foil substrate in compact, low cost deposition equipment, with in-situ sensors for real-time intelligent process control. Substantial increases in power module efficiency, which now exceed 13%, are evident at GSE factories in two countries with a combined capacity greater than 75 MW. During 2009 the average efficiency of cell strings (3780 cm2) was increased from 7% to over 11%, with champion results exceeding 13% Continued testing of module reliability in rigid product has reaffirmed extended life expectancy for standard glass product, and has qualified additional lower-cost methods and materials. Expected lifetime for PV in flexible packages continues to increase as failure mechanisms are elucidated, and resolved by better methods and materials. Cost reduction has been achieved through better materials utilization, enhanced vendor and material qualification and selection. The largest cost gains have come as a result of higher cell conversion efficiency and yields, higher processing rates, greater automation and improved control in all process steps. These improvements are integral to this thin film PV partnership program, and all realized with the 'Gen2' manufacturing plants, processes and equipment.

  10. Airbrushed Nickel Nanoparticles for Large-Area

    SciTech Connect (OSTI)

    Sarac, Mehmet; ANDERSON, BRYAN; Pearce, Ryan; Railsback, Justin; Oni, Adedapo; White, Ryan M.; Hensley, Dale K; Lebeau, James M; Melechko, Anatoli; Tracy, Joseph B

    2013-01-01

    Vertically aligned carbon nanofibers (VACNFs) were grown by plasma-enhanced chemical vapor deposition (PECVD) using Ni nanoparticle (NP) catalysts that were deposited by airbrushing onto Si, Al, Cu, and Ti substrates. Airbrushing is a simple method for depositing catalyst NPs over large areas that is compatible with roll-to-roll processing. The distribution and morphology of VACNFs are affected by the airbrushing parameters and the composition of the metal foil. Highly concentrated Ni NPs in heptane give more uniform distributions than pentane and hexanes, resulting in more uniform coverage of VACNFs. For VACNF growth on metal foils, Si micropowder was added as a precursor for Si-enriched coatings formed in situ on the VACNFs that impart mechanical rigidity. Interactions between the catalyst NPs and the metal substrates impart control over the VACNF morphology. Growth of carbon nanostructures on Cu is particularly noteworthy because the miscibility of Ni with Cu poses challenges for VACNF growth, and carbon nanostructures anchored to Cu substrates are desired as anode materials for Li-ion batteries and for thermal interface materials.

  11. Nanowire CdS-CdTe solar cells with molybdenum oxide as contact

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Dang, Hongmei; Singh, Vijay P.

    2015-10-06

    Using a 10 nm thick molybdenum oxide (MoO3-x) layer as a transparent and low barrier contact to p-CdTe, we demonstrate nanowire CdS-CdTe solar cells with a power conversion efficiency of 11% under front side illumination. Annealing the as-deposited MoO3 film in N2 resulted in a reduction of the cell’s series resistance, from 9.97 Ω/cm2 to 7.69 Ω/cm2, and increase in efficiency from 9.9% to 11%. Under illumination from the back, the MoO3-x/Au side, the nanowire solar cells yielded Jsc of 21 mA/cm2 and efficiency of 8.67%. Our results demonstrate use of a thin layer transition metal oxide as a potentialmore » way for a transparent back contact to nanowire CdS-CdTe solar cells. As a result, this work has implications toward enabling a novel superstrate structure nanowire CdS-CdTe solar cell on Al foil substrate by a low cost roll-to roll fabrication process.« less

  12. Nanowire CdS-CdTe solar cells with molybdenum oxide as contact

    SciTech Connect (OSTI)

    Dang, Hongmei; Singh, Vijay P.

    2015-10-06

    Using a 10 nm thick molybdenum oxide (MoO3-x) layer as a transparent and low barrier contact to p-CdTe, we demonstrate nanowire CdS-CdTe solar cells with a power conversion efficiency of 11% under front side illumination. Annealing the as-deposited MoO3 film in N2 resulted in a reduction of the cell’s series resistance, from 9.97 Ω/cm2 to 7.69 Ω/cm2, and increase in efficiency from 9.9% to 11%. Under illumination from the back, the MoO3-x/Au side, the nanowire solar cells yielded Jsc of 21 mA/cm2 and efficiency of 8.67%. Our results demonstrate use of a thin layer transition metal oxide as a potential way for a transparent back contact to nanowire CdS-CdTe solar cells. As a result, this work has implications toward enabling a novel superstrate structure nanowire CdS-CdTe solar cell on Al foil substrate by a low cost roll-to roll fabrication process.

  13. Oxygen Incorporation During Fabrication of Substrate CdTe Photovoltaic Devices: Preprint

    SciTech Connect (OSTI)

    Duenow, J. N.; Dhere, R. G.; Kuciauskas, D.; Li, J. V.; Pankow, J. W.; DeHart, C. M.; Gessert, T. A.

    2012-06-01

    Recently, CdTe photovoltaic (PV) devices fabricated in the nonstandard substrate configuration have attracted increasing interest because of their potential compatibility with flexible substrates such as metal foils and polymer films. This compatibility could lead to the suitability of CdTe for roll-to-roll processing and building-integrated PV. Currently, however, the efficiencies of substrate CdTe devices reported in the literature are significantly lower ({approx}6%-8%) than those of high-performance superstrate devices ({approx}17%) because of significantly lower open-circuit voltage (Voc) and fill factor (FF). In our recent device development efforts, we have found that processing parameters required to fabricate high-efficiency substrate CdTe PV devices differ from those necessary for traditional superstrate CdTe devices. Here, we investigate how oxygen incorporation in the CdTe deposition, CdCl2 heat treatment, CdS deposition, and post-deposition heat treatment affect device characteristics through their effects on the junction. By adjusting whether oxygen is incorporated during these processing steps, we have achieved Voc values greater than 860 mV and efficiencies greater than 10%.

  14. High-Performance Flexible Perovskite Solar Cells by Using a Combination of Ultrasonic Spray-Coating and Low Thermal Budget Photonic Curing

    SciTech Connect (OSTI)

    Sanjib, Das; Yang, Bin; Gu, Gong; Joshi, Pooran C; Ivanov, Ilia N; Rouleau, Christopher; Aytug, Tolga; Geohegan, David B; Xiao, Kai

    2015-01-01

    Realizing the commercialization of high-performance and robust perovskite solar cells urgently requires the development of economically scalable processing techniques. Here we report a high-throughput ultrasonic spray-coating (USC) process capable of fabricating perovskite film-based solar cells on glass substrates with power conversion efficiency (PCE) as high as 13.04%. Perovskite films with high uniformity, crystallinity, and surface coverage are obtained in a single step. Moreover, we report USC processing on TiOx/ITO-coated polyethylene terephthalate (PET) substrates to realize flexible perovskite solar cells with PCE as high as 8.02% that are robust under mechanical stress. In this case, an optical curing technique was used to achieve a highly-conductive TiOx layer on flexible PET substrates for the first time. The high device performance and reliability obtained by this combination of USC processing with optical curing appears very promising for roll-to-roll manufacturing of high-efficiency, flexible perovskite solar cells.

  15. High-Efficiency Amorphous Silicon Alloy Based Solar Cells and Modules; Final Technical Progress Report, 30 May 2002--31 May 2005

    SciTech Connect (OSTI)

    Guha, S.; Yang, J.

    2005-10-01

    The principal objective of this R&D program is to expand, enhance, and accelerate knowledge and capabilities for development of high-efficiency hydrogenated amorphous silicon (a-Si:H) and amorphous silicon-germanium alloy (a-SiGe:H) related thin-film multijunction solar cells and modules with low manufacturing cost and high reliability. Our strategy has been to use the spectrum-splitting triple-junction structure, a-Si:H/a-SiGe:H/a-SiGe:H, to improve solar cell and module efficiency, stability, and throughput of production. The methodology used to achieve the objectives included: (1) explore the highest stable efficiency using the triple-junction structure deposited using RF glow discharge at a low rate, (2) fabricate the devices at a high deposition rate for high throughput and low cost, and (3) develop an optimized recipe using the R&D batch large-area reactor to help the design and optimization of the roll-to-roll production machines. For short-term goals, we have worked on the improvement of a-Si:H and a-SiGe:H alloy solar cells. a-Si:H and a-SiGe:H are the foundation of current a-Si:H based thin-film photovoltaic technology. Any improvement in cell efficiency, throughput, and cost reduction will immediately improve operation efficiency of our manufacturing plant, allowing us to further expand our production capacity.

  16. Rapid low-temperature processing of metal-oxide thin film transistors with combined far ultraviolet and thermal annealing

    SciTech Connect (OSTI)

    Leppniemi, J. Ojanper, K.; Kololuoma, T.; Huttunen, O.-H.; Majumdar, H.; Alastalo, A.; Dahl, J.; Tuominen, M.; Laukkanen, P.

    2014-09-15

    We propose a combined far ultraviolet (FUV) and thermal annealing method of metal-nitrate-based precursor solutions that allows efficient conversion of the precursor to metal-oxide semiconductor (indium zinc oxide, IZO, and indium oxide, In{sub 2}O{sub 3}) both at low-temperature and in short processing time. The combined annealing method enables a reduction of more than 100?C in annealing temperature when compared to thermally annealed reference thin-film transistor (TFT) devices of similar performance. Amorphous IZO films annealed at 250?C with FUV for 5?min yield enhancement-mode TFTs with saturation mobility of ?1?cm{sup 2}/(Vs). Amorphous In{sub 2}O{sub 3} films annealed for 15?min with FUV at temperatures of 180?C and 200?C yield TFTs with low-hysteresis and saturation mobility of 3.2?cm{sup 2}/(Vs) and 7.5?cm{sup 2}/(Vs), respectively. The precursor condensation process is clarified with x-ray photoelectron spectroscopy measurements. Introducing the FUV irradiation at 160?nm expedites the condensation process via in situ hydroxyl radical generation that results in the rapid formation of a continuous metal-oxygen-metal structure in the film. The results of this paper are relevant in order to upscale printed electronics fabrication to production-scale roll-to-roll environments.

  17. Development and Testing of Abrasion Resistant Hard Coats For Polymer Film Reflectors: Preprint

    SciTech Connect (OSTI)

    Jorgensen, G.; Gee, R.; DiGrazia, M.

    2010-10-01

    Reflective polymer film technology can significantly reduce the cost of solar reflectors and installed Concentrated Solar Power (CSP) plants by both reduced material cost and lower weight. One challenge of polymer reflectors in the CSP environment pertains to contact cleaning methods typically used with glass mirrors. Such contact cleaning methods can scratch the surface of polymer reflectors and thereby reduce specular reflectance. ReflecTech, Inc. (a subsidiary of SkyFuel, Inc.) and the National Renewable Energy Laboratory (NREL) initiated a cooperative research and development agreement (CRADA) to devise and develop an abrasion resistant coating (ARC) suitable for deposition onto polymer based mirror film. A number of candidate ARC products were identified as candidate formulations. Industrial collaborators prepared samples having their ARCs deposited onto ReflecTech Mirror Film pre-laminated to aluminum sheet substrates. Samples were provided for evaluation and subjected to baseline (unweathered) and accelerated exposure conditions and subsequently characterized for abrasion resistance and adhesion. An advanced ARC product has been identified that exhibits outstanding initial abrasion resistance and adhesion to ReflecTech Mirror Film. These properties were also retained after exposure to the various accelerated stress conditions. This material has been successfully manufactured as a 1.5 m wide roll-to-roll construction in a production environment.

  18. USFOE: Extended Summary - Lithium ion batteries and their manufacturing challenges

    SciTech Connect (OSTI)

    Daniel, Claus

    2014-01-01

    There is no one lithium ion battery. With the variety of materials and electrochemical couples at our disposal as shown in the previous talks, we have the opportunity to design battery cells specific for their applications. Such applications require optimization of voltage, state of charge utilization, lifetime needs, and safety considerations. Electrochemical couples allow for designing power and energy ratios and available energy for the application. Integration in a large format cell requires optimized roll to roll electrode manufacturing and active material utilization. Electrodes are coated on a current collector in a composite structure comprised of active material, binders, and conductive additives which requires careful control of colloidal chemistry, adhesion, and solidification. These added inactive materials and the cell packaging reduce energy density. Degree of porosity and compaction in the electrode can impede or enhance battery performance. Pathways are explored to bring batteries from currently commercially available 100Wh/kg and 200Wh/L at $500/kWh to 250Wh/kg and 400Wh/L at $125/kWh.

  19. Colloidal quantum dot solar cells on curved and flexible substrates

    SciTech Connect (OSTI)

    Kramer, Illan J.; Moreno-Bautista, Gabriel; Minor, James C.; Kopilovic, Damir; Sargent, Edward H.

    2014-10-20

    Colloidal quantum dots (CQDs) are semiconductor nanocrystals synthesized with, processed in, and deposited from the solution phase, potentially enabling low-cost, facile manufacture of solar cells. Unfortunately, CQD solar cell reports, until now, have only explored batch-processing methods—such as spin-coating—that offer limited capacity for scaling. Spray-coating could offer a means of producing uniform colloidal quantum dot films that yield high-quality devices. Here, we explore the versatility of the spray-coating method by producing CQD solar cells in a variety of previously unexplored substrate arrangements. The potential transferability of the spray-coating method to a roll-to-roll manufacturing process was tested by spray-coating the CQD active layer onto six substrates mounted on a rapidly rotating drum, yielding devices with an average power conversion efficiency of 6.7%. We further tested the manufacturability of the process by endeavoring to spray onto flexible substrates, only to find that spraying while the substrate was flexed was crucial to achieving champion performance of 7.2% without compromise to open-circuit voltage. Having deposited onto a substrate with one axis of curvature, we then built our CQD solar cells onto a spherical lens substrate having two axes of curvature resulting in a 5% efficient device. These results show that CQDs deposited using our spraying method can be integrated to large-area manufacturing processes and can be used to make solar cells on unconventional shapes.

  20. Nanomanufacturing : nano-structured materials made layer-by-layer.

    SciTech Connect (OSTI)

    Cox, James V.; Cheng, Shengfeng; Grest, Gary Stephen; Tjiptowidjojo, Kristianto; Reedy, Earl David, Jr.; Fan, Hongyou; Schunk, Peter Randall; Chandross, Michael Evan; Roberts, Scott A.

    2011-10-01

    Large-scale, high-throughput production of nano-structured materials (i.e. nanomanufacturing) is a strategic area in manufacturing, with markets projected to exceed $1T by 2015. Nanomanufacturing is still in its infancy; process/product developments are costly and only touch on potential opportunities enabled by growing nanoscience discoveries. The greatest promise for high-volume manufacturing lies in age-old coating and imprinting operations. For materials with tailored nm-scale structure, imprinting/embossing must be achieved at high speeds (roll-to-roll) and/or over large areas (batch operation) with feature sizes less than 100 nm. Dispersion coatings with nanoparticles can also tailor structure through self- or directed-assembly. Layering films structured with these processes have tremendous potential for efficient manufacturing of microelectronics, photovoltaics and other topical nano-structured devices. This project is designed to perform the requisite R and D to bring Sandia's technology base in computational mechanics to bear on this scale-up problem. Project focus is enforced by addressing a promising imprinting process currently being commercialized.

  1. Final Technical Report CONDUCTIVE COATINGS FOR SOLAR CELLS USING CARBON NANOTUBES

    SciTech Connect (OSTI)

    Paul J Glatkowski; Jorma Peltola; Christopher Weeks; Mike Trottier; David Britz

    2007-09-30

    US Department of Energy (DOE) awarded a grant for Eikos Inc. to investigate the feasibility of developing and utilizing Transparent Conducting Coatings (TCCs) based on carbon nanotubes (CNT) for solar cell applications. Conventional solar cells today employ metal oxide based TCCs with both Electrical Resistivity (R) and Optical Transparency (T), commonly referred to as optoelectronic (RT) performance significantly higher than with those possible with CNT based TCCs available today. Transparent metal oxide based coatings are also inherently brittle requiring high temperature in vacuum processing and are thus expensive to manufacture. One such material is indium tin oxide (ITO). Global demand for indium has recently increased rapidly while supply has diminished causing substantial spikes in raw material cost and availability. In contrast, the raw material, carbon, needed for CNT fabrication is abundantly available. Transparent Conducting Coatings based on CNTs can overcome not only cost and availability constraints while also offering the ability to be applied by existing, low cost process technologies under ambient conditions. Processes thus can readily be designed both for rigid and flexible PV technology platforms based on mature spray or dip coatings for silicon based solar cells and continuous roll to roll coating processes for polymer solar applications.

  2. NREL Researchers Demonstrate External Quantum Efficiency Surpassing 100% in a Quantum Dot Solar Cell (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2011-12-01

    A new device that produces and collects multiple electrons per photon could yield inexpensive, high-efficiency photovoltaics. A new device developed through research at the National Renewable Energy Laboratory (NREL) reduces conventional losses in photovoltaic (PV) solar cells, potentially increasing the power conversion efficiency-but not the cost-of the solar cells. Solar cells convert optical energy from the sun into usable electricity; however, almost 50% of the incident energy is lost as heat with present-day technologies. High-efficiency, multi-junction cells reduce this heat loss, but their cost is significantly higher. NREL's new device uses excess energy in solar photons to create extra charges rather than heat. This was achieved using 5-nanometer-diameter quantum dots of lead selenide (PbSe) tightly packed into a film. The researchers chemically treated the film, and then fabricated a device that yielded an external quantum efficiency (number of electrons produced per incident photon) exceeding 100%, a value beyond that of all current solar cells for any incident photon. Quantum dots are known to efficiently generate multiple excitons (a bound electron-hole pair) per absorbed high-energy photon, and this device definitively demonstrates the collection of multiple electrons per photon in a PV cell. The internal quantum efficiency corrects for photons that are not absorbed in the photoactive layer and shows that the PbSe film generates 30% to 40% more electrons in the high-energy spectral region than is possible with a conventional solar cell. While the unoptimized overall power conversion efficiency is still low (less than 5%), the results have important implications for PV because such high quantum efficiency can lead to more electrical current produced than possible using present technologies. Furthermore, this fabrication is also amenable to inexpensive, high-throughput roll-to-roll manufacturing.

  3. Low thermal budget photonic processing of highly conductive Cu interconnects based on CuO nanoinks. Potential for flexible printed electronics

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Rager, Matthew S.; Aytug, Tolga; Veith, Gabriel M.; Joshi, Pooran C.

    2015-12-31

    The developing field of printed electronics nanoparticle based inks such as CuO show great promise as a low-cost alternative to other metal-based counterparts (e.g., silver). In particular, CuO inks significantly eliminate the issue of particle oxidation, before and during the sintering process, that is prevalent in Cu-based formulations. We report here the scalable and low-thermal budget photonic fabrication of Cu interconnects employing a roll-to-roll compatible pulse-thermal-processing (PTP) technique that enables phase reduction and subsequent sintering of inkjet-printed CuO patterns onto flexible polymer templates. Detailed investigations of curing and sintering conditions were performed to understand the impact of PTP system conditionsmore » on the electrical performance of the Cu patterns. Specifically, the impact of energy and power of photonic pulses on print conductivity was systematically studied by varying the following key processing parameters: pulse intensity, duration and sequence. Through optimization of such parameters, highly conductive prints in < 1 s with resistivity values as low as 100 n m has been achieved. We also observed that the introduction of an initial ink-drying step in ambient atmosphere, after the printing and before sintering, leads to significant improvements in mechanical integrity and electrical performance of the printed Cu patterns. Moreover, the viability of CuO reactive inks, coupled with the PTP technology and pre ink-drying protocols, has also been demonstrated for the additive integration of a low-cost Cu temperature sensor onto a flexible polymer substrate.« less

  4. Low thermal budget photonic processing of highly conductive Cu interconnects based on CuO nanoinks. Potential for flexible printed electronics

    SciTech Connect (OSTI)

    Rager, Matthew S.; Aytug, Tolga; Veith, Gabriel M.; Joshi, Pooran C.

    2015-12-31

    The developing field of printed electronics nanoparticle based inks such as CuO show great promise as a low-cost alternative to other metal-based counterparts (e.g., silver). In particular, CuO inks significantly eliminate the issue of particle oxidation, before and during the sintering process, that is prevalent in Cu-based formulations. We report here the scalable and low-thermal budget photonic fabrication of Cu interconnects employing a roll-to-roll compatible pulse-thermal-processing (PTP) technique that enables phase reduction and subsequent sintering of inkjet-printed CuO patterns onto flexible polymer templates. Detailed investigations of curing and sintering conditions were performed to understand the impact of PTP system conditions on the electrical performance of the Cu patterns. Specifically, the impact of energy and power of photonic pulses on print conductivity was systematically studied by varying the following key processing parameters: pulse intensity, duration and sequence. Through optimization of such parameters, highly conductive prints in < 1 s with resistivity values as low as 100 n m has been achieved. We also observed that the introduction of an initial ink-drying step in ambient atmosphere, after the printing and before sintering, leads to significant improvements in mechanical integrity and electrical performance of the printed Cu patterns. Moreover, the viability of CuO reactive inks, coupled with the PTP technology and pre ink-drying protocols, has also been demonstrated for the additive integration of a low-cost Cu temperature sensor onto a flexible polymer substrate.

  5. Jeffrey Neaton | Center for Gas SeparationsRelevant to Clean...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Howe, Joshua D.; Lin, Li-Chiang; Smit, Berend; and Neaton, Jeffrey B. Small Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study...

  6. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Have feedback or suggestions for a way to improve these results? Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition Melillo, Bruno ; Liang, Shuaiyi ...

  7. ALSNews Vol. 320

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." Read more... Contact: This e-mail address is being...

  8. Development of New Absorber Materials to Achieve Organic Photovoltaic Commercial Modules with 15% Efficiency and 20 Years Lifetime: Cooperative Research and Development Final Report, CRADA Number CRD-12-498

    SciTech Connect (OSTI)

    Olson, D.

    2014-08-01

    Under this CRADA the parties will develop intermediates or materials that can be employed as the active layer in dye sensitized solar cells printed polymer systems, or small molecule organic photovoltaics.

  9. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    11.3.1 Print Tuesday, 20 October 2009 09:22 Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous...

  10. CX-009472: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Small Molecule Associative Carbon Dioxide Thickeners for Improved Mobility Control CX(s) Applied: A1, B3.6 Date: 10/15/2012 Location(s): Pennsylvania Offices(s): National Energy Technology Laboratory

  11. ALSNews Vol. 320

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." Read more... ...

  12. Cool Magnetic Molecules

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." ...

  13. Frederic Laquai Seminar: Photocurrent Generation in Low-Bandgap...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Laquai Seminar: Photocurrent Generation in Low-Bandgap Polymer and Small Molecule Organic Solar Cells Apr 18, 2014 | 3:30 PM - 4:30 PM Frederic Laquai Head, Max Planck...

  14. Chemistry & Materials Science

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    greenhouse gas carbon dioxide to small molecules such as formic acid, formaldehyde, and methanol. Read More JiangCummingsCoverLarge.gif Promise for Onion-Like Carbons as...

  15. Organic Light-Emitting Diodes (OLEDs) and Optically-Detected Magnetic Resonance (ODMR) studies on organic materials

    SciTech Connect (OSTI)

    Cai, Min

    2011-11-30

    Organic semiconductors have evolved rapidly over the last decades and currently are considered as the next-generation technology for many applications, such as organic light-emitting diodes (OLEDs) in flat-panel displays (FPDs) and solid state lighting (SSL), and organic solar cells (OSCs) in clean renewable energy. This dissertation focuses mainly on OLEDs. Although the commercialization of the OLED technology in FPDs is growing and appears to be just around the corner for SSL, there are still several key issues that need to be addressed: (1) the cost of OLEDs is very high, largely due to the costly current manufacturing process; (2) the efficiency of OLEDs needs to be improved. This is vital to the success of OLEDs in the FPD and SSL industries; (3) the lifetime of OLEDs, especially blue OLEDs, is the biggest technical challenge. All these issues raise the demand for new organic materials, new device structures, and continued lower-cost fabrication methods. In an attempt to address these issues, we used solution-processing methods to fabricate highly efficient small molecule OLEDs (SMOLEDs); this approach is costeffective in comparison to the more common thermal vacuum evaporation. We also successfully made efficient indium tin oxide (ITO)-free SMOLEDs to further improve the efficiency of the OLEDs. We employed the spin-dependent optically-detected magnetic resonance (ODMR) technique to study the luminescence quenching processes in OLEDs and organic materials in order to understand the intrinsic degradation mechanisms. We also fabricated polymer LEDs (PLEDs) based on a new electron-accepting blue-emitting polymer and studied the effect of molecular weight on the efficiency of PLEDs. All these studies helped us to better understand the underlying relationship between the organic semiconductor materials and the OLEDs performance, and will subsequently assist in further enhancing the efficiency of OLEDs. With strongly improved device performance (in addition to other OLEDs' attributes such as mechanical flexibility and potential low cost), the OLED technology is promising to successfully compete with current technologies, such as LCDs and inorganic LEDs.

  16. Eleventh international symposium on radiopharmaceutical chemistry

    SciTech Connect (OSTI)

    1995-12-31

    This document contains abstracts of papers which were presented at the Eleventh International Symposium on Radiopharmaceutical Chemistry. Sessions included: radiopharmaceuticals for the dopaminergic system, strategies for the production and use of labelled reactive small molecules, radiopharmaceuticals for measuring metabolism, radiopharmaceuticals for the serotonin and sigma receptor systems, labelled probes for molecular biology applications, radiopharmaceuticals for receptor systems, radiopharmaceuticals utilizing coordination chemistry, radiolabelled antibodies, radiolabelling methods for small molecules, analytical techniques in radiopharmaceutical chemistry, and analytical techniques in radiopharmaceutical chemistry.

  17. IMS - MS Data Extractor

    Energy Science and Technology Software Center (OSTI)

    2015-10-20

    An automated drift time extraction and computed associated collision cross section software tool for small molecule analysis with ion mobility spectrometry-mass spectrometry (IMS-MS). The software automatically extracts drift times and computes associated collision cross sections for small molecules analyzed using ion mobility spectrometry-mass spectrometry (IMS-MS) based on a target list of expected ions provided by the user.

  18. Empirical assessment of a prismatic daylight-redirecting window film in a full-scale office testbed

    SciTech Connect (OSTI)

    Thanachareonkit, Anothai; Lee, Eleanor S.; McNeil, Andrew

    2013-08-31

    Daylight redirecting systems with vertical windows have the potential to offset lighting energy use in deep perimeter zones. Microstructured prismatic window films can be manufactured using low-cost, roll-to-roll fabrication methods and adhered to the inside surface of existing windows as a retrofit measure or installed as a replacement insulating glass unit in the clerestory portion of the window wall. A clear film patterned with linear, 50-250 micrometer high, four-sided asymmetrical prisms was fabricated and installed in the south-facing, clerestory low-e, clear glazed windows of a full-scale testbed facility. Views through the film were distorted. The film was evaluated in a sunny climate over a two-year period to gauge daylighting and visual comfort performance. The daylighting aperture was small (window-towall ratio of 0.18) and the lower windows were blocked off to isolate the evaluation to the window film. Workplane illuminance measurements were made in the 4.6 m (15 ft) deep room furnished as a private office. Analysis of discomfort glare was conducted using high dynamic range imaging coupled with the evalglare software tool, which computes the daylight glare probability and other metrics used to evaluate visual discomfort. The window film was found to result in perceptible levels of discomfort glare on clear sunny days from the most conservative view point in the rear of the room looking toward the window. Daylight illuminance levels at the rear of the room were significantly increased above the reference window condition, which was defined as the same glazed clerestory window but with an interior Venetian blind (slat angle set to the cut-off angle), for the equinox to winter solstice period on clear sunny days. For partly cloudy and overcast sky conditions, daylight levels were improved slightly. To reduce glare, the daylighting film was coupled with a diffusing film in an insulating glazing unit. The diffusing film retained the directionality of the redirected light spreading it within a small range of outgoing angles. This solution was found to reduce glare to imperceptible levels while retaining for the most part the illuminance levels achieved solely by the daylighting film.

  19. TRANSPARENT COATINGS FOR SOLAR CELLS RESEARCH

    SciTech Connect (OSTI)

    Glatkowski, P.J.; Landis, D.A.

    2013-04-16

    Todays solar cells are fabricated using metal oxide based transparent conductive coatings (TCC) or metal wires with optoelectronic performance exceeding that currently possible with Carbon Nanotube (CNT) based TCCs. The motivation for replacing current TCC is their inherent brittleness, high deposition cost, and high deposition temperatures; leading to reduced performance on thin substrates. With improved processing, application and characterization techniques Nanofiber and/or CNT based TCCs can overcome these shortcomings while offering the ability to be applied in atmospheric conditions using low cost coating processes At todays level of development, CNT based TCC are nearing commercial use in touch screens, some types of information displays (i.e. electronic paper), and certain military applications. However, the resistivity and transparency requirements for use in current commercial solar cells are more stringent than in many of these applications. Therefore, significant research on fundamental nanotube composition, dispersion and deposition are required to reach the required performance commanded by photovoltaic devices. The objective of this project was to research and develop transparent conductive coatings based on novel nanomaterial composite coatings, which comprise nanotubes, nanofibers, and other nanostructured materials along with binder materials. One objective was to show that these new nanomaterials perform at an electrical resistivity and optical transparency suitable for use in solar cells and other energy-related applications. A second objective was to generate new structures and chemistries with improved resistivity and transparency performance. The materials also included the binders and surface treatments that facilitate the utility of the electrically conductive portion of these composites in solar photovoltaic devices. Performance enhancement venues included: CNT purification and metallic tube separation techniques, chemical doping, CNT patterning and alignment, advances in commercial and research materials and field effect schemes. In addition, Eikos continued to develop improved efficiency coating materials and transfer methods suitable for batch and continuous roll-to-roll fabrication requirements. Finally, Eikos collaborated with NREL and the PV-community at large in fabricating and characterizing Invisicon???® enabled solar cells.

  20. Metathesis depolymerizable surfactants

    DOE Patents [OSTI]

    Jamison, Gregory M.; Wheeler, David R.; Loy, Douglas A.; Simmons, Blake A.; Long, Timothy M.; McElhanon, James R.; Rahimian, Kamyar; Staiger, Chad L.

    2008-04-15

    A class of surfactant molecules whose structure includes regularly spaced unsaturation in the tail group and thus, can be readily decomposed by ring-closing metathesis, and particularly by the action of a transition metal catalyst, to form small molecule products. These small molecules are designed to have increased volatility and/or enhanced solubility as compared to the original surfactant molecule and are thus easily removed by solvent extraction or vacuum extraction at low temperature. By producing easily removable decomposition products, the surfactant molecules become particularly desirable as template structures for preparing meso- and microstructural materials with tailored properties.

  1. Disordered organic electronic materials based on non-benzenoid 1,6-methano[10]annulene rings

    DOE Patents [OSTI]

    Tovar, John D; Streifel, Benjamin C; Peart, Patricia A

    2014-10-07

    Conjugated polymers and small molecules including the nonplanar aromatic 1,6-methano[10]annulene ring structure along with aromatic subunits, such as diketopyrrolopyrrole, and 2,1,3-benzothiadiazole, substituted with alkyl chains in a "Tail In," "Tail Out," or "No Tail" regiochemistry are disclosed.

  2. December 4, 2013 | Center for Gas SeparationsRelevant to Clean Energy

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Technologies | Blandine Jerome December 4, 2013 Previous Next List Jon Witte (Dept. of Chemistry, UC Berkeley) The CO2-benzene Complex: a Case Study for Assessing the Performances of Electronic Structure Approximations for Gas-Ligand Interactions in MOFs Joshua Howe (The Molecular Foundry, LBNL) First Principles Calculations of Small Molecule Binding in MOF-74 Variants

  3. News Item

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    4, 2016 Time: 11:00 am Speaker: Anne Milasincic Andrews, UCLA Title: Chemical Neurotransmission and Functional Nanomaterials Location: 67-3111 Chemla Room Abstract: Numerous small molecules including amino acids, amino acid derivatives, and peptides have been identified as chemical neurotransmitters. Neuronal cells using different neurotransmitters have spatially distinct patterns that translate into highly heterogeneous chemistries in brain extracellular microenvironments. Accordingly,

  4. Optogalvanic intracavity quantitative detector and method for its use

    DOE Patents [OSTI]

    Zalewski, E.F.; Keller, R.A.; Apel, C.T.

    1981-02-25

    The disclosure relates to an optogalvanic intracavity detector and method for its use. Measurement is made of the amount of light absorbed by atoms, small molecules and ions in a laser cavity utilizing laser-produced changes in plasmas containing the same atoms, molecules or ions.

  5. Optogalvanic intracavity quantitative detector and method for its use

    DOE Patents [OSTI]

    Zalewski, E.F.; Keller, R.A.; Apel, C.T.

    1983-09-06

    The disclosure relates to an optogalvanic intracavity detector and method for its use. Measurement is made of the amount of light absorbed by atoms, small molecules and ions in a laser cavity utilizing laser-produced changes in plasmas containing the same atoms, molecules, or ions. 6 figs.

  6. Optogalvanic intracavity quantitative detector and method for its use

    DOE Patents [OSTI]

    Zalewski, Edward F.; Keller, Richard A.; Apel, Charles T.

    1983-01-01

    The disclosure relates to an optogalvanic intracavity detector and method for its use. Measurement is made of the amount of light absorbed by atoms, small molecules and ions in a laser cavity utilizing laser-produced changes in plasmas containing the same atoms, molecules, or ions.

  7. Center for Advanced Solar Photophysics | Members

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    I will start by defining the class of materials of interest, which is solution-processed nanomaterials, including colloidally synthesized and free-standing plasma-fabricated...

  8. Microsoft Word - Yang_seminar_012011.docx

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    8600 High performance organic and inorganic thin film solar cell via solution process Yang Yang Department of Materials Science and Engineering University of California, Los...

  9. Microsoft Word - AspenMEAReport.doc

    Office of Scientific and Technical Information (OSTI)

    ... solution process heat exchanger, hot side Heater Block, ... this column are further condensed in a shell and tube condenser. ... following power streams and heat duties were calculated. ...

  10. Fabrication of Organic-inorganic Perovskites for Highly Efficient...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    solution process-ability at low temperature as well as its extraordinary device performance. ... quality films with the toluene treatment, including high surface coverage, ...

  11. Center for Advanced Solar Photophysics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Solution-processed solar cells The goal of this center ... to boost the efficiency of solar energy conversion through ... light-harvesting and high-efficiency coupling ...

  12. Toward Local Failure Local Recovery (LFLR) Resilience Model Using...

    Office of Scientific and Technical Information (OSTI)

    ... info * Allow linear system solver to crash or end up with wrong solution - Process ... catastrophic situations (e.g. many-node crash) Explore different recovery semantics ...

  13. New Research Projects > Research > The Energy Materials Center...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    - Coates Research Initiative - Abrua Research Initiative - Schlom New Research Projects Transport Dynamics and Carbonation Tolerance in Solution Processable Ionomers: Enabling a...

  14. Increasing the efficiency of organic solar cells by photonic and electrostatic-field enhancements

    SciTech Connect (OSTI)

    Nalwa, Kanwar

    2012-11-03

    Organic photovoltaic (OPV) technology is an attractive solar-electric conversion paradigm due to the promise of low cost roll-to-roll production and amenability to flexible substrates. Power conversion efficiency (PCE) exceeding 7% has recently been achieved. OPV cells suffer from low charge carrier mobilities of polymers, leading to recombination losses, higher series resistances and lower fill-factors. Thus, it is imperative to develop fabrication methodologies that can enable efficient optical absorption in films thinner than optical absorption length. Active layers conformally deposited on light-trapping, microscale textured, grating-type surfaces is one possible approach to achieve this objective. In this study, 40% theoretical increase in photonic absorption over flat OPVs is shown for devices with textured geometry by the simulation results. For verifying this theoretical result and improving the efficiency of OPVs by light trapping, OPVs were fabricated on grating-type textured substrates possessing t pitch and -coat PV active-layer on these textured substrates led to over filling of the valleys and shunts at the crest, which severely affected the performance of the resultant PV devices. Thus, it is established that although the optical design is important for OPV performance but the potential of light trapping can only be effectively tapped if the textures are amenable for realizing a conformal active layer. It is discovered that if the height of the underlying topographical features is reduced to sub-micron regime (e.g. 300 nm) and the pitch is increased to more than a micron (e.g. 2 μm), the textured surface becomes amenable to coating a conformal PV active-layer. The resultant PV cells showed 100% increase in average light absorption near the band edge due to trapping of higher wavelength photons, and 20% improvement in power conversion efficiency as compared with the flat PV cell. Another factor that severely limits the performance of OPVs is recombination of charge carriers. Thus it becomes imperative to understand the effect of processing conditions such as spin coating speed and drying rate on defect density and hence induced carrier recombination mechanism. In this study, It is shown that slow growth (longer drying time) of the active-layer leads to reduction of sub-bandgap traps by an order of magnitude as compared to fast grown active-layer. By coupling the experimental results with simulations, it is demonstrated that at one sun condition, slow grown device has bimolecular recombination as the major loss mechanism while in the fast grown device with high trap density, the trap assisted recombination dominates. It has been estimated that non-radiative recombination accounts nearly 50% of efficiency loss in modern OPVs. Generally, an external bias (electric field) is required to collect all the photogenerated charges and thus prevent their recombination. The motivation is to induce additional electric field in otherwise low mobility conjugated polymer based active layer by incorporating ferroelectric dipoles. This is expected to facilitate singlet exciton dissociation in polymer matrix and impede charge transfer exciton (CTE) recombination at polymer:fullerene interface. For the first time, it is shown that the addition of ferroelectric dipoles to modern bulk heterojunction (BHJ) can significantly improve exciton dissociation, resulting in a ~50% enhancement of overall solar cell efficiency. The devices also exhibit the unique ferroelectric-photovoltaic effect with polarization-controlled power conversion efficiency.

  15. Adaptive Liquid Crystal Windows

    SciTech Connect (OSTI)

    Taheri, Bahman; Bodnar, Volodymyr

    2011-12-31

    Energy consumption by private and commercial sectors in the U.S. has steadily grown over the last decade. The uncertainty in future availability of imported oil, on which the energy consumption relies strongly, resulted in a dramatic increase in the cost of energy. About 20% of this consumption are used to heat and cool houses and commercial buildings. To reduce dependence on the foreign oil and cut down emission of greenhouse gases, it is necessary to eliminate losses and reduce total energy consumption by buildings. To achieve this goal it is necessary to redefine the role of the conventional windows. At a minimum, windows should stop being a source for energy loss. Ideally, windows should become a source of energy, providing net gain to reduce energy used to heat and cool homes. It is possible to have a net energy gain from a window if its light transmission can be dynamically altered, ideally electronically without the need of operator assistance, providing optimal control of the solar gain that varies with season and climate in the U.S. In addition, the window must not require power from the building for operation. Resolution of this problem is a societal challenge and of national interest and will have a broad global impact. For this purpose, the year-round, allclimate window solution to provide an electronically variable solar heat gain coefficient (SHGC) with a wide dynamic range is needed. AlphaMicron, Inc. (AMI) developed and manufactured 1ft 1ft prototype panels for the worlds first auto-adjusting Adaptive Liquid Crystal Windows (ALCWs) that can operate from sunlight without the need for external power source and demonstrate an electronically adjustable SHGC. This novel windows are based on AlphaMicrons patented e-Tint technology, a guesthost liquid crystal system implemented on flexible, optically clear plastic films. This technology is suitable both for OEM and aftermarket (retro-fitting) lamination to new and existing windows. Low level of power consumption by ALCWs allows for on-board power electronics for automatic matching of transmission through windows to varying climate conditions without drawing the power from the power grid. ALCWs are capable of transmitting more sunlight in winters to assist in heating and less sunlight in summers to minimize overheating. As such, they can change the window from being a source of energy loss to a source of energy gain. In addition, the scalable AMIs roll-to-roll process, proved by making 1ft 1ftALCW prototype panels, allows for cost-effective production of large-scale window panels along with capability to change easily their color and shape. In addition to architectural glazing in houses and commercial buildings, ALCWs can be used in other applications where control of sunlight is needed, such as green houses, used by commercial produce growers and botanical gardens, cars, aircrafts, etc.

  16. Interfacial Behavior of Polymers: Using Interfaces to Manipulate Polymers

    SciTech Connect (OSTI)

    Russell, Thomas P.

    2015-02-26

    The self-assembly of block copolymers into arrays of nanoscopic domains with areal densities approaching 10 terbit/in2 offer tremendous promise for the fabrication of ultrahigh density storage devices, batteries and other energy relevant devices. Interfacial interactions play a key role in dictating the orientation and ordering of these self-assembling materials. We have investigated the use of preferential and neutral solvents to overcome interfacial interactions and to rapid accelerate the dynamics of these materials, since the high molecular weight of the polymers significantly slows diffusion processes. Using a tailor-made chamber, we have introduced solvent vapor annealing (SVA) where solvent with a well-defined vapor pressures sells the copolymer film, enabling control over the solvent content in the film and, therefore, the thermodynamics governing the microphase separation of the copolymer, the interactions with the substrate and air interfaces and the dynamics. This tailor-made chamber also allows us to perform in situ grazing incidence x-ray scattering studies where the copolymer films can be characterized on the nanoscopic level over macroscopic distances. The methodologies developed in our laboratories are now used in numerous laboratories world-wide. We have found that arrays of block copolymer microdomains with perfect orientational order can be achieved over macroscopic areas using the SVA processes but the translational order is perturbed during the film drying process. As the copolymer film is swollen, the confinement of the film to the substrate introduces a frustration to the ordering of the microdomains. After equilibrium is achieved, when the swollen films are brought very close to the ordering transition, near perfect ordering is achieved. However, upon removal of the solvent, the confinement of the film to the substrate introduces translational disorder. We have investigated the influence of the rate of solvent removal and have found that most rapid solvent removal process drives the copolymer film to below its glass transition temperature, freezing in the lateral order. We have quantitatively described the ordering and the parameters influencing the disruption of the ordering in these studies. We have also used e-beam lithography to generate shallow trench patterns on planar surface where the topographic patterning provides an additional constraint on the self-assembly of the block copolymer. The pitches of the trenches were varied while the depth and the trench width of patterns were maintained by constant at 89 and 30nm, respectively. Unidirectional PS-b-PEO line patterns over large area on the shallow trench patterns were obtained by solvent vapor annealing. We extended the solvent annealing process to an in-line coating process using a mini-slot die coater developed in our laboratories. This coater uses minimal materials with operating parameters that can mimic actual industrial processing on a roll-to-roll line. Most important, with this mini-slot die coater, it could also characterize the structure of the film using grazing incidence x-ray scattering. Using the fundamental characterization of the ordering of the block copolymers, we could optimize the coating conditions to enhance lateral ordering of block copolymer in a well-defined manner. The structures produced in this process are directly transferable to flexible electronics where the arrays of block copolymer microdomains can be used for the fabrication of nanostructured components. We have also controlled the orientation of BCP microdomains at the air and substrate interfaces by manipulating the interfacial interactions with selective solvents. This has enabled us to generate nanoporous membranes where the size of the pores is dictated by the size of the bloc copolymer microdomains. We have produced robust nanoporous membranes that can tolerate high pressures and have high throughput using thick films of block copolymers. Exceptional size selectivity has been achieved. The membranes are tolerant against acid and base washing and can be prepared over large areas. These membranes are finding applications in a water-purification and separations processes.

  17. Development of low-cost technology for the next generation of high efficiency solar cells composed of earth abundant elements

    SciTech Connect (OSTI)

    Agrawal, Rakesh

    2014-09-28

    The development of renewable, affordable, and environmentally conscious means of generating energy on a global scale represents a grand challenge of our time. Due to the “permanence” of radiation from the sun, solar energy promises to remain a viable and sustainable power source far into the future. Established single-junction photovoltaic technologies achieve high power conversion efficiencies (pce) near 20% but require complicated manufacturing processes that prohibit the marriage of large-scale throughput (e.g. on the GW scale), profitability, and quality control. Our approach to this problem begins with the synthesis of nanocrystals of semiconductor materials comprising earth abundant elements and characterized by material and optoelectronic properties ideal for photovoltaic applications, namely Cu2ZnSn(S,Se)4 (CZTSSe). Once synthesized, such nanocrystals are formulated into an ink, coated onto substrates, and processed into completed solar cells in such a way that enables scale-up to high throughput, roll-to-roll manufacturing processes. This project aimed to address the major limitation to CZTSSe solar cell pce’s – the low open-circuit voltage (Voc) reported throughout literature for devices comprised of this material. Throughout the project significant advancements have been made in fundamental understanding of the CZTSSe material and device limitations associated with this material system. Additionally, notable improvements have been made to our nanocrystal based processing technique to alleviate performance limitations due to the identified device limitations. Notably, (1) significant improvements have been made in reducing intra- and inter-nanoparticle heterogeneity, (2) improvements in device performance have been realized with novel cation substitution in Ge-alloyed CZTGeSSe absorbers, (3) systematic analysis of absorber sintering has been conducted to optimize the selenization process for large grain CZTSSe absorbers, (4) novel electrical characterization analysis techniques have been developed to identify significant limitations to traditional electrical characterization of CZTSSe devices, and (5) the developed electrical analysis techniques have been used to identify the role that band gap and electrostatic potential fluctuations have in limiting device performance for this material system. The device modeling and characterization of CZTSSe undertaken with this project have significant implications for the CZTSSe research community, as the identified limitations due to potential fluctuations are expected to be a performance limitation to high-efficiency CZTSSe devices fabricated from all current processing techniques. Additionally, improvements realized through enhanced absorber processing conditions to minimize nanoparticle and large-grain absorber heterogeneity are suggested to be beneficial processing improvements which should be applied to CZTSSe devices fabricated from all processing techniques. Ultimately, our research has indicated that improved performance for CZTSSe will be achieved through novel absorber processing which minimizes defect formation, elemental losses, secondary phase formation, and compositional uniformity in CZTSSe absorbers; we believe this novel absorber processing can be achieved through nanocrystal based processing of CZTSSe which is an active area of research at the conclusion of this award. While significant fundamental understanding of CZTSSe and the performance limitations associated with this material system, as well as notable improvements in the processing of nanocrystal based CZTSSe absorbers, have been achieved under this project, the limitation of two years of research funding towards our goals prevents further significant advancements directly identified through pce. improvements relative to those reported herein. As the characterization and modeling subtask of this project has been the main driving force for understanding device limitations, the conclusions of this analysis have just recently been applied to the processing of nanocrystal based CZTSSe absorbers -- with notable success. We expect the notable fundamental understanding of device limitations and absorber sintering achieved under this project will lead to significant improvements in device performance for CZTSSe devices in the near future for devices fabricated from a variety of processing techniques

  18. Method of fabricating an optoelectronic device having a bulk heterojunction

    DOE Patents [OSTI]

    Shtein, Max (Ann Arbor, MI); Yang, Fan (Princeton, NJ); Forrest, Stephen R. (Princeton, NJ)

    2008-10-14

    A method of fabricating an optoelectronic device comprises: depositing a first layer having protrusions over a first electrode, in which the first layer comprises a first organic small molecule material; depositing a second layer on the first layer such that the second layer is in physical contact with the first layer; in which the smallest lateral dimension of the protrusions are between 1 to 5 times the exciton diffusion length of the first organic small molecule material; and depositing a second electrode over the second layer to form the optoelectronic device. A method of fabricating an organic optoelectronic device having a bulk heterojunction is also provided and comprises: depositing a first layer with protrusions over an electrode by organic vapor phase deposition; depositing a second layer on the first layer where the interface of the first and second layers forms a bulk heterojunction; and depositing another electrode over the second layer.

  19. VFP Research Projects | The Ames Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Research Projects Ames Lab provides hands-on research opportunities in materials science in the following research areas: Mathematical modeling of the aptamers and its effect on small molecule transport into the cell (Marit Nilsen-Hamilton) Synthesis and Characterization of a Hafnium Derivative of the MOF UiO-66-NH2 and its use in Biomass Related Catalysis (Wenyu Huang) Reliable Nanomanufacturing of Ge-Sn Alloys for Solar Energy Conversion (Javier Vela) Past Programs

  20. 1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Biosecurity and Health Science and technology designed to battle pathogens Read caption + Harshini Mukundan (left) watches as fellow Los Alamos bioscientist Elizabeth Hong- Geller loads a vertical electrophoresis gel, used to separate proteins and small molecules. This technique is useful for developing improved methods to detect pathogens. Overview of Research and Highlights Los Alamos scientists are developing science and technology to improve pathogen detection, create better therapeutics,

  1. Organic Photovoltaics | Center for Energy Efficient Materials

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Organic Photovoltaics As an overarching goal, the CEEM OPV group seeks to understand conjugated polymer and small molecule semiconductor blends that function as the active layer in solar cell devices. The effort brings together a cohesive and mutually complementary set of experts to understand what may appear at first sight to be unrelated phenomena. Indeed, the collective CEEM OPV effort very recently led to the design, processing, structural characterization, theoretical understanding and

  2. Photoexcitation of a Volume Plasmon in Buckyballs

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Photoexcitation of a Volume Plasmon in Buckyballs Print For molecules made from a single element, buckyballs (carbon-60) are very large. They mark the transition from atoms to solids. In atoms and small molecules, the behavior of electrons is accounted individually; in bulk materials, a sea of innumerable electrons can behave en masse, yielding a very different description of electronic structure. Buckyballs perch on the cusp between these states, as evidenced by the discovery in the early 1990s

  3. Photoexcitation of a Volume Plasmon in Buckyballs

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Photoexcitation of a Volume Plasmon in Buckyballs Print For molecules made from a single element, buckyballs (carbon-60) are very large. They mark the transition from atoms to solids. In atoms and small molecules, the behavior of electrons is accounted individually; in bulk materials, a sea of innumerable electrons can behave en masse, yielding a very different description of electronic structure. Buckyballs perch on the cusp between these states, as evidenced by the discovery in the early 1990s

  4. Photoexcitation of a Volume Plasmon in Buckyballs

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Photoexcitation of a Volume Plasmon in Buckyballs Print For molecules made from a single element, buckyballs (carbon-60) are very large. They mark the transition from atoms to solids. In atoms and small molecules, the behavior of electrons is accounted individually; in bulk materials, a sea of innumerable electrons can behave en masse, yielding a very different description of electronic structure. Buckyballs perch on the cusp between these states, as evidenced by the discovery in the early 1990s

  5. Photoexcitation of a Volume Plasmon in Buckyballs

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Photoexcitation of a Volume Plasmon in Buckyballs Photoexcitation of a Volume Plasmon in Buckyballs Print Wednesday, 31 August 2005 00:00 For molecules made from a single element, buckyballs (carbon-60) are very large. They mark the transition from atoms to solids. In atoms and small molecules, the behavior of electrons is accounted individually; in bulk materials, a sea of innumerable electrons can behave en masse, yielding a very different description of electronic structure. Buckyballs perch

  6. Structural analysis of thermostabilizing mutations of cocaine esterase

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect Structural analysis of thermostabilizing mutations of cocaine esterase Citation Details In-Document Search Title: Structural analysis of thermostabilizing mutations of cocaine esterase Cocaine is considered to be the most addictive of all substances of abuse and mediates its effects by inhibiting monoamine transporters, primarily the dopamine transporters. There are currently no small molecules that can be used to combat its toxic and addictive properties,

  7. Bay-annulated indigo (BAI) as an excellent electron accepting building block for high performance organic semiconductors

    DOE Patents [OSTI]

    Liu, Yi; He, Bo; Pun, Andrew

    2015-11-24

    A novel electron acceptor based on bay-annulated indigo (BAI) was synthesized and used for the preparation of a series of high performance donor-acceptor small molecules and polymers. The resulting materials possess low-lying LUMO energy level and small HOMO-LUMO gaps, while their films exhibited high crystallinity upon thermal treatment, commensurate with high field effect mobilities and ambipolar transfer characteristics.

  8. Bay-annulated indigo (BAI) as an excellent electron accepting building block for high performance organic semiconductors

    DOE Patents [OSTI]

    Liu, Yi; He, Bo; Pun, Andrew

    2016-04-19

    A novel electron acceptor based on bay-annulated indigo (BAI) was synthesized and used for the preparation of a series of high performance donor-acceptor small molecules and polymers. The resulting materials possess low-lying LUMO energy level and small HOMO-LUMO gaps, while their films exhibited high crystallinity upon thermal treatment, commensurate with high field effect mobilities and ambipolar transfer characteristics.

  9. Draft genome sequence of the dimorphic yeast Yarrowia lipolytica, strain W29

    SciTech Connect (OSTI)

    Pomraning, Kyle R.; Baker, Scott E.

    2015-11-25

    Here we present the draft genome sequence of the dimorphic ascomycete yeast Yarrowia lipolytica strain W29 (ATCC20460TM). Y. lipolytica is a commonly employed model for industrial production of lipases, small molecules, and more recently for its ability to accumulate lipids. It has also been used to study genome evolution in yeast and filamentous fungi due to its position as an early diverging branch of the subphylum Sacchromycotina.

  10. A New Route to Nano Self-Assembly

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    A New Route to Nano Self-Assembly Print If the promise of nanotechnology is to be fulfilled, nanoparticles will have to be able to make something of themselves. An important advance toward this goal has been achieved by researchers who have found a simple and yet powerfully robust way to induce nanoparticles to assemble themselves into complex arrays. By adding specific types of small molecules to mixtures of nanoparticles and polymers, they were able to direct the self-assembly of the

  11. A New Route to Nano Self-Assembly

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    A New Route to Nano Self-Assembly Print If the promise of nanotechnology is to be fulfilled, nanoparticles will have to be able to make something of themselves. An important advance toward this goal has been achieved by researchers who have found a simple and yet powerfully robust way to induce nanoparticles to assemble themselves into complex arrays. By adding specific types of small molecules to mixtures of nanoparticles and polymers, they were able to direct the self-assembly of the

  12. Factors influencing photocurrent generation in organic bulk heterojunction

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    solar cells: interfacial energetics and blend microstructure | MIT-Harvard Center for Excitonics Factors influencing photocurrent generation in organic bulk heterojunction solar cells: interfacial energetics and blend microstructure April 29, 2009 at 3pm/36-428 Jenny Nelson Department of Physics Imperial College London jenny-nelson_000 abstract: The efficiency of photocurrent generation in conjugated polymer:small molecule blend solar is strongly influenced both by the energy level alignment

  13. A New Route to Nano Self-Assembly

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    A New Route to Nano Self-Assembly Print If the promise of nanotechnology is to be fulfilled, nanoparticles will have to be able to make something of themselves. An important advance toward this goal has been achieved by researchers who have found a simple and yet powerfully robust way to induce nanoparticles to assemble themselves into complex arrays. By adding specific types of small molecules to mixtures of nanoparticles and polymers, they were able to direct the self-assembly of the

  14. A New Route to Nano Self-Assembly

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    A New Route to Nano Self-Assembly Print If the promise of nanotechnology is to be fulfilled, nanoparticles will have to be able to make something of themselves. An important advance toward this goal has been achieved by researchers who have found a simple and yet powerfully robust way to induce nanoparticles to assemble themselves into complex arrays. By adding specific types of small molecules to mixtures of nanoparticles and polymers, they were able to direct the self-assembly of the

  15. Photoexcitation of a Volume Plasmon in Buckyballs

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Photoexcitation of a Volume Plasmon in Buckyballs Print For molecules made from a single element, buckyballs (carbon-60) are very large. They mark the transition from atoms to solids. In atoms and small molecules, the behavior of electrons is accounted individually; in bulk materials, a sea of innumerable electrons can behave en masse, yielding a very different description of electronic structure. Buckyballs perch on the cusp between these states, as evidenced by the discovery in the early 1990s

  16. Photoexcitation of a Volume Plasmon in Buckyballs

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Photoexcitation of a Volume Plasmon in Buckyballs Print For molecules made from a single element, buckyballs (carbon-60) are very large. They mark the transition from atoms to solids. In atoms and small molecules, the behavior of electrons is accounted individually; in bulk materials, a sea of innumerable electrons can behave en masse, yielding a very different description of electronic structure. Buckyballs perch on the cusp between these states, as evidenced by the discovery in the early 1990s

  17. Matrix Infrared Spectroscopic and Computational Investigations of Novel Small Uranium Containing Molecules - Final Technical Report

    SciTech Connect (OSTI)

    Andrews, Lester

    2014-10-17

    Direct reactions of f-element uranium, thorium and lanthanide metal atoms were investigated with small molecules. These metal atoms were generated by laser ablation and mixed with the reagent molecules then condensed with noble gases at 4K. The products were analyzed by absorption of infrared light to measure vibrational frequencies which were confirmed by quantum chemical calculations. We have learned more about the reactivity of uranium atoms with common molecules, which will aid in the develolpment of further applications of uranium.

  18. Reddy, J. S.; Kale, T. S.; Balaji, G.; Chandrasekaran, A.; Thayumanavan, S*

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Reddy, J. S.; Kale, T. S.; Balaji, G.; Chandrasekaran, A.; Thayumanavan, S* Effect of Fluorinated Substituents on Electro- chemical and Charge Transport Properties Reddy, J. S.et al. J. Phys. Chem. Lett. 2011, 2, 648-654. (DOI: 10.1021/jz200126s) Small molecule semiconductors based on cyclopenta-dithiophene (CPD) hole conductors were electronically "tuned" by incorporation of electron withdrawing groups, including fluorinated substituents. Conversion of an otherwise p-type material

  19. Workshop: Synchrotron Applications in Chemical Catalysis | Stanford

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Synchrotron Radiation Lightsource Synchrotron Applications in Chemical Catalysis Tuesday, October 25, 2011 - 8:00am 2011 SSRL/LCLS Annual Users Conference This workshop, part of the 2011 SSRL/LCLS Annual Users Conference, will focus on understanding processes in homogeneous (both biological and small molecule) and heterogeneous catalysis, using synchrotron-based methods. The workshop will cover more traditional applications (using XANES and EXAFS), as well as applications of XES, RIXS and

  20. ALSNews Vol. 320

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    20 Print Cool Magnetic Molecules Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, an international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such

  1. ALSNews Vol. 320

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    20 Print Cool Magnetic Molecules Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, an international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such

  2. Structure of Chinese Herbal-based Medicine Captured by ATP on a Human tRNA

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Synthetase | Stanford Synchrotron Radiation Lightsource Structure of Chinese Herbal-based Medicine Captured by ATP on a Human tRNA Synthetase Thursday, October 31, 2013 For thousands of years the Chinese have been using the Chang Shan herb (Dichroa febrifuga Lour) to treat malaria-induced fevers (1). The active ingredient in the herb was eventually shown to be a small molecule known as febrifugine. A halogenated derivative of febrifugine, called halofuginone (HF), has been tested in clinical

  3. Daniel J. Miller - JCAP

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    daniel j. miller Principal Investigator Email: danieljmiller@lbl.gov Membranes are useful in a wide variety of separations, including water purification and desalination, removal of greenhouse gases from industrial emissions, and prevention of product crossover in electrochemical cells. Dr. Miller is interested in the structure/property relationships that govern the transport of small solutes-including gases, ions, and small-molecule organics-through polymeric membranes. These relationships

  4. Structure of Molecular Thin Films for Organic Electronics | Stanford

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Synchrotron Radiation Lightsource Structure of Molecular Thin Films for Organic Electronics Friday, April 6, 2012 - 1:00pm SSRL Conference Room 137-322 Bert Nickel, Physics Faculty and CeNS, Ludwig-Maximilians-University, München Thin films made out of conjugated small molecules and polymers exhibit very interesting semiconducting properties. While some applications such as light emitting diodes (OLED) are already on the market, other application such as solar cells, integrated circuits,

  5. Subunit Stabilization and Polyethylene Glycolation of Cocaine Esterase

    Office of Scientific and Technical Information (OSTI)

    Improves In Vivo Residence Time (Journal Article) | SciTech Connect Subunit Stabilization and Polyethylene Glycolation of Cocaine Esterase Improves In Vivo Residence Time Citation Details In-Document Search Title: Subunit Stabilization and Polyethylene Glycolation of Cocaine Esterase Improves In Vivo Residence Time No small-molecule therapeutic is available to treat cocaine addiction, but enzyme-based therapy to accelerate cocaine hydrolysis in serum has gained momentum. Bacterial cocaine

  6. Meta-analysis of global metabolomics and proteomics data to link alterations with phenotype

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Patti, Gary J.; Tautenhahn, Ralf; Fonslow, Bryan R.; Cho, Yonghoon; Deutschbauer, Adam; Arkin, Adam; Northen, Trent; Siuzdak, Gary

    2011-01-01

    Global metabolomics has emerged as a powerful tool to interrogate cellular biochemistry at the systems level by tracking alterations in the levels of small molecules. One approach to define cellular dynamics with respect to this dysregulation of small molecules has been to consider metabolic flux as a function of time. While flux measurements have proven effective for model organisms, acquiring multiple time points at appropriate temporal intervals for many sample types (e.g., clinical specimens) is challenging. As an alternative, meta-analysis provides another strategy for delineating metabolic cause and effect perturbations. That is, the combination of untargeted metabolomic data from multiplemore » pairwise comparisons enables the association of specific changes in small molecules with unique phenotypic alterations. We recently developed metabolomic software called metaXCMS to automate these types of higher order comparisons. Here we discuss the potential of metaXCMS for analyzing proteomic datasets and highlight the biological value of combining meta-results from both metabolomic and proteomic analyses. The combined meta-analysis has the potential to facilitate efforts in functional genomics and the identification of metabolic disruptions related to disease pathogenesis.« less

  7. Partition-of-unity finite-element method for large scale quantum...

    Office of Scientific and Technical Information (OSTI)

    real-space methods can in fact be overcome: by building known atomic physics into the solution process using modern partition-of-unity (PU) techniques in finite element analysis. ...

  8. High Efficiency CdTe Ink-Based Solar Cells Using Nanocrystals (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2015-01-01

    This NREL Highlight is being developed for the 2015 February Alliance S&T Board meeting and describes a solution-processable ink to produce high-efficiency solar cells using low temperature and simple processing.

  9. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... All Solution-Processed Lead Halide Perovskite-BiVO 4 Tandem Assembly for Photolytic Solar ... ; Wei, Candong, E-mail: weicando@ipbcams.ac.cn ; Jin, Qi, E-mail: zdsys@vip.sina.com ...

  10. Multi-layer articles and methods of making same

    DOE Patents [OSTI]

    Fritzemeier, Leslie G.; Zhang, Wei; Palm, Walter C.; Rupich, Martin W.

    2005-05-17

    The invention relates to superconductor articles, and compositions and methods for making superconductor articles. The methods can include using a precursor solution having a relatively small concentration of total free acid. The articles can include more than one layer of superconductor material in which at least one layer of superconductor material can be formed by a solution process, such as a solution process involving the use of metalorganic precursors.

  11. 1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Counting small RNA in disease-causing organisms June 17, 2013 Small molecules of RNA (tens to hundreds of nucleotides in length) play a key regulatory role in bacteria. Due to their small size, directly measuring the number of small RNA (sRNA) present in a single bacterium has proven so far to be an impossible task. Standard methods of measuring the number of specific nucleic acid molecules present in a single cell suffer from too much background and false positives when scientists attempt to

  12. Two glass transitions in miscible polymer blends?

    SciTech Connect (OSTI)

    Dudowicz, Jacek; Freed, Karl F.; Douglas, Jack F.

    2014-06-28

    In contrast to mixtures of two small molecule fluids, miscible binary polymer blends often exhibit two structural relaxation times and two glass transition temperatures. Qualitative explanations postulate phenomenological models of local concentration enhancements due to chain connectivity in ideal, fully miscible systems. We develop a quantitative theory that explains qualitative trends in the dynamics of real miscible polymer blends which are never ideal mixtures. The theory is a synthesis of the lattice cluster theory of blend thermodynamics, the generalized entropy theory for glass-formation in polymer materials, and the Kirkwood-Buff theory for concentration fluctuations in binary mixtures.

  13. Method and apparatus for combinatorial chemistry

    DOE Patents [OSTI]

    Foote, Robert S.

    2007-02-20

    A method and apparatus are provided for performing light-directed reactions in spatially addressable channels within a plurality of channels. One aspect of the invention employs photoactivatable reagents in solutions disposed into spatially addressable flow streams to control the parallel synthesis of molecules immobilized within the channels. The reagents may be photoactivated within a subset of channels at the site of immobilized substrate molecules or at a light-addressable site upstream from the substrate molecules. The method and apparatus of the invention find particularly utility in the synthesis of biopolymer arrays, e.g., oligonucleotides, peptides and carbohydrates, and in the combinatorial synthesis of small molecule arrays for drug discovery.

  14. Method and apparatus for combinatorial chemistry

    DOE Patents [OSTI]

    Foote, Robert S.

    2012-06-05

    A method and apparatus are provided for performing light-directed reactions in spatially addressable channels within a plurality of channels. One aspect of the invention employs photoactivatable reagents in solutions disposed into spatially addressable flow streams to control the parallel synthesis of molecules immobilized within the channels. The reagents may be photoactivated within a subset of channels at the site of immobilized substrate molecules or at a light-addressable site upstream from the substrate molecules. The method and apparatus of the invention find particularly utility in the synthesis of biopolymer arrays, e.g., oligonucleotides, peptides and carbohydrates, and in the combinatorial synthesis of small molecule arrays for drug discovery.

  15. Photothermal Superheating of Water with Ion-Implanted Silicon Nanowires

    SciTech Connect (OSTI)

    Roder, Paden B.; Manandhar, Sandeep; Smith, Bennett E.; Zhou, Xuezhe; Shutthanandan, V.; Pauzauskie, Peter J.

    2015-07-21

    Nanoparticle-mediated photothermal (PT) cancer therapy has been a major focus in nanomedicine due to its potential as an effective, non-invasive, and targeted alternative to traditional cancer therapy based on small-molecule pharmaceuticals[1,2]. Gold nanocrystals have been a primary focus of PT research[3], which can be attributed to their size tunability[4], well understood conjugation chemistry[5], and efficient absorption of NIR radiation in the tissue transparency window (800 nm – 1 μm) due to their size-dependent localized surface plasmon resonances[6].

  16. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Bend magnet Energy range 6-17 keV Monochromator Channel-cut Si(111) Flux (1.9 GeV, 400 mA) 1x1011 photons/s/0.01%BW at 10 keV Resolving power (E/ΔE) 1000 Endstations Medium sized hutch with Bruker AXS D8 diffractometer and Oxford Cryosystems Cryostream Plus Detectors Bruker AXS

  17. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Bend magnet Energy range 6-17 keV Monochromator Channel-cut Si(111) Flux (1.9 GeV, 400 mA) 1x1011 photons/s/0.01%BW at 10 keV Resolving power (E/ΔE) 1000 Endstations Medium sized hutch with Bruker AXS D8 diffractometer and Oxford Cryosystems Cryostream Plus Detectors Bruker AXS

  18. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    3.1 Print Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Bend magnet Energy range 6-17 keV Monochromator Channel-cut Si(111) Flux (1.9 GeV, 400 mA) 1x1011 photons/s/0.01%BW at 10 keV Resolving power (E/ΔE) 1000 Endstations Medium sized hutch with Bruker AXS D8 diffractometer and Oxford Cryosystems Cryostream Plus Detectors Bruker

  19. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    3.1 Print Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Bend magnet Energy range 6-17 keV Monochromator Channel-cut Si(111) Flux (1.9 GeV, 400 mA) 1x1011 photons/s/0.01%BW at 10 keV Resolving power (E/ΔE) 1000 Endstations Medium sized hutch with Bruker AXS D8 diffractometer and Oxford Cryosystems Cryostream Plus Detectors Bruker

  20. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Bend magnet Energy range 6-17 keV Monochromator Channel-cut Si(111) Flux (1.9 GeV, 400 mA) 1x1011 photons/s/0.01%BW at 10 keV Resolving power (E/ΔE) 1000 Endstations Medium sized hutch with Bruker AXS D8 diffractometer and Oxford Cryosystems Cryostream Plus Detectors Bruker AXS

  1. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Bend magnet Energy range 6-17 keV Monochromator Channel-cut Si(111) Flux (1.9 GeV, 400 mA) 1x1011 photons/s/0.01%BW at 10 keV Resolving power (E/ΔE) 1000 Endstations Medium sized hutch with Bruker AXS D8 diffractometer and Oxford Cryosystems Cryostream Plus Detectors Bruker AXS

  2. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1.3.1 Beamline 11.3.1 Print Tuesday, 20 October 2009 09:22 Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Bend magnet Energy range 6-17 keV Monochromator Channel-cut Si(111) Flux (1.9 GeV, 400 mA) 1x1011 photons/s/0.01%BW at 10 keV Resolving power (E/ΔE) 1000 Endstations Medium sized hutch with Bruker AXS D8 diffractometer and

  3. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    3.1 Beamline 11.3.1 Print Tuesday, 20 October 2009 09:22 Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Bend magnet Energy range 6-17 keV Monochromator Channel-cut Si(111) Flux (1.9 GeV, 400 mA) 1x1011 photons/s/0.01%BW at 10 keV Resolving power (E/ΔE) 1000 Endstations Medium sized hutch with Bruker AXS D8 diffractometer and Oxford

  4. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Bend magnet Energy range 6-17 keV Monochromator Channel-cut Si(111) Flux (1.9 GeV, 400 mA) 1x1011 photons/s/0.01%BW at 10 keV Resolving power (E/ΔE) 1000 Endstations Medium sized hutch with Bruker AXS D8 diffractometer and Oxford Cryosystems Cryostream Plus Detectors Bruker AXS

  5. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Bend magnet Energy range 6-17 keV Monochromator Channel-cut Si(111) Flux (1.9 GeV, 400 mA) 1x1011 photons/s/0.01%BW at 10 keV Resolving power (E/ΔE) 1000 Endstations Medium sized hutch with Bruker AXS D8 diffractometer and Oxford Cryosystems Cryostream Plus Detectors Bruker AXS

  6. Isomer-sensitive deboronation in reductive aminations of aryl boronic acids

    SciTech Connect (OSTI)

    Jones, Brad Howard; Wheeler, David R.; Wheeler, Jill S.; Miller, Lance Lee; Alam, Todd M.; Spoerke, Erik David

    2015-09-05

    Deboronation is observed during the reductive amination of formylphenylboronic acid (FPBA) to the amine termini and side chains of peptides. This deboronation is sensitive to the isomerism of the boronic acid (BA), with ortho-FPBA yielding complete deboronation in the preparation of an N-terminally-modified dipeptide. The observed behavior is also clearly mediated by the chemical identity of the amine substrate. These results reveal a previously undocumented subtlety of BA functionalization and highlight the importance of thorough spectroscopic characterization in the preparation of peptide and small molecule BAs.

  7. News Item

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    List 3010 INSITU 80+ Reactive Ion Etcher (tool referred to as the RIE by nanofab staff) AAPPTec Apex 396 Peptide Synthesizer AB Sciex TF4800 MALDI-TOF-TOF - Ideal for small molecules and (bio)polymers between 500 and 150,000 Da molecular weights ABM optical contact printer Agilent (Molecular Imaging) PicoPlus Scanning Probe Microscope Agilent 1100 series (ion trap) LC-MS-MS Mass spectrometer Agilent 1100 Series Agilent 1200 nanoHPLC System Agilent 1260 Infinity Agilent analytical HPLC Agilent

  8. A New Route to Nano Self-Assembly

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    A New Route to Nano Self-Assembly A New Route to Nano Self-Assembly Print Wednesday, 24 February 2010 00:00 If the promise of nanotechnology is to be fulfilled, nanoparticles will have to be able to make something of themselves. An important advance toward this goal has been achieved by researchers who have found a simple and yet powerfully robust way to induce nanoparticles to assemble themselves into complex arrays. By adding specific types of small molecules to mixtures of nanoparticles and

  9. Beamline 11.3.1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Print Small-molecule crystallography Beamline 11.3.1 web site Scientific disciplines: Structural chemistry, magnetic materials, microporous materials. GENERAL BEAMLINE INFORMATION Operational Yes Source characteristics Bend magnet Energy range 6-17 keV Monochromator Channel-cut Si(111) Flux (1.9 GeV, 400 mA) 1x1011 photons/s/0.01%BW at 10 keV Resolving power (E/ΔE) 1000 Endstations Medium sized hutch with Bruker AXS D8 diffractometer and Oxford Cryosystems Cryostream Plus Detectors Bruker AXS

  10. Isomer-sensitive deboronation in reductive aminations of aryl boronic acids

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Jones, Brad Howard; Wheeler, David R.; Wheeler, Jill S.; Miller, Lance Lee; Alam, Todd M.; Spoerke, Erik David

    2015-09-05

    Deboronation is observed during the reductive amination of formylphenylboronic acid (FPBA) to the amine termini and side chains of peptides. This deboronation is sensitive to the isomerism of the boronic acid (BA), with ortho-FPBA yielding complete deboronation in the preparation of an N-terminally-modified dipeptide. The observed behavior is also clearly mediated by the chemical identity of the amine substrate. These results reveal a previously undocumented subtlety of BA functionalization and highlight the importance of thorough spectroscopic characterization in the preparation of peptide and small molecule BAs.

  11. 2015 Publications Resulting from the Use of NERSC Resources

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    5 2015 Publications Resulting from the Use of NERSC Resources On their Allocation Year 2016 ERCAP Request Forms Principal Investigators reported 2,078 refereed publications (published or in press) for the preceding 12 months, based on using, at least in part, NERSC resources. Carter Abney Abney, C.W.; Mayes, R. T.; Piechowicz, M.; Lin, Z.; Bryantsev, V.S.; Veith, G.M.; Dai, S.; & Lin, W. "XAFS Investigation of Polyamidoxime-Bound Uranyl Contests the Paradigm from Small Molecule

  12. Tellurium-Containing Conjugated Materials for Solar Cells: From Sulfur to Tellurium

    SciTech Connect (OSTI)

    Park Y. S.; Kale, T.; Wu, Q.; Ocko, B.M.; Black, C.T., Grubbs, R.B.

    2013-04-03

    A series of diketopyrrolopyrrole(DPP)-based small molecules have been synthesized by palladium-catalyzed coupling reactions. Electron-donating moieties (benzothiophene, benzoselenophene, and benzotellurophene) are bridged by an electron-withdrawing DPP unit to generate donor-acceptor-donor (D-A-D) type molecules. We observe red-shifts in absorption spectra of these compounds by varying heteroatoms from sulfur to tellurium. In bulk heterojunction solar cells with [6,6]phenyl-C61-butyric acid methyl ester (PC61BM) as acceptor, we obtain power conversion efficiencies of 2.4% (benzothiophene), 4.1% (benzoselenophene), and 3.0% (benzotellurophene), respectively.

  13. TFB:TPDSi2 interfacial layer usable in organic photovoltaic cells

    DOE Patents [OSTI]

    Marks, Iobin J.; Hains, Alexander W.

    2011-02-15

    The present invention, in one aspect, relates to a solar cell. In one embodiment, the solar cell includes an anode; an active organic layer comprising an electron-donating organic material and an electron-accepting organic material; and an interfacial layer formed between the anode and active organic layer, where the interfacial layer comprises a hole-transporting polymer characterized with a hole-mobility higher than that of the electron-donating organic material in the active organic layer, and a small molecule that has a high hole-mobility and is capable of crosslinking on contact with air.

  14. Spectroscopic and dynamical studies of highly energized small polyatomic molecules

    SciTech Connect (OSTI)

    Field, R.W.; Silbey, R.J.

    1993-12-01

    The authors have initiated a program to perform spectroscopic and dynamic studies of small molecules. Large amplitude motions in excited acetylene were discussed along with plans to record the dispersed fluorescence (DF) and the stimulated emission pumping (SEP) spectra. SEP spectra were reported for the formyl radical. A Fourier transform spectrometer was discussed with respect to its ability to probe the structure of radicals. This instrument is capable of performing studies using various techniques such as magnetic rotation spectroscopy and sub-Doppler sideband-OODR Zeman (SOODRZ) spectroscopy.

  15. VUV studies of molecular photofragmentation dynamics

    SciTech Connect (OSTI)

    White, M.G.

    1993-12-01

    State-resolved, photoion and photoelectron methods are used to study the neutral fragmentation and ionization dynamics of small molecules relevant to atmospheric and combustion chemistry. Photodissociation and ionization are initiated by coherent VUV radiation and the fragmentation dynamics are extracted from measurements of product rovibronic state distributions, kinetic energies and angular distributions. The general aim of these studies is to investigate the multichannel interactions between the electronic and nuclear motions which determine the evolution of the photoexcited {open_quotes}complex{close_quotes} into the observed asymptotic channels.

  16. Kinetic data base for combustion modeling

    SciTech Connect (OSTI)

    Tsang, W.; Herron, J.T.

    1993-12-01

    The aim of this work is to develop a set of evaluated rate constants for use in the simulation of hydrocarbon combustion. The approach has been to begin with the small molecules and then introduce larger species with the various structural elements that can be found in all hydrocarbon fuels and decomposition products. Currently, the data base contains most of the species present in combustion systems with up to four carbon atoms. Thus, practically all the structural grouping found in aliphatic compounds have now been captured. The direction of future work is the addition of aromatic compounds to the data base.

  17. Correlated electron pseudopotentials for 3d-transition metals

    SciTech Connect (OSTI)

    Trail, J. R. Needs, R. J.

    2015-02-14

    A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc ? Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature.

  18. Towards microfluidic reactors for cell-free protein synthesis at the point-of-care

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Timm, Andrea C.; Shankles, Peter G.; Foster, Carmen M.; Doktycz, Mitchel John; Retterer, Scott T.

    2015-12-22

    Cell-free protein synthesis (CFPS) is a powerful technology that allows for optimization of protein production without maintenance of a living system. Integrated within micro- and nano-fluidic architectures, CFPS can be optimized for point-of care use. Here, we describe the development of a microfluidic bioreactor designed to facilitate the production of a single-dose of a therapeutic protein, in a small footprint device at the point-of-care. This new design builds on the use of a long, serpentine channel bioreactor and is enhanced by integrating a nanofabricated membrane to allow exchange of materials between parallel reactor and feeder channels. This engineered membrane facilitatesmore » the exchange of metabolites, energy, and inhibitory species, prolonging the CFPS reaction and increasing protein yield. Membrane permeability can be altered by plasma-enhanced chemical vapor deposition and atomic layer deposition to tune the exchange rate of small molecules. This allows for extended reaction times and improved yields. Further, the reaction product and higher molecular weight components of the transcription/translation machinery in the reactor channel can be retained. As a result, we show that the microscale bioreactor design produces higher protein yields than conventional tube-based batch formats, and that product yields can be dramatically improved by facilitating small molecule exchange within the dual-channel bioreactor.« less

  19. Method of fabricating an optoelectronic device having a bulk heterojunction

    DOE Patents [OSTI]

    Shtein, Max (Princeton, NJ); Yang, Fan (Princeton, NJ); Forrest, Stephen R. (Princeton, NJ)

    2008-09-02

    A method of fabricating an organic optoelectronic device having a bulk heterojunction comprises the steps of: depositing a first layer over a first electrode by organic vapor phase deposition, wherein the first layer comprises a first organic small molecule material; depositing a second layer on the first layer such that the second layer is in physical contact with the first layer, wherein the interface of the second layer on the first layer forms a bulk heterojunction; and depositing a second electrode over the second layer to form the optoelectronic device. In another embodiment, a first layer having protrusions is deposited over the first electrode, wherein the first layer comprises a first organic small molecule material. For example, when the first layer is an electron donor layer, the first electrode is an anode, the second layer is an electron acceptor layer, and the second electrode is a cathode. As a further example, when the first layer is an electron acceptor layer, the first electrode is a cathode, the second layer is an electron donor layer, and the second electrode is an anode.

  20. Towards microfluidic reactors for cell-free protein synthesis at the point-of-care

    SciTech Connect (OSTI)

    Timm, Andrea C.; Shankles, Peter G.; Foster, Carmen M.; Doktycz, Mitchel John; Retterer, Scott T.

    2015-12-22

    Cell-free protein synthesis (CFPS) is a powerful technology that allows for optimization of protein production without maintenance of a living system. Integrated within micro- and nano-fluidic architectures, CFPS can be optimized for point-of care use. Here, we describe the development of a microfluidic bioreactor designed to facilitate the production of a single-dose of a therapeutic protein, in a small footprint device at the point-of-care. This new design builds on the use of a long, serpentine channel bioreactor and is enhanced by integrating a nanofabricated membrane to allow exchange of materials between parallel reactor and feeder channels. This engineered membrane facilitates the exchange of metabolites, energy, and inhibitory species, prolonging the CFPS reaction and increasing protein yield. Membrane permeability can be altered by plasma-enhanced chemical vapor deposition and atomic layer deposition to tune the exchange rate of small molecules. This allows for extended reaction times and improved yields. Further, the reaction product and higher molecular weight components of the transcription/translation machinery in the reactor channel can be retained. As a result, we show that the microscale bioreactor design produces higher protein yields than conventional tube-based batch formats, and that product yields can be dramatically improved by facilitating small molecule exchange within the dual-channel bioreactor.

  1. Mechanism-Based Design of Green Oxidation Catalysts

    SciTech Connect (OSTI)

    Rybak-Akimova, Elena

    2015-03-16

    In modern era of scarce resources, developing chemical processes that can eventually generate useful materials and fuels from readily available, simple, cheap, renewable starting materials is of paramount importance. Small molecules, such as dioxygen, dinitrogen, water, or carbon dioxide, can be viewed as ideal sources of oxygen, nitrogen, or carbon atoms in synthetic applications. Living organisms perfected the art of utilizing small molecules in biosynthesis and in generating energy; photosynthesis, which couples carbohydrate synthesis from carbon dioxide with photocatalytic water splitting, is but one impressive example of possible catalytic processes. Small molecule activation in synthetic systems remains challenging, and current efforts are focused on developing catalytic reactions that can convert small molecules into useful building blocks for generating more complicated organic molecules, including fuels. Modeling nature is attractive in many respects, including the possibility to use non-toxic, earth-abundant metals in catalysis. Specific systems investigated in our work include biomimetic catalytic oxidations with dioxygen, hydrogen peroxide, and related oxygen atom donors. More recently, a new direction was been also pursued in the group, fixation of carbon dioxide with transition metal complexes. Mechanistic understanding of biomimetic metal-catalyzed oxidations is critical for the design of functional models of metalloenzymes, and ultimately for the rational synthesis of useful, selective and efficient oxidation catalysts utilizing dioxygen and hydrogen peroxide as terminal oxidants. All iron oxidases and oxygenases (both mononuclear and dinuclear) utilize metal-centered intermediates as reactive species in selective substrate oxidation. In contrast, free radical pathways (Fenton chemistry) are common for traditional inorganic iron compounds, producing hydroxyl radicals as very active, non-selective oxidants. Recent developments, however, changed this situation. Growing families of synthetic iron complexes that resemble active sites of metalloenzymes produce metal-based intermediates (rather than hydroxyl radicals) in reactions with oxygen donors. These complexes are very promising for selective oxygen and peroxide activation. In order to understand the mechanisms of metal-based small molecule activation, kinetically competent metal-oxygen intermediates must be identified. One of the grand challenges identified by the Department of Energy workshop "Catalysis for Energy" is understanding mechanisms and dynamics of catalyzed reactions. The research summarized herein focuses on detailed characterization of the formation and reactivity of various iron-peroxo- and iron-oxo intermediates that are involved in catalysis. Rates of rapid reactions were studied at low temperatures by a specialized technique termed cryogenic stopped-flow spectrophotometry. These measurements identified reaction conditions which favor the formation of catalytically competent oxidants. Chemical structures of reactive complexes was determined, and new, efficient catalysts for hydrocarbon oxidation were synthesized. Importantly, these catalysts are selective, they promote oxidation of hydrocarbons at a specific site. The catalysts are also efficient and robust, hundreds of cycles of substrate oxidation occur within minutes at room temperature. Furthermore, they enable utilization of environmentally friendly oxidants, such as hydrogen peroxide, which produces water as the only byproduct. Mechanistic insights uncovered the role of various acid-containing additives in catalytic oxidations. Proton delivery to the active catalytic sites facilitated oxidations, similarly to the catalytic pathways in metal-containing enzymes. Under certain conditions, two metals in one complex can act in concert, modeling the reactivity of a bacterial enzyme which converts methane into methanol. In related studies, a family of nickel complexes that react with carbon dioxide at the rates comparable to enzyme carbonic anhydrase, was discovered. Sequestration and che

  2. CX-001035: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Solution Processable Transparent Conductive Hole Injection Electrode for Organic Light Emitting Diode (OLED) Solid State LightingCX(s) Applied: B3.6Date: 03/02/2010Location(s): Sunnyvale, CaliforniaOffice(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory

  3. CX-001036: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Solution Processable Transparent Conductive Hole Injection Electrode for Organic Light Emitting Diode (OLED) Solid State Lighting (Pennsylvania)CX(s) Applied: B3.6Date: 03/02/2010Location(s): Pittsburgh, PennsylvaniaOffice(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory

  4. Synthesis and photovoltaic application of coper (I) sulfide nanocrystals

    SciTech Connect (OSTI)

    Wu, Yue; Wadia, Cyrus; Ma, Wanli; Sadtler, Bryce; Alivisatos, A.Paul

    2008-06-24

    We present the rational synthesis of colloidal copper(I) sulfide nanocrystals and demonstrate their application as an active light absorbing component in combination with CdS nanorods to make a solution-processed solar cell with 1.6percent power conversion efficiency on both conventional glass substrates and flexible plastic substrates with stability over a 4 month testing period.

  5. Semiconducting compounds and devices incorporating same

    DOE Patents [OSTI]

    Marks, Tobin J.; Facchetti, Antonio; Boudreault, Pierre-Luc; Miyauchi, Hiroyuki

    2016-01-19

    Disclosed are molecular and polymeric compounds having desirable properties as semiconducting materials. Such compounds can exhibit desirable electronic properties and possess processing advantages including solution-processability and/or good stability. Organic transistor and photovoltaic devices incorporating the present compounds as the active layer exhibit good device performance.

  6. Osmoregulation in Methanogens (and Other Interesting Organisms)

    SciTech Connect (OSTI)

    Roberts, Mary Fedarko

    2014-12-03

    Our research has been aimed at (i) identifying, (ii) determining mode of regulation, and (iii) understanding how different classes of compatible solutes (also termed osmolytes) affect macromolecular stability in response to osmotic and thermal stress. For solutes we have identified (e.g., di-inositol-1,1-phosphate (DIP)), we used NMR to elucidate biosynthetic pathways and then cloned suspected enzymes in the pathway to explore how they are regulated. Compatible solutes are thought to protect proteins from thermal and osmotic stresses by being excluded from the surface, allowing critical water molecules to interact with the protein. This implies there are no specific binding interactions between osmolytes and proteins. However, we and others have often observed very specific solute effects for proteins that suggest a more direct interaction between solute and protein is likely can occur. Measuring such a weak interaction is extremely difficult. We have developed a solution NMR method, high-resolution field cycling relaxometry, that can measure spin-lattice relaxation rates as a function of magnetic field from 11.7 (the field of a 500 MHz spectrometer) to 0.003 T. The methodology is ideal for nuclei in small molecules with moderately long relaxation times at high fields phosphate groups (31P), enriched carbonyls (13C), or methyl groups (1H). The protein of interest is spin-labeled to introduce a large dipole on it that will dominate the relaxation of nuclei on any small molecules that bind transiently. The key is to measure relaxation below 1-2 T (and extract nuclei-spin label distances in the bound complex) where the small molecule relaxation will be dominated by dipolar mechanisms with a correlation time indicative of the large protein complex. Our explorations of an inositol monophosphatase (the last step in DIP generation) localized four discrete binding sides for the thermoprotectant ?-glutamate. This is a novel approach, and while the work did not fully explain how this solute protected the IMPase from thermal denaturation, it did showcase a new and exciting method to monitor weak binding in biological systems.

  7. MO-G-BRF-07: Anomalously Fast Diffusion of Carbon Nanotubes Carriers in 3D Tissue Model

    SciTech Connect (OSTI)

    Wang, Y; Bahng, J; Kotov, N

    2014-06-15

    Purpose: We aim to investigate and understand diffusion process of carbon nanotubes (CNTs) and other nanoscale particles in tissue and organs. Methods: In this research, we utilized a 3D model tissue of hepatocellular carcinoma (HCC)cultured in inverted colloidal crystal (ICC) scaffolds to compare the diffusivity of CNTs with small molecules such as Rhodamine and FITC in vitro, and further investigated the transportation of CNTs with and without targeting ligand, TGFβ1. The real-time permeation profiles of CNTs in HCC tissue model with high temporal and spatial resolution was demonstrated by using standard confocal microscopy. Quantitative analysis of the diffusion process in 3D was carried out using luminescence intensity in a series of Z-stack images obtained for different time points of the diffusion process after initial addition of CNTs or small molecules to the cell culture and the image data was analyzed by software ImageJ and Mathematica. Results: CNTs display diffusion rate in model tissues substantially faster than small molecules of the similar charge such as FITC, and the diffusion rate of CNTs are significantly enhanced with targeting ligand, TGFβ1. Conclusion: In terms of the advantages of in-vitro model, we were able to have access to measuring the rate of CNT penetration at designed conditions with variable parameters. And the findings by using this model, changed our understanding about advantages of CNTs as nanoscale drug carriers and provides design principles for making new drug carriers for both treatment and diagnostics. Additionally the fast diffusion opens the discussion of the best possible drug carriers to reach deep parts of cancerous tissues, which is often a prerequisite for successful cancer treatment. This work was supported by the Center for Photonic and Multiscale Nanomaterials funded by National Science Foundation Materials Research Science and Engineering Center program DMR 1120923. The work was also partially supported by NSF grant ECS-0601345; EFRI-BSBA 0938019; CBET 0933384; CBET 0932823; CBET 1036672, AFOSR MURI 444286-P061716 and NIH 1R21CA121841-01A2.

  8. CEEM Final Technical Report

    SciTech Connect (OSTI)

    Bowers, John

    2014-11-26

    The mission of the Center for Energy Efficient Materials (CEEM) was to serve the Department of Energy and the nation as a center of excellence dedicated to advancing basic research in nano-structured materials and devices for applications to solar electricity, thermoelectric conversion of waste heat to electricity, and solidstate lighting. The foundation of CEEM was based on the unique capabilities of UCSB and its partner institutions to control, synthesize, characterize, model, and apply materials at the nanoscale for more efficient sustainable energy resources. This unique expertise was a key source of the synergy that unified the research of the Center. Although the Center’s focus was basic research, It’s longer-term objective has been to transfer new materials and devices into the commercial sector where they will have a substantial impact on the nation’s need for efficient sustainable energy resources. As one measure of the impact of the Center, two start-up companies were formed based on its research. In addition, Center participants published a total of 210 archival journal articles, of which 51 were exclusively sponsored by the DOE grant. The work of the Center was structured around four specific tasks: Organic Solar Cells, Solid-State Lighting, Thermoelectrics, and High Efficiency Multi-junction Photovoltaic devices. A brief summary of each follows – detailed descriptions are in Sections 4 & 5 of this report. Research supported through CEEM led to an important shift with respect to the choice of materials used for the fabrication of solution deposited organic solar cells. Solution deposition opens the opportunity to manufacture solar cells via economically-viable high throughput tools, such as roll to roll printing. Prior to CEEM, most organic semiconductors utilized for this purpose involved polymeric materials, which, although they can form thin films reliably, suffer from batch to batch variations due to the statistical nature of the chemical reactions that produce them. In response, the CEEM team developed well-defined molecular semiconductors that produce active layers with very high power conversion efficiencies, in other words they can convert a very high fraction of sunlight into useful electrical power. The fact that the semiconductor is formed from molecular species provides the basis for circumventing the unreliability of polymer counterparts and, as an additional bonus, allows one to attain much grater insight into the structure of the active layer. The latter is particularly important because efficient conversion is the result of a complex arrangement of two semiconductors that need to phase separate in a way akin to oil and water, but with domains that are described by nanoscale dimensions. CEEM was therefore able to provide deep insight into the influence of nanostructure, through the application of structural characterization tools and theoretical methods that describe how electrical charges migrate through the organic layer. Our research in light emitting diode (LED)-based solid state lighting (SSL) was directed at improving efficiency and reducing costs to enable the widespread deployment of economically-viable replacements for inefficient incandescent, halogen, and fluorescent-based lighting. Our specific focus was to advance the fundamental science and technology of light emitting diodes to both understand factors that limit efficiencies and to provide innovative and viable solutions to the current impediments. One of the main challenges we faced is the decrease in efficiency when LEDs are driven harder to increase light output---the so called “droop” effect. It requires large emitting surfaces to reach a desired optical output, and necessitates the use of costly heat sinks, both of which increase the cost. We successfully reduced droop by growing LED crystals having non-conventional orientations. As recognized by the award of the 2014 Nobel prize to the inventors of the nitride LEDs (one of whom was a member of CEEM), LEDs already have a large societal impact in both developed (leading to large energy savings) and developing countries (bringing light where there is no electrical grid). The improvements in efficiency sought after in the CEEM project are key to a further impact of solid state lighting by LEDs with a projected doubling in efficiency by year 2020. Direct generation of electricity from heat has enormous promise for beneficial use of waste heat. But practical power generation directly from heat requires understanding and development of new and improved materials that will be more efficient and rugged than today’s thermoelectric materials. To accomplish this goal CEEM has synthesized five distinct and promising new classes of thermoelectric materials: (a) nanoparticle arrays that are effective in maximizing electric power generation and reducing detrimental loss of heat; (b) nitride and (c) oxide thermal electric materials that are effective at high temperatures where much beneficial heat is available; (d) arrays of silicon nano-wires that integrate thermal electricity generation into silicon-based electronics and materials; and (e) chemically synthesized nanostructured compounds that are cost effective, earth abundant, and environmentally friendly. The further development of these thermoelectric sources of electricity could have revolutionary impact for society in the recovery of waste heat from sources such as power plants and automobile exhaust, where there could be significant associated energy saving. It could even, in the future, provide disruptive alternatives and replacements for today’s internal combustion engines and could enable improved all-electric propulsion by the heat from shipboard nuclear reactors. The High Efficiency Multi-junction Photovoltaics task was a UCSB/NREL collaboration which bonded sub-cells from two different compound semiconductors material systems to make high efficiency multijunction solar cells for concentrating photovoltaic applications thathave substantially higher efficiency than single substrate cells made of elemental semiconductors such as silicon. This task required the development of new cell bonding methods with excellent coupling of both photons and electrons between the sub-cells. To accomplish this, we developed (1) GaInN solar cells with enhanced performance by using quantum-well absorbers and front-surface optical texturing, (2) a hybrid "pillar-array" bond which uses an array of metal pillars for electrical coupling, and (3) a "hybrid moth-eye" optical coating which combines the benefits of nano-imprinted moth-eye coatings and traditional multilayer coatings. The technical effectiveness was assessed by measurement of the photovoltaic efficiency of solar cells made using these techniques; the ultrahigh efficiencies targeted by this work are of compelling economic value for concentrating photovoltaics.

  9. Phosphoglycerate Mutase 1 Coordinates Glycolysis and Biosynthesis to Promote Tumor Growth

    SciTech Connect (OSTI)

    Hitosugi, Taro; Zhou, Lu; Elf, Shannon; Fan, Jun; Kang, Hee-Bum; Seo, Jae Ho; Shan, Changliang; Dai, Qing; Zhang, Liang; Xie, Jianxin; Gu, Ting-Lei; Jin, Peng; Alečković, Masa; LeRoy, Gary; Kang, Yibin; Sudderth, Jessica A.; DeBerardinis, Ralph J.; Luan, Chi-Hao; Chen, Georgia Z.; Muller, Susan; Shin, Dong M.; Owonikoko, Taofeek K.; Lonial, Sagar; Arellano, Martha L.; Khoury, Hanna J.; Khuri, Fadlo R.; Lee, Benjamin H.; Ye, Keqiang; Boggon, Titus J.; Kang, Sumin; He, Chuan; Chen, Jing

    2012-11-12

    It is unclear how cancer cells coordinate glycolysis and biosynthesis to support rapidly growing tumors. We found that the glycolytic enzyme phosphoglycerate mutase 1 (PGAM1), commonly upregulated in human cancers due to loss of TP53, contributes to biosynthesis regulation partially by controlling intracellular levels of its substrate, 3-phosphoglycerate (3-PG), and product, 2-phosphoglycerate (2-PG). 3-PG binds to and inhibits 6-phosphogluconate dehydrogenase in the oxidative pentose phosphate pathway (PPP), while 2-PG activates 3-phosphoglycerate dehydrogenase to provide feedback control of 3-PG levels. Inhibition of PGAM1 by shRNA or a small molecule inhibitor PGMI-004A results in increased 3-PG and decreased 2-PG levels in cancer cells, leading to significantly decreased glycolysis, PPP flux and biosynthesis, as well as attenuated cell proliferation and tumor growth.

  10. Crystallization of lysozyme with (R)-, (S)- and (RS)-2-methyl-2,4-pentanediol

    SciTech Connect (OSTI)

    Stauber, Mark; Jakoncic, Jean; Berger, Jacob; Karp, Jerome M.; Axelbaum, Ariel; Sastow, Dahniel; Buldyrev, Sergey V.; Hrnjez, Bruce J.; Asherie, Neer

    2015-03-01

    Chiral control of crystallization has ample precedent in the small-molecule world, but relatively little is known about the role of chirality in protein crystallization. In this study, lysozyme was crystallized in the presence of the chiral additive 2-methyl-2,4-pentanediol (MPD) separately using the R and S enantiomers as well as with a racemic RS mixture. Crystals grown with (R)-MPD had the most order and produced the highest resolution protein structures. This result is consistent with the observation that in the crystals grown with (R)-MPD and (RS)-MPD the crystal contacts are made by (R)-MPD, demonstrating that there is preferential interaction between lysozyme and this enantiomer. These findings suggest that chiral interactions are important in protein crystallization.

  11. Time-Resolved SAXS/WAXS Study of the Phase Behavior and Microstructural Evolution of Drug/PEG Solid Dispersions

    SciTech Connect (OSTI)

    Zhu, Qing; Harris, Michael T.; Taylor, Lynne S.

    2013-03-07

    Simultaneous small-angle X-ray scattering/wide-angle X-ray scattering (SAXS/WAXS) was employed to elucidate the physical state and location of various small molecule drugs blended with polyethylene glycol (PEG), as well as the time dependent microstructural evolution of the systems. Samples were prepared by comelting physical mixtures of the drug and PEG, followed by solidification at 25 C. The model drugs selected encompassed a wide variety of physicochemical properties in terms of crystallization tendency and potential for interaction with PEG. It was observed that compounds which crystallized rapidly and had weak interactions with PEG tended to be excluded from the interlamellar region of the PEG matrix. In contrast, drugs which had favorable interactions with PEG were incorporated into the interlamellar regions of the polymer up until the point at which the drug crystallized whereby phase separation occurred. These factors are likely to impact the effectiveness of drug/PEG systems as drug delivery systems.

  12. Imaging of Lipids and Metabolites Using Nanospray Desorption Electrospray Ionization Mass Spectrometry

    SciTech Connect (OSTI)

    Lanekoff, Ingela; Laskin, Julia

    2015-01-17

    In recent years, mass spectroscopy imaging (MSI) has emerged as a foundational technique in metabolomics and drug screening providing deeper understanding of complex mechanistic pathways within biochemical systems and biological organisms. We have been invited to contribute a chapter to a new Springer series volume, entitled Mass Spectrometry Imaging of Small Molecules. The volume is planned for the highly successful lab protocol series Methods in Molecular Biology, published by Humana Press, USA. The volume is aimed to equip readers with step-by-step mass spectrometric imaging protocols and bring rapidly maturing methods of MS imaging to life science researchers. The chapter will provide a detailed protocol of ambient MSI by use of nanospray desorption electrospray ionization.

  13. Activity-Based Protein Profiling of Microbes

    SciTech Connect (OSTI)

    Sadler, Natalie C.; Wright, Aaron T.

    2015-02-01

    Activity-Based Protein Profiling (ABPP) in conjunction with multimodal characterization techniques has yielded impactful findings in microbiology, particularly in pathogen, bioenergy, drug discovery, and environmental research. Using small molecule chemical probes that react irreversibly with specific proteins or protein families in complex systems has provided insights in enzyme functions in central metabolic pathways, drug-protein interactions, and regulatory protein redox, for systems ranging from photoautotrophic cyanobacteria to mycobacteria, and combining live cell or cell extract ABPP with proteomics, molecular biology, modeling, and other techniques has greatly expanded our understanding of these systems. New opportunities for application of ABPP to microbial systems include: enhancing protein annotation, characterizing protein activities in myriad environments, and reveal signal transduction and regulatory mechanisms in microbial systems.

  14. Research Performance Progress Report

    SciTech Connect (OSTI)

    Theopold, Klaus H.

    2015-11-30

    The focus of this project was catalysis by ‘proton coupled electron transfer’ (PCET) to metal bound fragments derived from the most abundant small molecules (i. e. O2 and N2). There are many important chemical challenges that are tied to this fundamental reaction type. Among these are: metal catalyzed oxidations of organic molecules utilizing O2 as the oxidant; reduction of O2 to water close to the thermodynamic potential – in other words, the cathode of any fuel cell based on reactions with O 2; transfer of reduced nitrogen species to organic substrates; fixation of nitrogen at modest temperatures and pressures. Any one of these problems has obvious implications for the generation and/or utilization of energy on a large scale.

  15. Aggresome-like structure induced by isothiocyanates is novel proteasome-dependent degradation machinery

    SciTech Connect (OSTI)

    Mi, Lixin; Gan, Nanqin; Chung, Fung-Lung

    2009-10-16

    Unwanted or misfolded proteins are either refolded by chaperones or degraded by the ubiquitin-proteasome system (UPS). When UPS is impaired, misfolded proteins form aggregates, which are transported along microtubules by motor protein dynein towards the juxta-nuclear microtubule-organizing center to form aggresome, a single cellular garbage disposal complex. Because aggresome formation results from proteasome failure, aggresome components are degraded through the autophagy/lysosome pathway. Here we report that small molecule isothiocyanates (ITCs) can induce formation of aggresome-like structure (ALS) through covalent modification of cytoplasmic {alpha}- and {beta}-tubulin. The formation of ALS is related to neither proteasome inhibition nor oxidative stress. ITC-induced ALS is a proteasome-dependent assembly for emergent removal of misfolded proteins, suggesting that the cell may have a previously unknown strategy to cope with misfolded proteins.

  16. Porous Vycor membranes modified by chemical vapor deposition of boron nitride for gas separation

    SciTech Connect (OSTI)

    Levy, R.A.; Ravindranath, C.; Krasnoperov, L.N.; Opyrchal, J.; Ramos, E.S.

    1997-01-01

    This study focuses on the characterization of porous Vycor membranes modified by chemical vapor deposition of boron nitride (B-N-C-H) for gas separation. The B-N-C-H films were deposited on mesoporous Vycor tubes using triethylamine borane complex and ammonia as precursors. The effects of deposition temperature and reactant flow geometry on permselectivity of membranes with respect to various permeant gases were investigated. High selectivities (up to 50,000) were achieved between small molecules (He, H{sub 2}) and large molecules (N{sub 2}, Ar, C{sub 6}H{sub 5}CH{sub 3}). The measured activation energies for the He and H{sub 2} permeability are 9.5 kcal/mol and 12 kcal/mol, respectively. The membranes synthesized at lower temperatures and lower ammonia flow rates showed good mechanical and chemical stability.

  17. Origin of Entropy Convergence in Hydrophobic Hydration and Protein Folding

    SciTech Connect (OSTI)

    Garde, S.; Hummer, G.; Garcia, A.E.; Paulaitis, M.E.; Pratt, L.R. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)] [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); [Center for Molecular and Engineering Thermodynamics, Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716 (United States); [Department of Chemical Engineering, Johns Hopkins University, Baltimore, Maryland 21218 (United States)

    1996-12-01

    An information theory model of hydrophobic effects is used to construct a molecular explanation why hydrophobic solvation entropies of protein unfolding measured by high sensitivity calorimetry converge to zero at a common convergence temperature. The entropy convergence follows directly from the weak temperature dependence of occupancy fluctuations {l_angle}{delta}{ital n}{sup 2}{r_angle} for molecular-scale volumes in water. The macroscopic expression of the contrasting entropic behavior of water relative to common organic solvents is the {ital relative} temperature insensitivity of the water isothermal compressibility compared to hydrocarbon liquids. The information theory model used provides a quantitative description of small molecule hydration and, in addition, predicts that the value of the entropy at convergence is slightly {ital negative}. Interpretations of entropic contributions to protein folding should account for this result. {copyright} {ital 1996 The American Physical Society.}

  18. Main chain acid-degradable polymers for the delivery of bioactive materials

    DOE Patents [OSTI]

    Frechet, Jean M. J.; Standley, Stephany M.; Jain, Rachna; Lee, Cameron C.

    2012-03-20

    Novel main chain acid degradable polymer backbones and drug delivery systems comprised of materials capable of delivering bioactive materials to cells for use as vaccines or other therapeutic agents are described. The polymers are synthesized using monomers that contain acid-degradable linkages cleavable under mild acidic conditions. The main chain of the resulting polymers readily degrade into many small molecules at low pH, but remain relatively stable and intact at physiological pH. The new materials have the common characteristic of being able to degrade by acid hydrolysis under conditions commonly found within the endosomal or lysosomal compartments of cells thereby releasing their payload within the cell. The materials can also be used for the delivery of therapeutics to the acidic regions of tumors and other sites of inflammation.

  19. Density-functional errors in ionization potential with increasing system size

    SciTech Connect (OSTI)

    Whittleton, Sarah R.; Sosa Vazquez, Xochitl A.; Isborn, Christine M.; Johnson, Erin R.

    2015-05-14

    This work investigates the effects of molecular size on the accuracy of density-functional ionization potentials for a set of 28 hydrocarbons, including series of alkanes, alkenes, and oligoacenes. As the system size increases, delocalization error introduces a systematic underestimation of the ionization potential, which is rationalized by considering the fractional-charge behavior of the electronic energies. The computation of the ionization potential with many density-functional approximations is not size-extensive due to excessive delocalization of the incipient positive charge. While inclusion of exact exchange reduces the observed errors, system-specific tuning of long-range corrected functionals does not generally improve accuracy. These results emphasize that good performance of a functional for small molecules is not necessarily transferable to larger systems.

  20. Ligand-gated Diffusion Across the Bacterial Outer Membrane

    SciTech Connect (OSTI)

    B Lepore; M Indic; H Pham; E Hearn; D Patel; B van den Berg

    2011-12-31

    Ligand-gated channels, in which a substrate transport pathway is formed as a result of the binding of a small-molecule chemical messenger, constitute a diverse class of membrane proteins with important functions in prokaryotic and eukaryotic organisms. Despite their widespread nature, no ligand-gated channels have yet been found within the outer membrane (OM) of Gram-negative bacteria. Here we show, using in vivo transport assays, intrinsic tryptophan fluorescence and X-ray crystallography, that high-affinity (submicromolar) substrate binding to the OM long-chain fatty acid transporter FadL from Escherichia coli causes conformational changes in the N terminus that open up a channel for substrate diffusion. The OM long-chain fatty acid transporter FadL from E. coli is a unique paradigm for OM diffusion-driven transport, in which ligand gating within a {beta}-barrel membrane protein is a prerequisite for channel formation.

  1. Metal-silicane: Stability and properties

    SciTech Connect (OSTI)

    Yang, Huan-Cheng; Wang, Jing, E-mail: jwang@hebtu.edu.cn [Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024 (China); Liu, Ying [Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024 (China); National Key Laboratory for Materials Simulation and Design, Beijing 100083 (China)

    2014-08-28

    The decoration of silicane using 16 different metal adatoms and the adsorption of small molecules are studied using first-principles calculations. Of the 16 metal adatoms, Li, Na, K, Ca, In, and Sc show a larger binding energy with silicane than their corresponding cohesive energy in the bulk, which suggests they can form 2D layers on the surface of silicane. The band analysis indicates that decoration with metal atoms can effectively tailor the electronic properties of silicane. The adsorption for hydrogen and carbon monoxide on Li-silicane system demonstrates that each Li atom can adsorb a maximum of five H{sub 2} or four CO molecules with the average adsorption energy of 0.18 and 0.23 eV/atom, respectively. The calculated results suggest that metal-silicane systems can provide more information for applications as hydrogen-storage or environment-protection materials.

  2. Highly efficient organic multi-junction solar cells with a thiophene based donor material

    SciTech Connect (OSTI)

    Meerheim, Rico Krner, Christian; Leo, Karl

    2014-08-11

    The efficiency of organic solar cells can be increased by serial stacked subcells even upon using the same absorber material. For the multi-junction devices presented here, we use the small molecule donor material DCV5T-Me. The subcell currents were matched by optical transfer matrix simulation, allowing an efficiency increase from 8.3% for a single junction up to 9.7% for a triple junction cell. The external quantum efficiency of the subcells, measured under appropriate light bias illumination, is spectrally shifted due to the microcavity of the complete stack, resulting in a broadband response and an increased cell current. The increase of the power conversion efficiency upon device stacking is even stronger for large area cells due to higher influence of the resistance of the indium tin oxide anode, emphasizing the advantage of multi-junction devices for large-area applications.

  3. Organic photosensitive cells grown on rough electrode with nano-scale morphology control

    DOE Patents [OSTI]

    Yang, Fan; Forrest, Stephen R.

    2011-06-07

    An optoelectronic device and a method for fabricating the optoelectronic device includes a first electrode disposed on a substrate, an exposed surface of the first electrode having a root mean square roughness of at least 30 nm and a height variation of at least 200 nm, the first electrode being transparent. A conformal layer of a first organic semiconductor material is deposited onto the first electrode by organic vapor phase deposition, the first organic semiconductor material being a small molecule material. A layer of a second organic semiconductor material is deposited over the conformal layer. At least some of the layer of the second organic semiconductor material directly contacts the conformal layer. A second electrode is deposited over the layer of the second organic semiconductor material. The first organic semiconductor material is of a donor-type or an acceptor-type relative to the second organic semiconductor material, which is of the other material type.

  4. 2013 INORGANIC REACTION MECHANISMS GORDON RESEARCH CONFERENCE (MARCH 3-8, 2013 - HOTEL GALVEZ, GALVESTON TX)

    SciTech Connect (OSTI)

    Abu-Omar, Mahdi M.

    2012-12-08

    The 2013 Gordon Conference on Inorganic Reaction Mechanisms will present cutting-edge research on the molecular aspects of inorganic reactions involving elements from throughout the periodic table and state-of-the art techniques that are used in the elucidation of reaction mechanisms. The Conference will feature a wide range of topics, such as homogeneous and heterogeneous catalysis, metallobiochemistry, electron-transfer in energy reactions, polymerization, nitrogen fixation, green chemistry, oxidation, solar conversion, alkane functionalization, organotransition metal chemistry, and computational chemistry. The talks will cover themes of current interest including energy, materials, and bioinorganic chemistry. Sections cover: Electron-Transfer in Energy Reactions; Catalytic Polymerization and Oxidation Chemistry; Kinetics and Spectroscopy of Heterogeneous Catalysts; Metal-Organic Chemistry and its Application in Synthesis; Green Energy Conversion;Organometallic Chemistry and Activation of Small Molecules; Advances in Kinetics Modeling and Green Chemistry; Metals in Biology and Disease; Frontiers in Catalytic Bond Activation and Cleavage.

  5. Crystallization of lysozyme with (R)-, (S)- and (RS)-2-methyl-2,4-pentanediol

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Stauber, Mark; Jakoncic, Jean; Berger, Jacob; Karp, Jerome M.; Axelbaum, Ariel; Sastow, Dahniel; Buldyrev, Sergey V.; Hrnjez, Bruce J.; Asherie, Neer

    2015-03-01

    Chiral control of crystallization has ample precedent in the small-molecule world, but relatively little is known about the role of chirality in protein crystallization. In this study, lysozyme was crystallized in the presence of the chiral additive 2-methyl-2,4-pentanediol (MPD) separately using the R and S enantiomers as well as with a racemic RS mixture. Crystals grown with (R)-MPD had the most order and produced the highest resolution protein structures. This result is consistent with the observation that in the crystals grown with (R)-MPD and (RS)-MPD the crystal contacts are made by (R)-MPD, demonstrating that there is preferential interaction between lysozymemore » and this enantiomer. These findings suggest that chiral interactions are important in protein crystallization.« less

  6. Multi-channel medical imaging system

    DOE Patents [OSTI]

    Frangioni, John V

    2013-12-31

    A medical imaging system provides simultaneous rendering of visible light and fluorescent images. The system may employ dyes in a small-molecule form that remain in the subject's blood stream for several minutes, allowing real-time imaging of the subject's circulatory system superimposed upon a conventional, visible light image of the subject. The system may provide an excitation light source to excite the fluorescent substance and a visible light source for general illumination within the same optical guide used to capture images. The system may be configured for use in open surgical procedures by providing an operating area that is closed to ambient light. The systems described herein provide two or more diagnostic imaging channels for capture of multiple, concurrent diagnostic images and may be used where a visible light image may be usefully supplemented by two or more images that are independently marked for functional interest.

  7. Multi-channel medical imaging system

    DOE Patents [OSTI]

    Frangioni, John V.

    2016-05-03

    A medical imaging system provides simultaneous rendering of visible light and fluorescent images. The system may employ dyes in a small-molecule form that remain in a subject's blood stream for several minutes, allowing real-time imaging of the subject's circulatory system superimposed upon a conventional, visible light image of the subject. The system may provide an excitation light source to excite the fluorescent substance and a visible light source for general illumination within the same optical guide used to capture images. The system may be configured for use in open surgical procedures by providing an operating area that is closed to ambient light. The systems described herein provide two or more diagnostic imaging channels for capture of multiple, concurrent diagnostic images and may be used where a visible light image may be usefully supplemented by two or more images that are independently marked for functional interest.

  8. Organic Based Nanocomposite Solar Cells: Cooperative Research and Development Final Report, CRADA Number CRD-04-145

    SciTech Connect (OSTI)

    Olson, D.

    2013-01-01

    This CRADA will focus on the development of organic-based solar cells. Key interfacial issues in these cells will be investigated. In this rapidly emerging technology, it is increasingly clear that cell architecture will need to be at the nanoscale and the interfacial issues between organic elements (small molecule and polymer), transparent conducting oxides, and contact metallizations are critical. Thus this work will focus on the development of high surface area and nanostructured nanocarpets of inorganic oxides, the development of appropriate surface binding/acceptor molecules for the inorganic/organic interface, and the development of next-generation organic materials. Work will be performed in all three areas jointly at NREL and Konarka (with their partner in the third area of the University of Delaware). Results should be more rapid progress toward cheap large-area photovoltaic cells.

  9. Strategies for Probing Nanometer-Scale Electrocatalysts: From Single Particles to Catalyst-Membrane Architectures

    SciTech Connect (OSTI)

    Korzeniewski, Carol

    2014-01-20

    The project primary objectives are to prepare and elucidate the promoting properties of materials that possess high activity for the conversion of hydrogen and related small molecules (water, oxygen, carbon monoxide and methanol) in polymer electrolyte fuel cells. One area of research has focused on the study of catalyst materials. Protocols were developed for probing the structure and benchmarking the activity of Pt and Pt bimetallic nanometer-scale catalyst against Pt single crystal electrode standards. A second area has targeted fuel cell membrane and the advancement of simple methods mainly based on vibrational spectroscopy that can be applied broadly in the study of membrane structure and transport properties. Infrared and Raman methods combined with least-squares data modeling were applied to investigate and assist the design of robust, proton conductive membranes, which resist reactant crossover.

  10. Binding-induced folding of prokaryotic ubiquitin-like protein on the mycobacterium proteasomal ATPase targets substrates for degradation

    SciTech Connect (OSTI)

    Wang, T.; Li, H.; Darwin, K. H.

    2010-11-01

    Mycobacterium tuberculosis uses a proteasome system that is analogous to the eukaryotic ubiquitin-proteasome pathway and is required for pathogenesis. However, the bacterial analog of ubiquitin, prokaryotic ubiquitin-like protein (Pup), is an intrinsically disordered protein that bears little sequence or structural resemblance to the highly structured ubiquitin. Thus, it was unknown how pupylated proteins were recruited to the proteasome. Here, we show that the Mycobacterium proteasomal ATPase (Mpa) has three pairs of tentacle-like coiled coils that recognize Pup. Mpa bound unstructured Pup through hydrophobic interactions and a network of hydrogen bonds, leading to the formation of an {alpha}-helix in Pup. Our work describes a binding-induced folding recognition mechanism in the Pup-proteasome system that differs mechanistically from substrate recognition in the ubiquitin-proteasome system. This key difference between the prokaryotic and eukaryotic systems could be exploited for the development of a small molecule-based treatment for tuberculosis.

  11. Binding-induced Folding of Prokaryotic Ubiquitin-like Protein on the Mycobacterium Proteasomal ATPase Targets Substrates for Degradation

    SciTech Connect (OSTI)

    T Wang; K Heran Darwin; H Li

    2011-12-31

    Mycobacterium tuberculosis uses a proteasome system that is analogous to the eukaryotic ubiquitin-proteasome pathway and is required for pathogenesis. However, the bacterial analog of ubiquitin, prokaryotic ubiquitin-like protein (Pup), is an intrinsically disordered protein that bears little sequence or structural resemblance to the highly structured ubiquitin. Thus, it was unknown how pupylated proteins were recruited to the proteasome. Here, we show that the Mycobacterium proteasomal ATPase (Mpa) has three pairs of tentacle-like coiled coils that recognize Pup. Mpa bound unstructured Pup through hydrophobic interactions and a network of hydrogen bonds, leading to the formation of an {alpha}-helix in Pup. Our work describes a binding-induced folding recognition mechanism in the Pup-proteasome system that differs mechanistically from substrate recognition in the ubiquitin-proteasome system. This key difference between the prokaryotic and eukaryotic systems could be exploited for the development of a small molecule-based treatment for tuberculosis.

  12. Solvent Immersion Imprint Lithography

    SciTech Connect (OSTI)

    Vasdekis, Andreas E.; Wilkins, Michael J.; Grate, Jay W.; Kelly, Ryan T.; Konopka, Allan; Xantheas, Sotiris S.; Chang, M. T.

    2014-06-21

    The mechanism of polymer disolution was explored for polymer microsystem prototyping, including microfluidics and optofluidics. Polymer films are immersed in a solvent, imprinted and finally brought into contact with a non-modified surface to permanently bond. The underlying polymer-solvent interactions were experimentally and theoretically investigated, and enabled rapid polymer microsystem prototyping. During imprinting, small molecule integration in the molded surfaces was feasible, a principle applied to oxygen sensing. Polystyrene (PS) was employed for microbiological studies at extreme environmental conditions. The thermophile anaerobe Clostridium Thermocellum was grown in PS pore-scale micromodels, revealing a double mean generation lifetime than under ideal culture conditions. Microsystem prototyping through directed polymer dissolution is simple and accessible, while simultaneous patterning, bonding, and surface/volume functionalization are possible in less than one minute.

  13. Modeling optical properties of silicon clusters by first principles: From a few atoms to large nanocrystals

    SciTech Connect (OSTI)

    Nurbawono, Argo; Liu, Shuanglong; Zhang, Chun

    2015-04-21

    Time dependent density functional tight binding (TDDFTB) method is implemented with sparse matrix techniques and improved parallelization algorithms. The method is employed to calculate the optical properties of various Si nanocrystals (NCs). The calculated light absorption spectra of small Si NCs from TDDFTB were found to be comparable with many body perturbation methods utilizing planewave basis sets. For large Si NCs (more than a thousand atoms) that are beyond the reach of conventional approaches, the TDDFTB method is able to produce reasonable results that are consistent with prior experiments. We also employed the method to study the effects of surface chemistry on the optical properties of large Si NCs. We learned that the optical properties of Si NCs can be manipulated with small molecule passivations such as methyl, hydroxyl, amino, and fluorine. In general, the shifts and profiles in the absorption spectra can be tuned with suitably chosen passivants.

  14. Hierarchical mesoporous/microporous carbon with graphitized frameworks for high-performance lithium-ion batteries

    SciTech Connect (OSTI)

    Lv, Yingying; Fang, Yin; Qian, Xufang; Tu, Bo [Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Laboratory of Advanced Materials, Fudan University, Shanghai 200433 (China); Wu, Zhangxiong [Department of Chemical Engineering, Monash University, Clayton, VIC 3800 (Australia); Asiri, Abdullah M. [Chemistry Department and The Center of Excellence for Advanced Materials Research, King Abdulaziz University, P.O. Box 80203, Jeddah 21589 (Saudi Arabia); Zhao, Dongyuan, E-mail: dyzhao@fudan.edu.cn [Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Laboratory of Advanced Materials, Fudan University, Shanghai 200433 (China); Department of Chemical Engineering, Monash University, Clayton, VIC 3800 (Australia)

    2014-11-01

    A hierarchical meso-/micro-porous graphitized carbon with uniform mesopores and ordered micropores, graphitized frameworks, and extra-high surface area of ?2200 m{sup 2}/g, was successfully synthesized through a simple one-step chemical vapor deposition process. The commercial mesoporous zeolite Y was utilized as a meso-/ micro-porous template, and the small-molecule methane was employed as a carbon precursor. The as-prepared hierarchical meso-/micro-porous carbons have homogeneously distributed mesopores as a host for electrolyte, which facilitate Li{sup +} ions transport to the large-area micropores, resulting a high reversible lithium ion storage of 1000 mA h/g and a high columbic efficiency of 65% at the first cycle.

  15. Insulin-Like Growth Factor-Type 1 Receptor Inhibitor NVP-AEW541 Enhances Radiosensitivity of PTEN Wild-Type but Not PTEN-Deficient Human Prostate Cancer Cells

    SciTech Connect (OSTI)

    Isebaert, Sofie F.; Swinnen, Johannes V.; McBride, William H.; Haustermans, Karin M.

    2011-09-01

    Purpose: During the past decade, many clinical trials with both monoclonal antibodies and small molecules that target the insulin-like growth factor-type 1 receptor (IGF-1R) have been launched. Despite the important role of IGF-1R signaling in radioresistance, studies of such agents in combination with radiotherapy are lagging behind. Therefore, the aim of this study was to investigate the effect of the small molecule IGF-1R kinase inhibitor NVP-AEW541 on the intrinsic radioresistance of prostate cancer cells. Methods and Materials: The effect of NVP-AEW541 on cell proliferation, cell viability, IGF-1R signaling, radiosensitivity, cell cycle distribution, and double strand break repair was determined in three human prostate cancer cell lines (PC3, DU145, 22Rv1). Moreover, the importance of the PTEN pathway status was explored by means of transfection experiments with constitutively active Akt or inactive kinase-dead Akt. Results: NVP-AEW541 inhibited cell proliferation and decreased cell viability in a time-and dose-dependent manner in all three cell lines. Radiosensitization was observed in the PTEN wild-type cell lines DU145 and 22Rv1 but not in the PTEN-deficient PC3 cell line. NVP-AEW541-induced radiosensitization coincided with downregulation of phospho-Akt levels and high levels of residual double strand breaks. The importance of PTEN status in the radiosensitization effect was confirmed by transfection experiments with constitutively active Akt or inactive kinase-dead Akt. Conclusions: NVP-AEW541 enhances the effect of ionizing radiation in PTEN wild-type, but not in PTEN-deficient, prostate cancer cells. Proper patient selection based on the PTEN status of the tumor will be critical to the achievement of optimal results in clinical trials in which the combination of radiotherapy and this IGF-1R inhibitor is being explored.

  16. Seed Project - Coates > New Research Projects > Research > The Energy

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Materials Center at Cornell New Research Projects In This Section Seed Project - Coates Research Initiative - Abruña Research Initiative - Schlom Transport Dynamics and Carbonation Tolerance in Solution Processable Ionomers: Enabling a Viable Alkaline Anion Exchange Membrane Fuel Cell PI Team members include: Geoffrey Coates and Héctor Abruña. A major advantage of alkaline fuel cells, relative to acidic fuel cells, is their enhanced reaction kinetics for both oxygen reduction and fuel

  17. Low-temperature fabrication of efficient wide-bandgap organolead trihalide perovskite solar cells

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bi, Cheng; Yuan, Yongbo; Fang, Yanjun; Huang, Jinsong

    2014-11-25

    A mixed halide perovskite solar cell with a 1.72 eV bandgap is developed by incorporating Br into perovskite through a low-temperature solution process. A high efficiency of 13.1% is achieved by carefully tuning the thickness, morphology, and surface passivation of the perovskite layers. Furthermore, the fabrication techniques and conditions are compatible with future perovskite/Si tandem cell studies.

  18. Elucidating the Complex Recombination Kinetics in Organic-Inorganic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Trihalide Perovskites* | MIT-Harvard Center for Excitonics Elucidating the Complex Recombination Kinetics in Organic-Inorganic Trihalide Perovskites* December 8, 2015 at 4:30pm/36-428 Dane de Quilettes University of Washington deQuilettes-2 Solution processed semiconductors are often plagued by performance limiting defects, surprisingly organometal trihalide perovskites (e.g. CH3NH3PbI3) have exhibited excellent photovoltaic power conversion efficiencies comparable to meticulously refined

  19. Publications | Center for Energy Efficient Materials

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Publications Zhang, Y., Bahk, J.-H., Lee, J., Birkel, C. S., Snedaker, M. L., Liu, D., Zeng, H., Moskovits, M., Shakouri, A. and Stucky, G. D. (2014), HOT CARRIER FILTERING IN SOLUTION PROCESSED HETEROSTRUCTURES: A PARADIGM FOR IMPROVING THERMOELECTRIC EFFICIENCY. Adv. Mater., 26: 2755-2761. [10.1002/adma.201304419] Huang, Ye; Wen, Wen; Mukherjee, Subhrangsu; Ade, Harald; Kramer, Edward J.; and Bazan, Guillermo C. High-Molecular-Weight Insulating Polymers Can Improve the Performance of Molecular

  20. Ultra-high Charge Carrier Mobility in an Organic Semiconductor by Vertical

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Chain Alignment | Stanford Synchrotron Radiation Lightsource Ultra-high Charge Carrier Mobility in an Organic Semiconductor by Vertical Chain Alignment Thursday, March 31, 2016 The control of the electronic and optical properties of conjugated polymer thin films is of great interest for building more efficient solution processed organic electronic devices, e.g. photovoltaic (OPV) and light emitting (OLED) devices. The crystallinity and the chain orientation in the polymer film has been shown

  1. Metal Halide Surface Treatment of Quantum Dots - Energy Innovation Portal

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Advanced Materials Advanced Materials Find More Like This Return to Search Metal Halide Surface Treatment of Quantum Dots National Renewable Energy Laboratory Contact NREL About This Technology Technology Marketing Summary Quantum dot (QD) solids are a solution-processed, composite thin film semiconductor system that is being developed for optoelectronics (display technology, solid state lighting, next generation photovoltaics, photodetector application, etc.). For photovoltaics, in addition to

  2. High Efficiency CdTe Ink-Based Solar Cells Using Nanocrystals (Fact Sheet), NREL Highlights in Science, NREL (National Renewable Energy Laboratory)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    NREL researchers create a solution-processable "ink" to produce high-efficiency solar cells using low temperature and simple processing. Colloidal nanocrystals (NCs) provide a route toward simplified manufacturing of electronic devices compared to vacuum-based technology. Scientists from the National Renewable Energy Laboratory (NREL) collaborated with researchers at the University of Chicago on the colloidal synthesis of 5-10-nm crystals by using the solution as an ink to form large

  3. Microsoft Word - P3HT_verticalchain bh

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    March 2016 Ultra-high Charge Carrier Mobility in an Organic Semiconductor by Vertical Chain Alignment The control of the electronic and optical properties of conjugated polymer thin films is of great interest for building more efficient solution processed organic electronic devices, e.g. photovoltaic (OPV) and light emitting (OLED) devices. The crystallinity and the chain orientation in the polymer film has been shown to strongly influence both optical and electronic properties, with a faster

  4. For Stimul-Responsive Polymers with Enhanced Efficiency in Reservoir Recovery Processes

    SciTech Connect (OSTI)

    Charles McCormick; Roger Hester

    2003-02-28

    Acrylamide-based hydrophobically modified (HM) polybetaines containing N-butylphenylacrylamide (BPAM) and varying amounts of either sulfobetaine (3-(2-acrylamido-2-methylpropanedimethylammonio)-1-propanesulfonate, AMPDAPS) or carboxybetaine (4-(2-acrylamido-2-methylpropyldimethylammonio) butanoate, AMPDAB) comonomers were synthesized via micellar copolymerization. The terpolymers were characterized via {sup 13}C NMR and UV spectroscopies, classical and dynamic light scattering, and potentiometric titration. The response of aqueous polymer solutions to various external stimuli, including changes in solution pH, electrolyte concentration, and the addition of small molecule surfactants, was investigated using surface tension and rheological measurements. Low charge density terpolymers were found to show greater viscosity enhancement upon the addition of surfactant compared to the high charge density terpolymers. The addition of sodium dodecyl sulfate (SDS) produced the largest maximum in solution viscosity, while N-dodecyl-N,N,N-trimethylammonium bromide (DTAB), N-dodecyl-N,N-dimethylammonio-1-propanesulfonate (SB3-12), and Triton X-100 tended to show reduced viscosity enhancement. In most cases, the high charge density carboxybetaine terpolymer exhibited diminished solution viscosities upon surfactant addition. In our last report, we discussed solution thermodynamic theory that described changes in polymer coil conformation as a function of solution temperature and polymer molecular weight. These polymers contained no ionic charges. In this report, we expand polymer solution theory to account for the electrostatic interactions present in solutions of charged polymers. Polymers with ionic charges are referred to as polyions or polyelectrolytes.

  5. A mutation in the mitochondrial protein UQCRB promotes angiogenesis through the generation of mitochondrial reactive oxygen species

    SciTech Connect (OSTI)

    Chang, Junghwa; Jung, Hye Jin; Jeong, Seung Hun; Kim, Hyoung Kyu; Han, Jin; Kwon, Ho Jeong

    2014-12-12

    Highlights: • We constructed mitochondrial protein UQCRB mutant stable cell lines on the basis of a human case report. • These mutant cell lines exhibit pro-angiogenic activity with enhanced VEGF expression. • Proliferation of mutant cell lines was regulated by UQCRB inhibitors. • UQCRB may have a functional role in angiogenesis. - Abstract: Ubiquinol-cytochrome c reductase binding protein (UQCRB) is one of the subunits of mitochondrial complex III and is a target protein of the natural anti-angiogenic small molecule terpestacin. Previously, the biological role of UQCRB was thought to be limited to the maintenance of complex III. However, the identification and validation of UQCRB as a target protein of terpestacin enabled the role of UQCRB in oxygen sensing and angiogenesis to be elucidated. To explore the biological role of this protein further, UQCRB mutant stable cell lines were generated on the basis of a human case report. We demonstrated that these cell lines exhibited glycolytic and pro-angiogenic activities via mitochondrial reactive oxygen species (mROS)-mediated HIF1 signal transduction. Furthermore, a morphological abnormality in mitochondria was detected in UQCRB mutant stable cell lines. In addition, the proliferative effect of the UQCRB mutants was significantly regulated by the UQCRB inhibitors terpestacin and A1938. Collectively, these results provide a molecular basis for UQCRB-related biological processes and reveal potential key roles of UQCRB in angiogenesis and mitochondria-mediated metabolic disorders.

  6. Comparison and analysis of zinc and cobalt-based systems as catalytic entities for the hydration of carbon dioxide

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Lau, E. Y.; Wong, S. E.; Baker, S. E.; Bearinger, J. P.; Koziol, L.; Valdez, C. A.; Satcher, J. H.; Aines, R. D.; Lightstone, F. C.

    2013-06-20

    In nature, the zinc metalloenzyme carbonic anhydrase II (CAII) efficiently catalyzes the conversion of carbon dioxide (CO 2) to bicarbonate under physiological conditions. Efforts have been directed towards the development of small molecule mimetics that can facilitate this process and thus have a beneficial environmental impact, but these efforts have met very limited success. Herein, we undertook quantum mechanical calculations of four mimetics, 1,5,9-triazacyclododedacane, 1,4,7,10-tetraazacyclododedacane, tris(4,5-dimethyl-2-imidazolyl)phosphine, and tris(2-benzimidazolylmethyl)amine, in their complexed form either with the Zn 2+ or the Co 2+ ion and studied their reaction coordinate for CO 2 hydration. These calculations demonstrated that the ability of the complexmore » to maintain a tetrahedral geometry and bind bicarbonate in a unidentate manner were vital for the hydration reaction to proceed favorably. Moreover, these calculations show that the catalytic activity of the examined zinc complexes was insensitive to coordination states for zinc, while coordination states above four were found to have an unfavorable effect on product release for the cobalt counterparts.« less

  7. Design Molecular Recognition Materials for Chiral Sensors, Separtations and Catalytic Materials

    SciTech Connect (OSTI)

    Jia, S.; Nenoff, T.M.; Provencio, P.; Qiu, Y.; Shelnutt, J.A.; Thoma, S.G.; Zhang, J.

    1998-11-01

    The goal is the development of materials that are highly sensitive and selective for chid chemicals and biochemical (such as insecticides, herbicides, proteins, and nerve agents) to be used as sensors, catalysts and separations membranes. Molecular modeling methods are being used to tailor chiral molecular recognition sites with high affinity and selectivity for specified agents. The work focuses on both silicate and non-silicate materials modified with chirally-pure fictional groups for the catalysis or separations of enantiomerically-pure molecules. Surfactant and quaternary amine templating is being used to synthesize porous frameworks, containing mesopores of 30 to 100 angstroms. Computer molecukw modeling methods are being used in the design of these materials, especially in the chid surface- modi~ing agents. Molecular modeling is also being used to predict the catalytic and separations selectivities of the modified mesoporous materials. The ability to design and synthesize tailored asymmetric molecular recognition sites for sensor coatings allows a broader range of chemicals to be sensed with the desired high sensitivity and selectivity. Initial experiments target the selective sensing of small molecule gases and non-toxic model neural compounds. Further efforts will address designing sensors that greatly extend the variety of resolvable chemical species and forming a predictive, model-based method for developing advanced sensors.

  8. On the role of chemical reactions in initiating ultraviolet laser ablation in poly(methyl methacrylate)

    SciTech Connect (OSTI)

    Prasad, Manish; Conforti, Patrick F.; Garrison, Barbara J.

    2007-05-15

    The role of chemical reactions is investigated versus the thermal and mechanical processes occurring in a polymer substrate during irradiation by a laser pulse and subsequent ablation. Molecular dynamics simulations with an embedded Monte Carlo based reaction scheme were used to study ultraviolet ablation of poly(methyl methacrylate) at 157 nm. We discuss the onset of ablation, the mechanisms leading to ablation, and the role of stress relaxation of the polymer matrix during ablation. Laser induced heating and chemical decomposition of the polymer substrate are considered as ablation pathways. It is shown that heating the substrate can set off ablation via mechanical failure of the material only for very short laser pulses. For longer pulses, the mechanism of ejection is thermally driven limited by the critical number of bonds broken in the substrate. Alternatively, if the photon energy goes towards direct bond breaking, it initiates chemical reactions, polymer unzipping, and formation of gaseous products, leading to a nearly complete decomposition of the top layers of substrates. The ejection of small molecules has a hollowing out effect on the weakly connected substrates which can lead to lift-off of larger chunks. Excessive pressure buildup upon the creation of gaseous molecules does not lead to enhanced yield. The larger clusters are thermally ejected, and an entrainment of larger polymer fragments in gaseous molecules is not observed.

  9. Storing Hydrogen

    SciTech Connect (OSTI)

    Kim, Hyun Jeong; Karkamkar, Abhijeet J.; Autrey, Thomas; Chupas, Peter; Proffen, Thomas E.

    2010-05-31

    Researchers have been studying mesoporous materials for almost two decades with a view to using them as hosts for small molecules and scaffolds for molding organic compounds into new hybrid materials and nanoparticles. Their use as potential storage systems for large quantities of hydrogen has also been mooted. Such systems that might hold large quantities of hydrogen safely and in a very compact volume would have enormous potential for powering fuel cell vehicles, for instance. A sponge-like form of silicon dioxide, the stuff of sand particles and computer chips, can soak up and store other compounds including hydrogen. Studies carried out at the XOR/BESSRC 11-ID-B beamline at the APS have revealed that the nanoscopic properties of the hydrogenrich compound ammonia borane help it store hydrogen more efficiently than usual. The material may have potential for addressing the storage issues associated with a future hydrogen economy. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  10. Recent developments with metalloprotease inhibitor class of drug candidates for Botulinum neurotoxins

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Kumar, Gyanendra; Swaminathan, Subramanyam

    2015-03-01

    Botulinum Neurotoxins are the most poisonous of all toxins with lethal dose in nanogram quantities. They are also potential biological warfare and bioterrorism agents due to their high toxicity and ease of preparation. On the other hand BoNTs are also being increasingly used for therapeutic and cosmetic purposes, and with that the chances of accidental overdose are increasing. And despite the potential damage they could cause to human health, there are no post-intoxication drugs available so far. But progress is being made in this direction. The crystal structures in native form and bound with substrate peptides have been determined, andmore » these are enabling structure-based drug discovery possible. High throughput assays have also been designed to speed up the screening progress. Substrate-based and small molecule inhibitors have been identified. But turning high affinity inhibitors into clinically viable drug candidates has remained a challenge. We discuss here the latest developments and the future challenges in drug discovery for Botulinum neurotoxins.« less

  11. Crystal Structures of SlyA Protein, a Master Virulence Regulator of Salmonella, in Free and DNA-bound States

    SciTech Connect (OSTI)

    Dolan, Kyle T.; Duguid, Erica M.; He, Chuan

    2011-11-17

    SlyA is a master virulence regulator that controls the transcription of numerous genes in Salmonella enterica. We present here crystal structures of SlyA by itself and bound to a high-affinity DNA operator sequence in the slyA gene. SlyA interacts with DNA through direct recognition of a guanine base by Arg-65, as well as interactions between conserved Arg-86 and the minor groove and a large network of non-base-specific contacts with the sugar phosphate backbone. Our structures, together with an unpublished structure of SlyA bound to the small molecule effector salicylate (Protein Data Bank code 3DEU), reveal that, unlike many other MarR family proteins, SlyA dissociates from DNA without large conformational changes when bound to this effector. We propose that SlyA and other MarR global regulators rely more on indirect readout of DNA sequence to exert control over many genes, in contrast to proteins (such as OhrR) that recognize a single operator.

  12. High Throughput Ambient Mass Spectrometric Approach to Species Identification and Classification from Chemical Fingerprint Signatures

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Musah, Rabi A.; Espinoza, Edgard O.; Cody, Robert B.; Lesiak, Ashton D.; Christensen, Earl D.; Moore, Hannah E.; Maleknia, Simin; Drijhout, Falko P.

    2015-07-09

    A high throughput method for species identification and classification through chemometric processing of direct analysis in real time (DART) mass spectrometry-derived fingerprint signatures has been developed. The method entails introduction of samples to the open air space between the DART ion source and the mass spectrometer inlet, with the entire observed mass spectral fingerprint subjected to unsupervised hierarchical clustering processing. Moreover, a range of both polar and non-polar chemotypes are instantaneously detected. The result is identification and species level classification based on the entire DART-MS spectrum. In this paper, we illustrate how the method can be used to: (1) distinguishmore » between endangered woods regulated by the Convention for the International Trade of Endangered Flora and Fauna (CITES) treaty; (2) assess the origin and by extension the properties of biodiesel feedstocks; (3) determine insect species from analysis of puparial casings; (4) distinguish between psychoactive plants products; and (5) differentiate between Eucalyptus species. An advantage of the hierarchical clustering approach to processing of the DART-MS derived fingerprint is that it shows both similarities and differences between species based on their chemotypes. Furthermore, full knowledge of the identities of the constituents contained within the small molecule profile of analyzed samples is not required.« less

  13. Crystal structure of the FLT3 kinase domain bound to the inhibitor quizartinib (AC220)

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Zorn, Julie A.; Wang, Qi; Fujimura, Eric; Barros, Tiago; Kuriyan, John; Boggon, Titus J.

    2015-04-02

    More than 30% of acute myeloid leukemia (AML) patients possess activating mutations in the receptor tyrosine kinase FMS-like tyrosine kinase 3 or FLT3. A small-molecule inhibitor of FLT3 (known as quizartinib or AC220) that is currently in clinical trials appears promising for the treatment of AML. Here, we report the co-crystal structure of the kinase domain of FLT3 in complex with quizartinib. FLT3 with quizartinib bound adopts an “Abl-like” inactive conformation with the activation loop stabilized in the “DFG-out” orientation and folded back onto the kinase domain. This conformation is similar to that observed for the uncomplexed intracellular domain ofmore » FLT3 as well as for related receptor tyrosine kinases, except for a localized induced fit in the activation loop. The co-crystal structure reveals the interactions between quizartinib and the active site of FLT3 that are key for achieving its high potency against both wild-type FLT3 as well as a FLT3 variant observed in many AML patients. This co-complex further provides a structural rationale for quizartinib-resistance mutations.« less

  14. Organic light-emitting devices using spin-dependent processes

    DOE Patents [OSTI]

    Vardeny, Z. Valy; Wohlgenannt, Markus

    2010-03-23

    The maximum luminous efficiency of organic light-emitting materials is increased through spin-dependent processing. The technique is applicable to all electro-luminescent processes in which light is produced by singlet exciton decay, and all devices which use such effects, including LEDs, super-radiant devices, amplified stimulated emission devices, lasers, other optical microcavity devices, electrically pumped optical amplifiers, and phosphorescence (Ph) based light emitting devices. In preferred embodiments, the emissive material is doped with an impurity, or otherwise modified, to increase the spin-lattice relaxation rate (i.e., decrease the spin-lattice time), and hence raise the efficiency of the device. The material may be a polymer, oligomer, small molecule, single crystal, molecular crystal, or fullerene. The impurity is preferably a magnetic or paramagnetic substance. The invention is applicable to IR, UV, and other electromagnetic radiation generation and is thus not limited to the visible region of the spectrum. The methods of the invention may also be combined with other techniques used to improve device performance.

  15. A charge carrier transport model for donor-acceptor blend layers

    SciTech Connect (OSTI)

    Fischer, Janine Widmer, Johannes; Koerner, Christian; Vandewal, Koen; Leo, Karl; Kleemann, Hans; Tress, Wolfgang; Riede, Moritz

    2015-01-28

    Highly efficient organic solar cells typically comprise donor-acceptor blend layers facilitating effective splitting of excitons. However, the charge carrier mobility in the blends can be substantially smaller than in neat materials, hampering the device performance. Currently, available mobility models do not describe the transport in blend layers entirely. Here, we investigate hole transport in a model blend system consisting of the small molecule donor zinc phthalocyanine (ZnPc) and the acceptor fullerene C{sub 60} in different mixing ratios. The blend layer is sandwiched between p-doped organic injection layers, which prevent minority charge carrier injection and enable exploiting diffusion currents for the characterization of exponential tail states from a thickness variation of the blend layer using numerical drift-diffusion simulations. Trap-assisted recombination must be considered to correctly model the conductivity behavior of the devices, which are influenced by local electron currents in the active layer, even though the active layer is sandwiched in between p-doped contacts. We find that the density of deep tail states is largest in the devices with 1:1 mixing ratio (E{sub t}?=?0.14?eV, N{sub t}?=?1.2??10{sup 18?}cm{sup ?3}) directing towards lattice disorder as the transport limiting process. A combined field and charge carrier density dependent mobility model are developed for this blend layer.

  16. Hydrolysis of biomass material

    DOE Patents [OSTI]

    Schmidt, Andrew J.; Orth, Rick J.; Franz, James A.; Alnajjar, Mikhail

    2004-02-17

    A method for selective hydrolysis of the hemicellulose component of a biomass material. The selective hydrolysis produces water-soluble small molecules, particularly monosaccharides. One embodiment includes solubilizing at least a portion of the hemicellulose and subsequently hydrolyzing the solubilized hemicellulose to produce at least one monosaccharide. A second embodiment includes solubilizing at least a portion of the hemicellulose and subsequently enzymatically hydrolyzing the solubilized hemicellulose to produce at least one monosaccharide. A third embodiment includes solubilizing at least a portion of the hemicellulose by heating the biomass material to greater than 110.degree. C. resulting in an aqueous portion that includes the solubilized hemicellulose and a water insoluble solids portion and subsequently separating the aqueous portion from the water insoluble solids portion. A fourth embodiment is a method for making a composition that includes cellulose, at least one protein and less than about 30 weight % hemicellulose, the method including solubilizing at least a portion of hemicellulose present in a biomass material that also includes cellulose and at least one protein and subsequently separating the solubilized hemicellulose from the cellulose and at least one protein.

  17. Binding of the Respiratory Chain Inhibitor Antimycin to theMitochondrial bc1 Complex: A New Crystal Structure Reveals an AlteredIntramolecular Hydrogen-Bonding Pattern

    SciTech Connect (OSTI)

    Huang, Li-shar; Cobessi, David; Tung, Eric Y.; Berry, Edward A.

    2005-05-10

    Antimycin A (antimycin), one of the first known and most potent inhibitors of the mitochondrial respiratory chain, binds to the quinone reduction site of the cytochrome bc1 complex.Structure-activity-relationship studies have shown that the N-formylamino-salicyl-amide group is responsible for most of the binding specificity, and suggested that a low pKa for the phenolic OH group and an intramolecular H-bond between that OH and the carbonyl O of the salicylamide linkage are important. Two previous X-ray structures of antimycin bound to vertebrate bc1 complex gave conflicting results. A new structure reported here of the bovine mitochondrial bc1 complex at 2.28Angstrom resolution with antimycin bound, allows us for the first time to reliably describe the binding of antimycin and shows that the intramolecular hydrogen bond described in solution and in the small-molecule structure is replaced by one involving the NH rather than carbonyl O of the amide linkage, with rotation of the amide group relative to the aromatic ring. The phenolic OH and formylamino N form H-bonds with conserved Asp228 of cyt b, and the formylamino O H-bonds via a water molecule to Lys227. A strong density the right size and shape for a diatomic molecule is found between the other side of the dilactone ring and the alpha-A helix.

  18. Organic Light-Emitting Devices (OLEDS) and Their Optically Detected Magnetic Resonance (ODMR)

    SciTech Connect (OSTI)

    Gang Li

    2003-12-12

    Organic Light-Emitting Devices (OLEDs), both small molecular and polymeric have been studied extensively since the first efficient small molecule OLED was reported by Tang and VanSlyke in 1987. Burroughes' report on conjugated polymer-based OLEDs led to another track in OLED development. These developments have resulted in full color, highly efficient (up to {approx} 20% external efficiency 60 lm/W power efficiency for green emitters), and highly bright (> 140,000 Cd/m{sup 2} DC, {approx}2,000,000 Cd/m{sup 2} AC), stable (>40,000 hr at 5 mA/cm{sup 2}) devices. OLEDs are Lambertian emitters, which intrinsically eliminates the view angle problem of liquid crystal displays (LCDs). Thus OLEDs are beginning to compete with the current dominant LCDs in information display. Numerous companies are now active in this field, including large companies such as Pioneer, Toyota, Estman Kodak, Philipps, DuPont, Samsung, Sony, Toshiba, and Osram, and small companies like Cambridge Display Technology (CDT), Universal Display Corporation (UDC), and eMagin. The first small molecular display for vehicular stereos was introduced in 1998, and polymer OLED displays have begun to appear in commercial products. Although displays are the major application for OLEDs at present, they are also candidates for nest generation solid-state lighting. In this case the light source needs to be white in most cases. Organic transistors, organic solar cells, etc. are also being developed vigorously.

  19. Multidimensional profiling of cell surface proteins and nuclear markers

    SciTech Connect (OSTI)

    Han, Ju; Chang, Hang; Andarawewa, Kumari; Yaswen, Paul; Helen Barcellos-Hoff, Mary; Parvin, Bahram

    2009-01-30

    Cell membrane proteins play an important role in tissue architecture and cell-cell communication. We hypothesize that segmentation and multidimensional characterization of the distribution of cell membrane proteins, on a cell-by-cell basis, enable improved classification of treatment groups and identify important characteristics that can otherwise be hidden. We have developed a series of computational steps to (i) delineate cell membrane protein signals and associate them with a specific nucleus; (ii) compute a coupled representation of the multiplexed DNA content with membrane proteins; (iii) rank computed features associated with such a multidimensional representation; (iv) visualize selected features for comparative evaluation through heatmaps; and (v) discriminate between treatment groups in an optimal fashion. The novelty of our method is in the segmentation of the membrane signal and the multidimensional representation of phenotypic signature on a cell-by-cell basis. To test the utility of this method, the proposed computational steps were applied to images of cells that have been irradiated with different radiation qualities in the presence and absence of other small molecules. These samples are labeled for their DNA content and E-cadherin membrane proteins. We demonstrate that multidimensional representations of cell-by-cell phenotypes improve predictive and visualization capabilities among different treatment groups, and identify hidden variables.

  20. Recent developments with metalloprotease inhibitor class of drug candidates for Botulinum neurotoxins

    SciTech Connect (OSTI)

    Kumar, Gyanendra; Swaminathan, Subramanyam

    2015-03-01

    Botulinum Neurotoxins are the most poisonous of all toxins with lethal dose in nanogram quantities. They are also potential biological warfare and bioterrorism agents due to their high toxicity and ease of preparation. On the other hand BoNTs are also being increasingly used for therapeutic and cosmetic purposes, and with that the chances of accidental overdose are increasing. And despite the potential damage they could cause to human health, there are no post-intoxication drugs available so far. But progress is being made in this direction. The crystal structures in native form and bound with substrate peptides have been determined, and these are enabling structure-based drug discovery possible. High throughput assays have also been designed to speed up the screening progress. Substrate-based and small molecule inhibitors have been identified. But turning high affinity inhibitors into clinically viable drug candidates has remained a challenge. We discuss here the latest developments and the future challenges in drug discovery for Botulinum neurotoxins.

  1. Kinetic characterization of ebselen, chelerythrine and apomorphine as glutaminase inhibitors

    SciTech Connect (OSTI)

    Thomas, Ajit G.; Rojas, Camilo; Tanega, Cordelle; Shen, Min; Simeonov, Anton; Boxer, Matthew B.; Auld, Douglas S.; Ferraris, Dana V.; Tsukamoto, Takashi; Department of Neurology, Johns Hopkins University School of Medicine, Baltimore, MD 21205 ; Slusher, Barbara S.

    2013-08-23

    Highlights: Ebselen, chelerythrine and apomorphine were identified as glutaminase inhibitors. These had greater affinities and efficiency of inhibition than known prototypes. Their previously reported biological activity could be due to glutaminase inhibition. -- Abstract: Glutaminase catalyzes the hydrolysis of glutamine to glutamate and plays a central role in the proliferation of neoplastic cells via glutaminolysis, as well as in the generation of excitotoxic glutamate in central nervous system disorders such as HIV-associated dementia (HAD) and multiple sclerosis. Both glutaminase siRNA and glutaminase inhibition have been shown to be effective in in vitro models of cancer and HAD, suggesting a potential role for small molecule glutaminase inhibitors. However, there are no potent, selective inhibitors of glutaminase currently available. The two prototypical glutaminase inhibitors, BPTES and DON, are either insoluble or non-specific. In a search for more drug-like glutaminase inhibitors, we conducted a screen of 1280 in vivo active drugs (Library of Pharmacologically Active Compounds (LOPAC{sup 1280})) and identified ebselen, chelerythrine and (R)-apomorphine. The newly identified inhibitors exhibited 10 to 1500-fold greater affinities than DON and BPTES and over 100-fold increased efficiency of inhibition. Although non-selective, it is noteworthy that the affinity of ebselen for glutaminase is more potent than any other activity yet described. It is possible that the previously reported biological activity seen with these compounds is due, in part, to glutaminase inhibition. Ebselen, chelerythrine and apomorphine complement the armamentarium of compounds to explore the role of glutaminase in disease.

  2. Structural Characterization of Inhibitors with Selectivity against Members of a Homologous Enzyme Family

    SciTech Connect (OSTI)

    Pavlovsky, Alexander G.; Liu, Xuying; Faehnle, Christopher R.; Potente, Nina; Viola, Ronald E.

    2013-01-31

    The aspartate biosynthetic pathway provides essential metabolites for many important biological functions, including the production of four essential amino acids. As this critical pathway is only present in plants and microbes, any disruptions will be fatal to these organisms. An early pathway enzyme, L-aspartate-{beta}-semialdehyde dehydrogenase, produces a key intermediate at the first branch point of this pathway. Developing potent and selective inhibitors against several orthologs in the L-aspartate-{beta}-semialdehyde dehydrogenase family can serve as lead compounds for antibiotic development. Kinetic studies of two small molecule fragment libraries have identified inhibitors that show good selectivity against L-aspartate-{beta}-semialdehyde dehydrogenases from two different bacterial species, Streptococcus pneumoniae and Vibrio cholerae, despite the presence of an identical constellation of active site amino acids in this homologous enzyme family. Structural characterization of enzyme-inhibitor complexes have elucidated different modes of binding between these structurally related enzymes. This information provides the basis for a structure-guided approach to the development of more potent and more selective inhibitors.

  3. Correlating the chemical composition and size of various metal oxide substrates with the catalytic activity and stability of as-deposited Pt nanoparticles for the methanol oxidation reaction

    SciTech Connect (OSTI)

    Megan E. Scofield; Wong, Stanislaus S.; Koenigsmann, Christopher; Bobb-Semple, Dara; Tao, Jing; Tong, Xiao; Wang, Lei; Lewis, Crystal S.; Vuklmirovic, Miomir; Zhu, Yimei; Adzic, Radoslav R.

    2015-12-09

    The performance of electrode materials in conventional direct alcohol fuel cells (DAFC) is constrained by (i) the low activity of the catalyst materials relative to their overall cost, (ii) the poisoning of the active sites due to the presence of partially oxidized carbon species (such as but not limited to CO, formate, and acetate) produced during small molecule oxidation, and (iii) the lack of catalytic stability and durability on the underlying commercial carbon support. Therefore, as a viable alternative, we have synthesized various metal oxide and perovskite materials of different sizes and chemical compositions as supports for Pt nanoparticles (NPs). Our results including unique mechanistic studies demonstrate that the SrRuO3 substrate with immobilized Pt NPs at its surface evinces the best methanol oxidation performance as compared with all of the other substrate materials tested herein, including commercial carbon itself. In addition, data from electron energy loss spectroscopy (EELS) and X-ray photoelectron spectroscopy (XPS) confirmed the presence of electron transfer from bound Pt NPs to surface Ru species within the SrRuO3 substrate itself, thereby suggesting that favorable metal support interactions are responsible for the increased methanol oxidation reaction (MOR) activity of Pt species with respect to the underlying SrRuO3 composite catalyst material.

  4. A spectroscopic view of internal conversion in a small polyatomic molecule: Sub-Doppler intracavity dye laser spectroscopy of thioformaldehyde

    SciTech Connect (OSTI)

    Clouthier, D.J. (Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506-0055 (United States)); Huang, G.; Merer, A.J. (Department of Chemistry, University of British Columbia, 2036 Main Mall, Vancouver, B. C. V6T 1Z1 (Canada))

    1992-08-01

    Intracavity dye laser spectroscopy has been used to obtain sub-Doppler spectra of selected rotational lines in the {ital {tilde A}} {sup 1}{ital A}{sub 2}--{ital {tilde X}} {sup 1}{ital A}{sub 1} 4{sup 1}{sub 0} band of thioformaldehyde with very high resolution and sensitivity. Many of the spectra show extra lines due to perturbations involving high vibrational levels of the ground state. Most of the perturbations observed for {ital K}{sup {prime}}{sub {ital a}} = 0 and 4 are found to correlate well with previous observations of anomalously long single rotational level fluorescence lifetimes and reduced quantum yields (J. Dunlop and D. J. Clouthier, J. Chem. Phys. {bold 93}, 6371 (1990)). {ital S}{sub 1}--{ital S}{sub 0} interaction matrix elements of 0.001--0.006 cm{sup {minus}1} are found for levels involved in simple two level perturbations. The large number of small random perturbations by levels of the ground state is indicative of the first stages of the onset of quantum chaos in a small molecule. Some larger perturbations in the rotational structure are also observed; these are caused by additional local interactions with levels of the nearby triplet state.

  5. Crystallographic study of FABP5 as an intracellular endocannabinoid transporter

    SciTech Connect (OSTI)

    Sanson, Benot; Wang, Tao; Sun, Jing; Wang, Liqun; Kaczocha, Martin; Ojima, Iwao; Deutsch, Dale; Li, Huilin

    2014-02-01

    FABP5 was recently found to intracellularly transport endocannabinoid signaling lipids. The structures of FABP5 complexed with two endocannabinoids and an inhibitor were solved. Human FABP5 was found to dimerize via a domain-swapping mechanism. This work will help in the development of inhibitors to raise endocannabinoid levels. In addition to binding intracellular fatty acids, fatty-acid-binding proteins (FABPs) have recently been reported to also transport the endocannabinoids anandamide (AEA) and 2-arachidonoylglycerol (2-AG), arachidonic acid derivatives that function as neurotransmitters and mediate a diverse set of physiological and psychological processes. To understand how the endocannabinoids bind to FABPs, the crystal structures of FABP5 in complex with AEA, 2-AG and the inhibitor BMS-309403 were determined. These ligands are shown to interact primarily with the substrate-binding pocket via hydrophobic interactions as well as a common hydrogen bond to the Tyr131 residue. This work advances our understanding of FABP5endocannabinoid interactions and may be useful for future efforts in the development of small-molecule inhibitors to raise endocannabinoid levels.

  6. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Qiu, Wei; Lam, Robert; Voytyuk, Oleksandr; Romanov, Vladimir; Gordon, Roni; Gebremeskel, Simon; Vodsedalek, Jakub; Thompson, Christine; Beletskaya, Irina; Battaile, Kevin P.; et al

    2014-07-31

    The poly(ADP-ribose) polymerase (PARP) family represents a new class of therapeutic targets with diverse potential disease indications. PARP1 and PARP2 inhibitors have been developed for breast and ovarian tumors manifesting double-stranded DNA-repair defects, whereas tankyrase 1 and 2 (TNKS1 and TNKS2, also known as PARP5a and PARP5b, respectively) inhibitors have been developed for tumors with elevated β-catenin activity. As the clinical relevance of PARP inhibitors continues to be actively explored, there is heightened interest in the design of selective inhibitors based on the detailed structural features of how small-molecule inhibitors bind to each of the PARP family members. Here, themore » high-resolution crystal structures of the human TNKS2 PARP domain in complex with 16 various PARP inhibitors are reported, including the compounds BSI-201, AZD-2281 and ABT-888, which are currently in Phase 2 or 3 clinical trials. These structures provide insight into the inhibitor-binding modes for the tankyrase PARP domain and valuable information to guide the rational design of future tankyrase-specific inhibitors.« less

  7. On the calculation of internal forces in mechanically stressed polyatomic molecules

    SciTech Connect (OSTI)

    Avdoshenko, Stanislav M.; Konda, Sai Sriharsha M.; Makarov, Dmitrii E.

    2014-10-07

    We discuss how to define and to compute internal forces in a molecule subjected to mechanical stress. Because of the inherently many-body character of intramolecular interactions, internal forces cannot be uniquely defined without specifying a set of internal coordinates used to describe the molecular structure. When such a set is comprised of 3N − 6 interactomic distances (N being the number of atoms) and includes the bond lengths of interest, we show that the associated forces, while satisfying the equation F = ∂V/∂R (where R is the bond length, F is the internal force in this bond, and V is the potential energy of the molecule), can be determined from the molecular geometry alone. We illustrate these ideas using several toy models ranging from small molecules to a graphene sheet and show that the magnitude of the internal force in a bond is not necessarily a good predictor of its strength in response to mechanical loading. At the same time, analysis of internal forces reveals interesting phenomena such as the force multiplication effect, where weak external forces may, e.g., be used to break strong bonds, and offers insight into the catch-bond phenomenon where chemical reactivity is suppressed through application of a force.

  8. Real-space representation of electron correlation in ?-conjugated systems

    SciTech Connect (OSTI)

    Wang, Jian E-mail: e.j.baerends@vu.nl; Baerends, Evert Jan E-mail: e.j.baerends@vu.nl

    2015-05-28

    ?-electron conjugation and aromaticity are commonly associated with delocalization and especially high mobility of the ? electrons. We investigate if also the electron correlation (pair density) exhibits signatures of the special electronic structure of conjugated systems. To that end the shape and extent of the pair density and derived quantities (exchange-correlation hole, Coulomb hole, and conditional density) are investigated for the prototype systems ethylene, hexatriene, and benzene. The answer is that the effects of ? electron conjugation are hardly discernible in the real space representations of the electron correlation. We find the xc hole to be as localized (confined to atomic or diatomic regions) in conjugated systems as in small molecules. This result is relevant for density functional theory (DFT). The potential of the electron exchange-correlation hole is the largest part of v{sub xc}, the exchange-correlation Kohn-Sham potential. So the extent of the hole directly affects the orbital energies of both occupied and unoccupied Kohn-Sham orbitals and therefore has direct relevance for the excitation spectrum as calculated with time-dependent DFT calculations. The potential of the localized xc hole is comparatively more attractive than the actual hole left behind by an electron excited from a delocalized molecular orbital of a conjugated system.

  9. Nutlin-3 down-regulates retinoblastoma protein expression and inhibits muscle cell differentiation

    SciTech Connect (OSTI)

    Walsh, Erica M.; Niu, MengMeng; Bergholz, Johann; Jim Xiao, Zhi-Xiong

    2015-05-29

    The p53 tumor suppressor gene plays a critical role in regulation of proliferation, cell death and differentiation. The MDM2 oncoprotein is a major negative regulator for p53 by binding to and targeting p53 for proteasome-mediated degradation. The small molecule inhibitor, nutlin-3, disrupts MDM2-p53 interaction resulting in stabilization and activation of p53 protein. We have previously shown that nutlin-3 activates p53, leading to MDM2 accumulation as concomitant of reduced retinoblastoma (Rb) protein stability. It is well known that Rb is important in muscle development and myoblast differentiation and that rhabdomyosarcoma (RMS), or cancer of the skeletal muscle, typically harbors MDM2 amplification. In this study, we show that nutlin-3 inhibited myoblast proliferation and effectively prevented myoblast differentiation, as evidenced by lack of expression of muscle differentiation markers including myogenin and myosin heavy chain (MyHC), as well as a failure to form multinucleated myotubes, which were associated with dramatic increases in MDM2 expression and decrease in Rb protein levels. These results indicate that nutlin-3 can effectively inhibit muscle cell differentiation. - Highlights: • Nutlin-3 inhibits myoblast proliferation and prevents differentiation into myotubes. • Nutlin-3 increases MDM2 expression and down-regulates Rb protein levels. • This study has implication in nutlin-3 treatment of rhabdomyosarcomas.

  10. Design of Bcl-2 and Bcl-xL Inhibitors with Subnanomolar Binding Affinities Based upon a New Scaffold

    SciTech Connect (OSTI)

    Zhou, Haibin; Chen, Jianfang; Meagher, Jennifer L.; Yang, Chao-Yie; Aguilar, Angelo; Liu, Liu; Bai, Longchuan; Cong, Xin; Cai, Qian; Fang, Xueliang; Stuckey, Jeanne A.; Wang, Shaomeng

    2014-10-02

    Employing a structure-based strategy, we have designed a new class of potent small-molecule inhibitors of the anti-apoptotic proteins Bcl-2 and Bcl-xL. An initial lead compound with a new scaffold was designed based upon the crystal structure of Bcl-xL and U.S. Food and Drug Administration (FDA) approved drugs and was found to have an affinity of 100 {micro}M for both Bcl-2 and Bcl-xL. Linking this weak lead to another weak-affinity fragment derived from Abbott's ABT-737 led to an improvement of the binding affinity by a factor of >10,000. Further optimization ultimately yielded compounds with subnanomolar binding affinities for both Bcl-2 and Bcl-xL and potent cellular activity. The best compound (21) binds to Bcl-xL and Bcl-2 with K{sub i} < 1 nM, inhibits cell growth in the H146 and H1417 small-cell lung cancer cell lines with IC{sub 50} values of 60-90 nM, and induces robust cell death in the H146 cancer cell line at 30-100 nM.

  11. Crystal structure of the FLT3 kinase domain bound to the inhibitor quizartinib (AC220)

    SciTech Connect (OSTI)

    Zorn, Julie A.; Wang, Qi; Fujimura, Eric; Barros, Tiago; Kuriyan, John; Boggon, Titus J.

    2015-04-02

    More than 30% of acute myeloid leukemia (AML) patients possess activating mutations in the receptor tyrosine kinase FMS-like tyrosine kinase 3 or FLT3. A small-molecule inhibitor of FLT3 (known as quizartinib or AC220) that is currently in clinical trials appears promising for the treatment of AML. Here, we report the co-crystal structure of the kinase domain of FLT3 in complex with quizartinib. FLT3 with quizartinib bound adopts an “Abl-like” inactive conformation with the activation loop stabilized in the “DFG-out” orientation and folded back onto the kinase domain. This conformation is similar to that observed for the uncomplexed intracellular domain of FLT3 as well as for related receptor tyrosine kinases, except for a localized induced fit in the activation loop. The co-crystal structure reveals the interactions between quizartinib and the active site of FLT3 that are key for achieving its high potency against both wild-type FLT3 as well as a FLT3 variant observed in many AML patients. This co-complex further provides a structural rationale for quizartinib-resistance mutations.

  12. Femtosecond dynamics of fundamental reaction processes in liquids: Proton transfer, geminate recombination, isomerization and vibrational relaxation. [Spiropyrans

    SciTech Connect (OSTI)

    Schwartz, B.J.

    1992-11-01

    The fast excited state intramolecular proton transfer of 3-hydroxyflavone is measured and effects of external hydrogen-bonding interactions on the proton transfer are studied. The proton transfer takes place in [approximately]240 fsec in nonpolar environments, but becomes faster than instrumental resolution of 110 fsec in methanol solution. The dynamics following photodissociation of CH[sub 2]I[sub 2] and other small molecules provide the first direct observations of geminate recombination. The recombination of many different photodissociating species occurs on a [approximately]350 fsec time scale. Results show that recombination yields but not rates depend on the solvent environment and suggest that recombination kinetics are dominated by a single collision with surrounding solvent cage. Studies of sterically locked phenyl-substituted butadienes offer new insights into the electronic structure and isomerization behavior of conjugated polyenes. Data show no simple correlation between hinderance of specific large amplitude motions and signatures of isomerizative behavior such as viscosity dependent excited state lifetimes, implying that the isomerization does not provide a suitable for simple condensed phase reaction rate theories. The spectral dynamics of a photochromic spiropyran indicate that recombination, isomerization and vibrational relaxation all play important roles in photoreactivity of complex molecules. The interplay of these microscopic phenomena and their effect on macroscopic properties such as photochromism are discussed. All the results indicate that the initial steps of the photochromic reaction process occur extremely rapidly. Laser system and computer codes for data analysis are discussed.

  13. Femtosecond dynamics of fundamental reaction processes in liquids: Proton transfer, geminate recombination, isomerization and vibrational relaxation

    SciTech Connect (OSTI)

    Schwartz, B.J.

    1992-11-01

    The fast excited state intramolecular proton transfer of 3-hydroxyflavone is measured and effects of external hydrogen-bonding interactions on the proton transfer are studied. The proton transfer takes place in {approximately}240 fsec in nonpolar environments, but becomes faster than instrumental resolution of 110 fsec in methanol solution. The dynamics following photodissociation of CH{sub 2}I{sub 2} and other small molecules provide the first direct observations of geminate recombination. The recombination of many different photodissociating species occurs on a {approximately}350 fsec time scale. Results show that recombination yields but not rates depend on the solvent environment and suggest that recombination kinetics are dominated by a single collision with surrounding solvent cage. Studies of sterically locked phenyl-substituted butadienes offer new insights into the electronic structure and isomerization behavior of conjugated polyenes. Data show no simple correlation between hinderance of specific large amplitude motions and signatures of isomerizative behavior such as viscosity dependent excited state lifetimes, implying that the isomerization does not provide a suitable for simple condensed phase reaction rate theories. The spectral dynamics of a photochromic spiropyran indicate that recombination, isomerization and vibrational relaxation all play important roles in photoreactivity of complex molecules. The interplay of these microscopic phenomena and their effect on macroscopic properties such as photochromism are discussed. All the results indicate that the initial steps of the photochromic reaction process occur extremely rapidly. Laser system and computer codes for data analysis are discussed.

  14. Structural basis for the blockade of MATE multidrug efflux pumps

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Radchenko, Martha; Symersky, Jindrich; Nie, Rongxin; Lu, Min

    2015-08-06

    Multidrug and toxic compound extrusion (MATE) transporters underpin multidrug resistance by using the H+ or Na+ electrochemical gradient to extrude different drugs across cell membranes. MATE transporters can be further parsed into the DinF, NorM and eukaryotic subfamilies based on their amino-acid sequence similarity. Here we report the 3.0 Å resolution X-ray structures of a protonation-mimetic mutant of an H+-coupled DinF transporter, as well as of an H+-coupled DinF and a Na+-coupled NorM transporters in complexes with verapamil, a small-molecule pharmaceutical that inhibits MATE-mediated multidrug extrusion. Combining structure-inspired mutational and functional studies, we confirm the biological relevance of our crystalmore » structures, reveal the mechanistic differences among MATE transporters, and suggest how verapamil inhibits MATE-mediated multidrug efflux. Our findings offer insights into how MATE transporters extrude chemically and structurally dissimilar drugs and could inform the design of new strategies for tackling multidrug resistance.« less

  15. Crystallization of lysozyme with (R)-, (S)- and (RS)-2-methyl-2, 4-pentanediol

    SciTech Connect (OSTI)

    Stauber, Mark; Jakoncic, Jean; Berger, Jacob; Karp, Jerome M.; Axelbaum, Ariel; Sastow, Dahniel; Buldyrev, Sergey V.; Hrnjez, Bruce J.; Asherie, Neer

    2015-03-01

    Crystallization of lysozyme with (R)-2-methyl-2, 4-pentanediol produces more ordered crystals and a higher resolution protein structure than crystallization with (S)-2-methyl-2, 4-pentanediol. The results suggest that chiral interactions with chiral additives are important in protein crystal formation. Chiral control of crystallization has ample precedent in the small-molecule world, but relatively little is known about the role of chirality in protein crystallization. In this study, lysozyme was crystallized in the presence of the chiral additive 2-methyl-2, 4-pentanediol (MPD) separately using the R and S enantiomers as well as with a racemic RS mixture. Crystals grown with (R)-MPD had the most order and produced the highest resolution protein structures. This result is consistent with the observation that in the crystals grown with (R)-MPD and (RS)-MPD the crystal contacts are made by (R)-MPD, demonstrating that there is preferential interaction between lysozyme and this enantiomer. These findings suggest that chiral interactions are important in protein crystallization.

  16. Structural basis for the blockade of MATE multidrug efflux pumps

    SciTech Connect (OSTI)

    Radchenko, Martha; Symersky, Jindrich; Nie, Rongxin; Lu, Min

    2015-08-06

    Multidrug and toxic compound extrusion (MATE) transporters underpin multidrug resistance by using the H+ or Na+ electrochemical gradient to extrude different drugs across cell membranes. MATE transporters can be further parsed into the DinF, NorM and eukaryotic subfamilies based on their amino-acid sequence similarity. Here we report the 3.0 Å resolution X-ray structures of a protonation-mimetic mutant of an H+-coupled DinF transporter, as well as of an H+-coupled DinF and a Na+-coupled NorM transporters in complexes with verapamil, a small-molecule pharmaceutical that inhibits MATE-mediated multidrug extrusion. Combining structure-inspired mutational and functional studies, we confirm the biological relevance of our crystal structures, reveal the mechanistic differences among MATE transporters, and suggest how verapamil inhibits MATE-mediated multidrug efflux. Our findings offer insights into how MATE transporters extrude chemically and structurally dissimilar drugs and could inform the design of new strategies for tackling multidrug resistance.

  17. High Throughput Ambient Mass Spectrometric Approach to Species Identification and Classification from Chemical Fingerprint Signatures

    SciTech Connect (OSTI)

    Musah, Rabi A.; Espinoza, Edgard O.; Cody, Robert B.; Lesiak, Ashton D.; Christensen, Earl D.; Moore, Hannah E.; Maleknia, Simin; Drijhout, Falko P.

    2015-07-09

    A high throughput method for species identification and classification through chemometric processing of direct analysis in real time (DART) mass spectrometry-derived fingerprint signatures has been developed. The method entails introduction of samples to the open air space between the DART ion source and the mass spectrometer inlet, with the entire observed mass spectral fingerprint subjected to unsupervised hierarchical clustering processing. Moreover, a range of both polar and non-polar chemotypes are instantaneously detected. The result is identification and species level classification based on the entire DART-MS spectrum. In this paper, we illustrate how the method can be used to: (1) distinguish between endangered woods regulated by the Convention for the International Trade of Endangered Flora and Fauna (CITES) treaty; (2) assess the origin and by extension the properties of biodiesel feedstocks; (3) determine insect species from analysis of puparial casings; (4) distinguish between psychoactive plants products; and (5) differentiate between Eucalyptus species. An advantage of the hierarchical clustering approach to processing of the DART-MS derived fingerprint is that it shows both similarities and differences between species based on their chemotypes. Furthermore, full knowledge of the identities of the constituents contained within the small molecule profile of analyzed samples is not required.

  18. Azasugar inhibitors as pharmacological chaperones for Krabbe disease

    SciTech Connect (OSTI)

    Hill, Chris H.; Viuff, Agnete H.; Spratley, Samantha J.; Salamone, Stéphane; Christensen, Stig H.; Read, Randy J.; Moriarty, Nigel W.; Jensen, Henrik H.; Deane, Janet E.

    2015-03-23

    Krabbe disease is a devastating neurodegenerative disorder characterized by rapid demyelination of nerve fibers. This disease is caused by defects in the lysosomal enzyme β-galactocerebrosidase (GALC), which hydrolyzes the terminal galactose from glycosphingolipids. These lipids are essential components of eukaryotic cell membranes: substrates of GALC include galactocerebroside, the primary lipid component of myelin, and psychosine, a cytotoxic metabolite. Mutations of GALC that cause misfolding of the protein may be responsive to pharmacological chaperone therapy (PCT), whereby small molecules are used to stabilize these mutant proteins, thus correcting trafficking defects and increasing residual catabolic activity in cells. Here we describe a new approach for the synthesis of galacto-configured azasugars and the characterization of their interaction with GALC using biophysical, biochemical and crystallographic methods. We identify that the global stabilization of GALC conferred by azasugar derivatives, measured by fluorescence-based thermal shift assays, is directly related to their binding affinity, measured by enzyme inhibition. X-ray crystal structures of these molecules bound in the GALC active site reveal which residues participate in stabilizing interactions, show how potency is achieved and illustrate the penalties of aza/iminosugar ring distortion. The structure–activity relationships described here identify the key physical properties required of pharmacological chaperones for Krabbe disease and highlight the potential of azasugars as stabilizing agents for future enzyme replacement therapies. This work lays the foundation for new drug-based treatments of Krabbe disease.

  19. SHELXT – Integrated space-group and crystal-structure determination

    SciTech Connect (OSTI)

    Sheldrick, George M.

    2015-01-01

    SHELXT automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present. The new computer program SHELXT employs a novel dual-space algorithm to solve the phase problem for single-crystal reflection data expanded to the space group P1. Missing data are taken into account and the resolution extended if necessary. All space groups in the specified Laue group are tested to find which are consistent with the P1 phases. After applying the resulting origin shifts and space-group symmetry, the solutions are subject to further dual-space recycling followed by a peak search and summation of the electron density around each peak. Elements are assigned to give the best fit to the integrated peak densities and if necessary additional elements are considered. An isotropic refinement is followed for non-centrosymmetric space groups by the calculation of a Flack parameter and, if appropriate, inversion of the structure. The structure is assembled to maximize its connectivity and centred optimally in the unit cell. SHELXT has already solved many thousand structures with a high success rate, and is optimized for multiprocessor computers. It is, however, unsuitable for severely disordered and twinned structures because it is based on the assumption that the structure consists of atoms.

  20. Improved Catalysts for Heavy Oil Upgrading Based on Zeolite Y Nanoparticles Encapsulated Stable Nanoporous Host

    SciTech Connect (OSTI)

    Conrad Ingram; Mark Mitchell

    2007-09-30

    The objective of this project is to synthesize nanocrystals of highly acidic zeolite Y nanoclusters, encapsulate them within the channels of mesoporous (nanoporous) silicates or nanoporous organosilicates, and evaluate the 'zeolite Y/Nanoporous host' composites as catalysts for the upgrading of heavy petroleum feedstocks. In comparison to conventionally-used zeolite Y catalysts of micron size particles, the nanocrystals (< 100 nm particle size) which contain shorter path lengths, are expected to allow faster diffusion of large hydrocarbon substrates and the catalysis products within and out of the zeolite's channels and cages (<1 nm size). This is expected to significantly reduce deactivation of the catalyst and to prolong their period of reactivity. Encapsulating zeolite Y nanocrystals within the nanoporous materials is expected to protect its external surfaces and pore entrances from being blocked by large hydrocarbon substrates, since these substrates will initially be converted to small molecules by the nanoporous host (a catalyst in its own right). The project consisted of four major tasks as follows: (1) synthesis of the nanoparticles of zeolite Y (of various chemical compositions) using various techniques such as the addition of organic additives to conventional zeolite Y synthesis mixtures to suppress zeolite Y crystal growth; (2) synthesis of nanoporous silicate host materials of up to 30 nm pore diameter, using poly (alkylene oxide) copolymers which when removed will yield a mesoporous material; (3) synthesis of zeolite Y/Nanoporous Host composite materials as potential catalysts; and (4) evaluation of the catalyst for the upgrading of heavy petroleum feedstocks.

  1. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2

    SciTech Connect (OSTI)

    Qiu, Wei; Lam, Robert; Voytyuk, Oleksandr; Romanov, Vladimir; Gordon, Roni; Gebremeskel, Simon; Vodsedalek, Jakub; Thompson, Christine; Beletskaya, Irina; Battaile, Kevin P.; Pai, Emil F.; Rottapel, Robert; Chirgadze, Nickolay Y.

    2014-07-31

    The poly(ADP-ribose) polymerase (PARP) family represents a new class of therapeutic targets with diverse potential disease indications. PARP1 and PARP2 inhibitors have been developed for breast and ovarian tumors manifesting double-stranded DNA-repair defects, whereas tankyrase 1 and 2 (TNKS1 and TNKS2, also known as PARP5a and PARP5b, respectively) inhibitors have been developed for tumors with elevated ?-catenin activity. As the clinical relevance of PARP inhibitors continues to be actively explored, there is heightened interest in the design of selective inhibitors based on the detailed structural features of how small-molecule inhibitors bind to each of the PARP family members. Here, the high-resolution crystal structures of the human TNKS2 PARP domain in complex with 16 various PARP inhibitors are reported, including the compounds BSI-201, AZD-2281 and ABT-888, which are currently in Phase 2 or 3 clinical trials. These structures provide insight into the inhibitor-binding modes for the tankyrase PARP domain and valuable information to guide the rational design of future tankyrase-specific inhibitors.

  2. Tramonto

    Energy Science and Technology Software Center (OSTI)

    2007-01-01

    Tramonto is a code for performing molecular theory calculations using a matrix-based Newton’s method approach for 1D, 2D, and 3D geometries. More specifically the code solves the integral equations of a particular class of liquid state theory namely density functional theories (DFT) of inhomogeneous fluids in order to predict the structure and thermodynamic properties of fluids near surfaces, in porous media, or near macromolecules. It can also be used to study self-assembling systems such asmore » lamellae forming diblock copolymers or lipid bilayers. The types of fluids currently treated by the code include atomistic fluids (hard spheres, Lennard-Jones, ions, etc), freely-jointed polymers, and small molecules with bond constraints. The system of equations solved by this code are integral equations of finite range. They lead to sparse matrices for large physical systems, but rather dense matrices when the physical systems are small. The systems of equations are solved using a real space matrix based Newton’s method. Standard freely available parallel iterative solvers many be used to solve the problem (see Aztecoo from Sandia’s Trilinos project). Alternatively, specialized Schur complement based solvers developed for more efficient solution of these semi-dense matrices may be used.« less

  3. Medical imaging systems

    DOE Patents [OSTI]

    Frangioni, John V.

    2012-07-24

    A medical imaging system provides simultaneous rendering of visible light and fluorescent images. The system may employ dyes in a small-molecule form that remains in a subject's blood stream for several minutes, allowing real-time imaging of the subject's circulatory system superimposed upon a conventional, visible light image of the subject. The system may also employ dyes or other fluorescent substances associated with antibodies, antibody fragments, or ligands that accumulate within a region of diagnostic significance. In one embodiment, the system provides an excitation light source to excite the fluorescent substance and a visible light source for general illumination within the same optical guide that is used to capture images. In another embodiment, the system is configured for use in open surgical procedures by providing an operating area that is closed to ambient light. More broadly, the systems described herein may be used in imaging applications where a visible light image may be usefully supplemented by an image formed from fluorescent emissions from a fluorescent substance that marks areas of functional interest.

  4. Structure of the Escherichia coli Phosphonate Binding Protein PhnD and Rationally Optimized Phosphonate Biosensors

    SciTech Connect (OSTI)

    Alicea, Ismael; Marvin, Jonathan S.; Miklos, Aleksandr E.; Ellington, Andrew D.; Looger, Loren L.; Schreiter, Eric R.

    2012-09-17

    The phnD gene of Escherichia coli encodes the periplasmic binding protein of the phosphonate (Pn) uptake and utilization pathway. We have crystallized and determined structures of E. coli PhnD (EcPhnD) in the absence of ligand and in complex with the environmentally abundant 2-aminoethylphosphonate (2AEP). Similar to other bacterial periplasmic binding proteins, 2AEP binds near the center of mass of EcPhnD in a cleft formed between two lobes. Comparison of the open, unliganded structure with the closed 2AEP-bound structure shows that the two lobes pivot around a hinge by {approx}70{sup o} between the two states. Extensive hydrogen bonding and electrostatic interactions stabilize 2AEP, which binds to EcPhnD with low nanomolar affinity. These structures provide insight into Pn uptake by bacteria and facilitated the rational design of high signal-to-noise Pn biosensors based on both coupled small-molecule dyes and autocatalytic fluorescent proteins.

  5. Azasugar inhibitors as pharmacological chaperones for Krabbe disease

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Hill, Chris H.; Viuff, Agnete H.; Spratley, Samantha J.; Salamone, Stéphane; Christensen, Stig H.; Read, Randy J.; Moriarty, Nigel W.; Jensen, Henrik H.; Deane, Janet E.

    2015-03-23

    Krabbe disease is a devastating neurodegenerative disorder characterized by rapid demyelination of nerve fibers. This disease is caused by defects in the lysosomal enzyme β-galactocerebrosidase (GALC), which hydrolyzes the terminal galactose from glycosphingolipids. These lipids are essential components of eukaryotic cell membranes: substrates of GALC include galactocerebroside, the primary lipid component of myelin, and psychosine, a cytotoxic metabolite. Mutations of GALC that cause misfolding of the protein may be responsive to pharmacological chaperone therapy (PCT), whereby small molecules are used to stabilize these mutant proteins, thus correcting trafficking defects and increasing residual catabolic activity in cells. Here we describe amore » new approach for the synthesis of galacto-configured azasugars and the characterization of their interaction with GALC using biophysical, biochemical and crystallographic methods. We identify that the global stabilization of GALC conferred by azasugar derivatives, measured by fluorescence-based thermal shift assays, is directly related to their binding affinity, measured by enzyme inhibition. X-ray crystal structures of these molecules bound in the GALC active site reveal which residues participate in stabilizing interactions, show how potency is achieved and illustrate the penalties of aza/iminosugar ring distortion. The structure–activity relationships described here identify the key physical properties required of pharmacological chaperones for Krabbe disease and highlight the potential of azasugars as stabilizing agents for future enzyme replacement therapies. This work lays the foundation for new drug-based treatments of Krabbe disease.« less

  6. Tunable Encapsulation Structure of Block Copolymer Coated Single-Walled Carbon Nanotubes in Aqueous Solution

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Han, Youngkyu; Ahn, Suk-Kyun; Zhang, Zhe; Smith, Gregory Scott; Do, Changwoo

    2015-01-01

    The nano-sized and shape-tunable molecular building blocks can provide great opportunities for the fabrication of precisely controlled nanostructures. In this work, we have fabricated a molecular building block of single-walled carbon nanotubes (SWNTs) coated by PPO-PEO-PPO block copolymers whose encapsulation structure can be controlled via temperature or addition of small molecules. The structure and optical properties of SWNT-block copolymers have been investigated by small angle neutron scattering (SANS), ultraviolet-visible (UV-vis) spectroscopy, atomic force microscopy (AFM), and molecular dynamics (MD) simulation. The structure of the hydrated block copolymer layer surrounding SWNT can be controlled reversibly by varying temperature as well asmore » by irreversibly adding 5-methylsalicylic acid (5MS). Increasing hydrophobicity of the polymers with temperature and strong tendency of 5MS to interact with both block copolymers and orbitals of the SWNTs are likely to be responsible for the significant structural change of the block copolymer encapsulation layer, from loose corona shell to tightly encapsulating compact shell. These result shows an efficient and simple way to fabricate and manipulate carbon-based nano building blocks in aqueous systems with tunable structure.« less

  7. Correlating the chemical composition and size of various metal oxide substrates with the catalytic activity and stability of as-deposited Pt nanoparticles for the methanol oxidation reaction

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Megan E. Scofield; Wong, Stanislaus S.; Koenigsmann, Christopher; Bobb-Semple, Dara; Tao, Jing; Tong, Xiao; Wang, Lei; Lewis, Crystal S.; Vuklmirovic, Miomir; Zhu, Yimei; et al

    2015-12-09

    The performance of electrode materials in conventional direct alcohol fuel cells (DAFC) is constrained by (i) the low activity of the catalyst materials relative to their overall cost, (ii) the poisoning of the active sites due to the presence of partially oxidized carbon species (such as but not limited to CO, formate, and acetate) produced during small molecule oxidation, and (iii) the lack of catalytic stability and durability on the underlying commercial carbon support. Therefore, as a viable alternative, we have synthesized various metal oxide and perovskite materials of different sizes and chemical compositions as supports for Pt nanoparticles (NPs).more » Our results including unique mechanistic studies demonstrate that the SrRuO3 substrate with immobilized Pt NPs at its surface evinces the best methanol oxidation performance as compared with all of the other substrate materials tested herein, including commercial carbon itself. In addition, data from electron energy loss spectroscopy (EELS) and X-ray photoelectron spectroscopy (XPS) confirmed the presence of electron transfer from bound Pt NPs to surface Ru species within the SrRuO3 substrate itself, thereby suggesting that favorable metal support interactions are responsible for the increased methanol oxidation reaction (MOR) activity of Pt species with respect to the underlying SrRuO3 composite catalyst material.« less

  8. Reaction product imaging

    SciTech Connect (OSTI)

    Chandler, D.W.

    1993-12-01

    Over the past few years the author has investigated the photochemistry of small molecules using the photofragment imaging technique. Bond energies, spectroscopy of radicals, dissociation dynamics and branching ratios are examples of information obtained by this technique. Along with extending the technique to the study of bimolecular reactions, efforts to make the technique as quantitative as possible have been the focus of the research effort. To this end, the author has measured the bond energy of the C-H bond in acetylene, branching ratios in the dissociation of HI, the energetics of CH{sub 3}Br, CD{sub 3}Br, C{sub 2}H{sub 5}Br and C{sub 2}H{sub 5}OBr dissociation, and the alignment of the CD{sub 3} fragment from CD{sub 3}I photolysis. In an effort to extend the technique to bimolecular reactions the author has studied the reaction of H with HI and the isotopic exchange reaction between H and D{sub 2}.

  9. Processing incommensurately modulated protein diffraction data with Eval15

    SciTech Connect (OSTI)

    Porta, Jason [Nebraska Medical Center, Omaha, NE 68198-7696 (United States); Nebraska Medical Center, Omaha, NE 68198-7696 (United States); Lovelace, Jeffrey J. [Nebraska Medical Center, Omaha, NE 68198-7696 (United States); Schreurs, Antoine M. M.; Kroon-Batenburg, Loes M. J. [Utrecht University, Padualaan 8, 3584 CH Utrecht (Netherlands); Borgstahl, Gloria E. O., E-mail: gborgstahl@unmc.edu [Nebraska Medical Center, Omaha, NE 68198-7696 (United States); Nebraska Medical Center, Omaha, NE 68198-7696 (United States)

    2011-07-01

    Data processing of an incommensurately modulated profilinactin crystal is described. Recent challenges in biological X-ray crystallography include the processing of modulated diffraction data. A modulated crystal has lost its three-dimensional translational symmetry but retains long-range order that can be restored by refining a periodic modulation function. The presence of a crystal modulation is indicated by an X-ray diffraction pattern with periodic main reflections flanked by off-lattice satellite reflections. While the periodic main reflections can easily be indexed using three reciprocal-lattice vectors a*, b*, c*, the satellite reflections have a non-integral relationship to the main lattice and require a q vector for indexing. While methods for the processing of diffraction intensities from modulated small-molecule crystals are well developed, they have not been applied in protein crystallography. A recipe is presented here for processing incommensurately modulated data from a macromolecular crystal using the Eval program suite. The diffraction data are from an incommensurately modulated crystal of profilinactin with single-order satellites parallel to b*. The steps taken in this report can be used as a guide for protein crystallographers when encountering crystal modulations. To our knowledge, this is the first report of the processing of data from an incommensurately modulated macromolecular crystal.

  10. Basal-subtype and MEK-Pl3K feedback signaling determine susceptibility of breast cancer cells to MEK inhibition

    SciTech Connect (OSTI)

    Mirzoeva, Olga K.; Das, Debopriya; Heiser, Laura M.; Bhattacharya, Sanchita; Siwak, Doris; Gendelman, Rina; Bayani, Nora; Wang, Nicholas J.; Neve, Richard M.; Knight, Zachary; Feiler, Heidi S.; Gascard, Philippe; Parvin, Bahram; Spellman, Paul T.; Shokat, Kevan M.; Wyrobek, Andrew J.; Bissell, Mina J.; McCormick, Frank; Kuo, Wen-Lin; Mills, Gordon B.; Gray, Joe W.; Korn, W. Michael

    2009-01-23

    Specific inhibitors of MEK have been developed that efficiently inhibit the oncogenic RAF-MEK-ERK pathway. We employed a systems-based approach to identify breast cancer subtypes particularly susceptible to MEK inhibitors and to understand molecular mechanisms conferring resistance to such compounds. Basal-type breast cancer cells were found to be particularly susceptible to growth-inhibition by small-molecule MEK inhibitors. Activation of the PI3 kinase pathway in response to MEK inhibition through a negative MEK-EGFR-PI3 kinase feedback loop was found to limit efficacy. Interruption of this feedback mechanism by targeting MEK and PI3 kinase produced synergistic effects, including induction of apoptosis and, in some cell lines, cell cycle arrest and protection from apoptosis induced by proapoptotic agents. These findings enhance our understanding of the interconnectivity of oncogenic signal transduction circuits and have implications for the design of future clinical trials of MEK inhibitors in breast cancer by guiding patient selection and suggesting rational combination therapies.

  11. PDock Suite

    Energy Science and Technology Software Center (OSTI)

    2007-03-01

    The PDock suite is a software package for performing molecular docking simulations. PDock was designed to bea modular and extensible software package that interfaces easily with third party codes to quickly evaluate and test different methods for moleuclar docking simulations. Docking calculations start with three dimensional atomistic models of two molecules (usually a protein and small molecule) and predict how they will bind to each other. This problem can be broken down into 2 mainmore » steps: 1) predicting various orientation/conformation combinations (called 'poses') of one molecule to "dock" into the other one and 2) scoring each possible pose. The best scoring pose is predicted to be the biological one. PDock has two main algoritms for performing the first step of docking. The first performs a biased search of poses using its own implementation of the published DOCK algorithm. The second is an evolutionary search algorithm. PDock uses a force-field based scoring scheme with an option of perform a more computationally expensive solvation correction. The PDock suite includes the following programs : PDock (main program); PGrid: for pre-processing input files; ProteinPDock (simplified main ()and input file for special case of protein-protein docking); and CombiPDock (simpliefied main() and input file for special case of combinatorial libraries).« less

  12. Enhancing the emission directionality of organic light-emitting diodes by using photonic microstructures

    SciTech Connect (OSTI)

    Zhang, Shuyu; Turnbull, Graham A., E-mail: gat@st-andrews.ac.uk, E-mail: idws@st-andrews.ac.uk; Samuel, Ifor D. W., E-mail: gat@st-andrews.ac.uk, E-mail: idws@st-andrews.ac.uk [Organic Semiconductor Centre, SUPA, School of Physics and Astronomy, University of St Andrews, North Haugh, St Andrews, Fife KY16 9SS (United Kingdom)] [Organic Semiconductor Centre, SUPA, School of Physics and Astronomy, University of St Andrews, North Haugh, St Andrews, Fife KY16 9SS (United Kingdom)

    2013-11-18

    We report microstructured organic light-emitting diodes (OLEDs) with directional emission based on efficient solution-processable europium-OLEDs patterned by solvent assisted microcontact molding. The angle dependence of the light emission is characterized for OLEDs with square-array photonic crystals with periods between 275?nm and 335?nm. The microstructured devices have emission patterns strongly modified from the Lambertian emission of planar OLEDs and can approximately double the emitted power in a desired angle range in both s- and p-polarizations. The modified emission is attributed to light diffracted out of the waveguide modes of the OLEDs.

  13. White-blue electroluminescence from a Si quantum dot hybrid light-emitting diode

    SciTech Connect (OSTI)

    Xin, Yunzi; Nishio, Kazuyuki; Saitow, Ken-ichi

    2015-05-18

    A silicon (Si) quantum dot (QD)-based hybrid inorganic/organic light-emitting diode (LED) was fabricated via solution processing. This device exhibited white-blue electroluminescence at a low applied voltage of 6?V, with 78% of the effective emission obtained from the Si QDs. This hybrid LED produced current and optical power densities 280 and 350 times greater than those previously reported for such device. The superior performance of this hybrid device was obtained by both the prepared Si QDs and the optimized layer structure and thereby improving carrier migration through the hybrid LED and carrier recombination in the homogeneous Si QD layer.

  14. Fused thiophene-based conjugated polymers and their use in optoelectronic devices

    DOE Patents [OSTI]

    Facchetti, Antonio; Marks, Tobin J; Takai, Atsuro; Seger, Mark; Chen, Zhihua

    2015-11-03

    The present teachings relate to certain polymeric compounds and their use as organic semiconductors in organic and hybrid optical, optoelectronic, and/or electronic devices such as photovoltaic cells, light emitting diodes, light emitting transistors, and field effect transistors. The disclosed compounds can provide improved device performance, for example, as measured by power conversion efficiency, fill factor, open circuit voltage, field-effect mobility, on/off current ratios, and/or air stability when used in photovoltaic cells or transistors. The disclosed compounds can have good solubility in common solvents enabling device fabrication via solution processes.

  15. Device for isolation of seed crystals during processing of solution

    DOE Patents [OSTI]

    Montgomery, K.E.; Zaitseva, N.P.; Deyoreo, J.J.; Vital, R.L.

    1999-05-18

    A device is described for isolation of seed crystals during processing of solutions. The device enables a seed crystal to be introduced into the solution without exposing the solution to contaminants or to sources of drying and cooling. The device constitutes a seed protector which allows the seed to be present in the growth solution during filtration and overheating operations while at the same time preventing the seed from being dissolved by the under saturated solution. When the solution processing has been completed and the solution cooled to near the saturation point, the seed protector is opened, exposing the seed to the solution and allowing growth to begin. 3 figs.

  16. Device for isolation of seed crystals during processing of solution

    DOE Patents [OSTI]

    Montgomery, Kenneth E.; Zaitseva, Natalia P.; Deyoreo, James J.; Vital, Russell L.

    1999-01-01

    A device for isolation of see crystals during processing of solutions. The device enables a seed crystal to be introduced into the solution without exposing the solution to contaminants or to sources of drying and cooling. The device constitutes a seed protector which allows the seed to be present in the growth solution during filtration and overheating operations while at the same time preventing the seed from being dissolved by the under saturated solution. When the solution processing has been completed and the solution cooled to near the saturation point, the seed protector is opened, exposing the seed to the solution and allowing growth to begin.

  17. Mechanistic insights into mode of action of potent natural antagonists of BACE-1 for checking Alzheimer’s plaque pathology

    SciTech Connect (OSTI)

    Dhanjal, Jaspreet Kaur; Goyal, Sukriti; Sharma, Sudhanshu; Hamid, Rabia; Grover, Abhinav

    2014-01-17

    Highlights: •Accumulation of Aβ plaques is one of the major pathology associated with Alzheimer’s disease. •Inhibition of β-Secretase or BACE-1 offers a viable prospect to check the growth of these plaques. •A large virtual dataset of natural compounds was screened against BACE-1. •Top two hits were analyzed for thermodynamic and structural stability using MD simulations. •Their detailed binding mode of actions were elucidated. -- Abstract: Alzheimer’s is a neurodegenerative disorder resulting in memory loss and decline in cognitive abilities. Accumulation of extracellular beta amyloidal plaques is one of the major pathology associated with this disease. β-Secretase or BACE-1 performs the initial and rate limiting step of amyloidic pathway in which 37–43 amino acid long peptides are generated which aggregate to form plaques. Inhibition of this enzyme offers a viable prospect to check the growth of these plaques. Numerous efforts have been made in recent years for the generation of BACE-1 inhibitors but many of them failed during the preclinical or clinical trials due to drug related or drug induced toxicity. In the present work, we have used computational methods to screen a large dataset of natural compounds to search for small molecules having BACE-1 inhibitory activity with low toxicity to normal cells. Molecular dynamics simulations were performed to analyze molecular interactions between the screened compounds and the active residues of the enzyme. Herein, we report two natural compounds of inhibitory nature active against β-secretase enzyme of amyloidic pathway and are potent lead molecules against Alzheimer’s disease.

  18. Targeting ceramide metabolic pathway induces apoptosis in human breast cancer cell lines

    SciTech Connect (OSTI)

    Vethakanraj, Helen Shiphrah; Babu, Thabraz Ahmed; Sudarsanan, Ganesh Babu; Duraisamy, Prabhu Kumar; Ashok Kumar, Sekar

    2015-08-28

    The sphingolipid ceramide is a pro apoptotic molecule of ceramide metabolic pathway and is hydrolyzed to proliferative metabolite, sphingosine 1 phosphate by the action of acid ceramidase. Being upregulated in the tumors of breast, acid ceramidase acts as a potential target for breast cancer therapy. We aimed at targeting this enzyme with a small molecule acid ceramidase inhibitor, Ceranib 2 in human breast cancer cell lines MCF 7 and MDA MB 231. Ceranib 2 effectively inhibited the growth of both the cell lines in dose and time dependant manner. Morphological apoptotic hallmarks such as chromatin condensation, fragmented chromatin were observed in AO/EtBr staining. Moreover, ladder pattern of fragmented DNA observed in DNA gel electrophoresis proved the apoptotic activity of Ceranib 2 in breast cancer cell lines. The apoptotic events were associated with significant increase in the expression of pro-apoptotic genes (Bad, Bax and Bid) and down regulation of anti-apoptotic gene (Bcl 2). Interestingly, increase in sub G1 population of cell cycle phase analysis and elevated Annexin V positive cells after Ceranib 2 treatment substantiated its apoptotic activity in MCF 7 and MDA MB 231 cell lines. Thus, we report Ceranib 2 as a potent therapeutic agent against both ER{sup +} and ER{sup −} breast cancer cell lines. - Highlights: • Acid Ceramidase inhibitor, Ceranib 2 induced apoptosis in Breast cancer cell lines (MCF 7 and MDA MB 231 cell lines). • Apoptosis is mediated by DNA fragmentation and cell cycle arrest. • Ceranib 2 upregulated the expression of pro-apoptotic genes and down regulated anti-apoptotic gene expression. • More potent compared to the standard drug Tamoxifen.

  19. VirtualToxLab A platform for estimating the toxic potential of drugs, chemicals and natural products

    SciTech Connect (OSTI)

    Vedani, Angelo; Department of Pharmaceutical Sciences, University of Basel, Klingelbergstrasse 50, 4056 Basel ; Dobler, Max; Smieko, Martin

    2012-06-01

    The VirtualToxLab is an in silico technology for estimating the toxic potential (endocrine and metabolic disruption, some aspects of carcinogenicity and cardiotoxicity) of drugs, chemicals and natural products. The technology is based on an automated protocol that simulates and quantifies the binding of small molecules towards a series of proteins, known or suspected to trigger adverse effects. The toxic potential, a non-linear function ranging from 0.0 (none) to 1.0 (extreme), is derived from the individual binding affinities of a compound towards currently 16 target proteins: 10 nuclear receptors (androgen, estrogen ?, estrogen ?, glucocorticoid, liver X, mineralocorticoid, peroxisome proliferator-activated receptor ?, progesterone, thyroid ?, and thyroid ?), four members of the cytochrome P450 enzyme family (1A2, 2C9, 2D6, and 3A4), a cytosolic transcription factor (aryl hydrocarbon receptor) and a potassium ion channel (hERG). The interface to the technology allows building and uploading molecular structures, viewing and downloading results and, most importantly, rationalizing any prediction at the atomic level by interactively analyzing the binding mode of a compound with its target protein(s) in real-time 3D. The VirtualToxLab has been used to predict the toxic potential for over 2500 compounds: the results are posted on (http://www.virtualtoxlab.org). The free platform the OpenVirtualToxLab is accessible (in clientserver mode) over the Internet. It is free of charge for universities, governmental agencies, regulatory bodies and non-profit organizations. -- Highlights: ? In silico technology for estimating the toxic potential of drugs and chemicals. ? Simulation of binding towards 16 proteins suspected to trigger adverse effects. ? Mechanistic interpretation and real-time 3D visualization. ? Accessible over the Internet. ? Free of charge for universities, governmental agencies, regulatory bodies and NPOs.

  20. Development of peptoid-based ligands for the removal of cadmium from biological media

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Knight, Abigail S.; Zhou, Effie Y.; Francis, Matthew B.

    2015-05-14

    Cadmium poisoning poses a serious health concern due to cadmium's increasing industrial use, yet there is currently no recommended treatment. The selective coordination of cadmium in a biological environment—i.e. in the presence of serum ions, small molecules, and proteins—is a difficult task. To address this challenge, a combinatorial library of peptoid-based ligands has been evaluated to identify structures that selectively bind to cadmium in human serum with minimal chelation of essential metal ions. Eighteen unique ligands were identified in this screening procedure, and the binding affinity of each was measured using metal titrations monitored by UV-vis spectroscopy. To evaluate themore » significance of each chelating moiety, sequence rearrangements and substitutions were examined. Analysis of a metal–ligand complex by NMR spectroscopy highlighted the importance of particular residues. Depletion experiments were performed in serum mimetics and human serum with exogenously added cadmium. These depletion experiments were used to compare and demonstrate the ability of these peptoids to remove cadmium from blood-like mixtures. In one of these depletion experiments, the peptoid sequence was able to deplete the cadmium to a level comparable to the reported acute toxicity limit. Evaluation of the metal selectivity in buffered solution and in human serum was performed to verify minimal off-target binding. These studies highlight a screening platform for the identification of metal–ligands that are capable of binding in a complex environment. They additionally demonstrate the potential utility of biologically-compatible ligands for the treatment of heavy metal poisoning.« less

  1. Comprehensive Mechanisms for Combustion Chemistry: An Experimental and Numerical Study with Emphasis on Applied Sensitivity Analysis

    SciTech Connect (OSTI)

    Dryer, Frederick L.

    2009-04-10

    This project was an integrated experimental/numerical effort to study pyrolysis and oxidation reactions and mechanisms for small-molecule hydrocarbon structures under conditions representative of combustion environments. The experimental aspects of the work were conducted in large-diameter flow reactors, at 0.3 to 18 atm pressure, 500 to 1100 K temperature, and 10-2 to 2 seconds reaction time. Experiments were also conducted to determine reference laminar flame speeds using a premixed laminar stagnation flame experiment and particle image velocimetry, as well as pressurized bomb experiments. Flow reactor data for oxidation experiments include: (1)adiabatic/isothermal species time-histories of a reaction under fixed initial pressure, temperature, and composition; to determine the species present after a fixed reaction time, initial pressure; (2)species distributions with varying initial reaction temperature; (3)perturbations of a well-defined reaction systems (e.g. CO/H2/O2 or H2/O2)by the addition of small amounts of an additive species. Radical scavenging techniques are applied to determine unimolecular decomposition rates from pyrolysis experiments. Laminar flame speed measurements are determined as a function of equivalence ratio, dilution, and unburned gas temperature at 1 atm pressure. Hierarchical, comprehensive mechanistic construction methods were applied to develop detailed kinetic mechanisms which describe the measurements and literature kinetic data. Modeling using well-defined and validated mechanisms for the CO/H2/Oxidant systems and perturbations of oxidation experiments by small amounts of additives were also used to derive absolute reaction rates and to investigate the compatibility of published elementary kinetic and thermochemical information. Numerical tools were developed and applied to assess the importance of individual elementary reactions to the predictive performance of the developed mechanisms and to assess the uncertainties in elementary rate constant evaluations.

  2. High-Throughput Genetic Analysis and Combinatorial Chiral Separations Based on Capillary Electrophoresis

    SciTech Connect (OSTI)

    Wenwan Zhong

    2003-08-05

    Capillary electrophoresis (CE) offers many advantages over conventional analytical methods, such as speed, simplicity, high resolution, low cost, and small sample consumption, especially for the separation of enantiomers. However, chiral method developments still can be time consuming and tedious. They designed a comprehensive enantioseparation protocol employing neutral and sulfated cyclodextrins as chiral selectors for common basic, neutral, and acidic compounds with a 96-capillary array system. By using only four judiciously chosen separation buffers, successful enantioseparations were achieved for 49 out of 54 test compounds spanning a large variety of pKs and structures. Therefore, unknown compounds can be screened in this manner to identify optimal enantioselective conditions in just one rn. In addition to superior separation efficiency for small molecules, CE is also the most powerful technique for DNA separations. Using the same multiplexed capillary system with UV absorption detection, the sequence of a short DNA template can be acquired without any dye-labels. Two internal standards were utilized to adjust the migration time variations among capillaries, so that the four electropherograms for the A, T, C, G Sanger reactions can be aligned and base calling can be completed with a high level of confidence. the CE separation of DNA can be applied to study differential gene expression as well. Combined with pattern recognition techniques, small variations among electropherograms obtained by the separation of cDNA fragments produced from the total RNA samples of different human tissues can be revealed. These variations reflect the differences in total RNA expression among tissues. Thus, this Ce-based approach can serve as an alternative to the DNA array techniques in gene expression analysis.

  3. The PD-1/PD-L1 complex resembles the antigen-binding Fv domains of antibodies and T cell receptors

    SciTech Connect (OSTI)

    Lin, David Yin-wei; Tanaka, Yoshimasa; Iwasaki, Masashi; Gittis, Apostolos G.; Su, Hua-Poo; Mikami, Bunzo; Okazaki, Taku; Honjo, Tasuku; Minato, Nagahiro; Garboczi, David N. (NIH); (Kyoto)

    2008-07-29

    Signaling through the programmed death 1 (PD-1) inhibitory receptor upon binding its ligand, PD-L1, suppresses immune responses against autoantigens and tumors and plays an important role in the maintenance of peripheral immune tolerance. Release from PD-1 inhibitory signaling revives 'exhausted' virus-specific T cells in chronic viral infections. Here we present the crystal structure of murine PD-1 in complex with human PD-L1. PD-1 and PD-L1 interact through the conserved front and side of their Ig variable (IgV) domains, as do the IgV domains of antibodies and T cell receptors. This places the loops at the ends of the IgV domains on the same side of the PD-1/PD-L1 complex, forming a surface that is similar to the antigen-binding surface of antibodies and T cell receptors. Mapping conserved residues allowed the identification of residues that are important in forming the PD-1/PD-L1 interface. Based on the structure, we show that some reported loss-of-binding mutations involve the PD-1/PD-L1 interaction but that others compromise protein folding. The PD-1/PD-L1 interaction described here may be blocked by antibodies or by designed small-molecule drugs to lower inhibitory signaling that results in a stronger immune response. The immune receptor-like loops offer a new surface for further study and potentially the design of molecules that would affect PD-1/PD-L1 complex formation and thereby modulate the immune response.

  4. Development of peptoid-based ligands for the removal of cadmium from biological media

    SciTech Connect (OSTI)

    Knight, Abigail S.; Zhou, Effie Y.; Francis, Matthew B.

    2015-05-14

    Cadmium poisoning poses a serious health concern due to cadmium's increasing industrial use, yet there is currently no recommended treatment. The selective coordination of cadmium in a biological environmenti.e. in the presence of serum ions, small molecules, and proteinsis a difficult task. To address this challenge, a combinatorial library of peptoid-based ligands has been evaluated to identify structures that selectively bind to cadmium in human serum with minimal chelation of essential metal ions. Eighteen unique ligands were identified in this screening procedure, and the binding affinity of each was measured using metal titrations monitored by UV-vis spectroscopy. To evaluate the significance of each chelating moiety, sequence rearrangements and substitutions were examined. Analysis of a metalligand complex by NMR spectroscopy highlighted the importance of particular residues. Depletion experiments were performed in serum mimetics and human serum with exogenously added cadmium. These depletion experiments were used to compare and demonstrate the ability of these peptoids to remove cadmium from blood-like mixtures. In one of these depletion experiments, the peptoid sequence was able to deplete the cadmium to a level comparable to the reported acute toxicity limit. Evaluation of the metal selectivity in buffered solution and in human serum was performed to verify minimal off-target binding. These studies highlight a screening platform for the identification of metalligands that are capable of binding in a complex environment. They additionally demonstrate the potential utility of biologically-compatible ligands for the treatment of heavy metal poisoning.

  5. Inhibition of aminoacylase 3 protects rat brain cortex neuronal cells from the toxicity of 4-hydroxy-2-nonenal mercapturate and 4-hydroxy-2-nonenal

    SciTech Connect (OSTI)

    Tsirulnikov, Kirill; Abuladze, Natalia; Bragin, Anatol; Brain Research Institute, University of California at Los Angeles, CA 90095 ; Faull, Kym; Department of Psychiatry and Biobehavioral Sciences, University of California at Los Angeles, CA 90095; Pasarow Mass Spectrometry Laboratory, University of California at Los Angeles, CA 90095 ; Cascio, Duilio; Damoiseaux, Robert; Schibler, Matthew J.; Pushkin, Alexander

    2012-09-15

    4-Hydroxy-2-nonenal (4HNE) and acrolein (ACR) are highly reactive neurotoxic products of lipid peroxidation that are implicated in the pathogenesis and progression of Alzheimer's and Parkinson's diseases. Conjugation with glutathione (GSH) initiates the 4HNE and ACR detoxification pathway, which generates the mercapturates of 4HNE and ACR that can be excreted. Prior work has shown that the efficiency of the GSH-dependent renal detoxification of haloalkene derived mercapturates is significantly decreased upon their deacetylation because of rapid transformation of the deacetylated products into toxic compounds mediated by ?-lyase. The enzymes of the GSH-conjugation pathway and ?-lyases are expressed in the brain, and we hypothesized that a similar toxicity mechanism may be initiated in the brain by the deacetylation of 4HNE- and ACR-mercapturate. The present study was performed to identify an enzyme(s) involved in 4HNE- and ACR-mercapturate deacetylation, characterize the brain expression of this enzyme and determine whether its inhibition decreases 4HNE and 4HNE-mercapturate neurotoxicity. We demonstrated that of two candidate deacetylases, aminoacylases 1 (AA1) and 3 (AA3), only AA3 efficiently deacetylates both 4HNE- and ACR-mercapturate. AA3 was further localized to neurons and blood vessels. Using a small molecule screen we generated high-affinity AA3 inhibitors. Two of them completely protected rat brain cortex neurons expressing AA3 from the toxicity of 4HNE-mercapturate. 4HNE-cysteine (4HNE-Cys) was also neurotoxic and its toxicity was mostly prevented by a ?-lyase inhibitor, aminooxyacetate. The results suggest that the AA3 mediated deacetylation of 4HNE-mercapturate may be involved in the neurotoxicity of 4HNE.

  6. Bio-distribution and metabolic paths of silica coated CdSeS quantum dots

    SciTech Connect (OSTI)

    Chen Zhen; Chen Hu; Meng Huan; Xing Gengmei Gao Xueyun; Sun Baoyun; Shi Xiaoli; Yuan Hui; Zhang Chengcheng; Liu Ru; Zhao Feng

    2008-08-01

    With the rapid development of quantum dot (QD) technology, water-soluble QDs have the prospect of being used as a biological probe for specific diagnoses, but their biological behaviors in vivo are little known. Our recent in vivo studies concentrated on the bio-kinetics of QDs coated by hydroxyl group modified silica networks (the QDs are 21.3 {+-} 2.0 nm in diameter and have maximal emission at 570 nm). Male ICR mice were intravenously given the water-soluble QDs with a single dose of 5 nmol/mouse. Inductively coupled plasma-mass spectrometry was used to measure the {sup 111}Cd content to indicate the concentration of QDs in plasma, organs, and excretion samples collected at predetermined time intervals. Meanwhile, the distribution and aggregation state of QDs in tissues were also investigated by pathological examination and differential centrifugation. The plasma half-life and clearance of QDs were 19.8 {+-} 3.2 h and 57.3 {+-} 9.2 ml/h/kg, respectively. The liver and kidney were the main target organs for QDs. The QDs metabolized in three paths depending on their distinct aggregated states in vivo. A fraction of free QDs, maintaining their original form, could be filtered by glomerular capillaries and excreted via urine as small molecules within five days. Most QDs bound to protein and aggregated into larger particles that were metabolized in the liver and excreted via feces in vivo. After five days, 8.6% of the injected dose of aggregated QDs still remained in hepatic tissue and it was difficult for this fraction to clear.

  7. Structures of Human Cyctochrome P450 2E1: Insights Into the Binding of Inhibitors And Both Small Molecular Weight And Fatty Acid Substrates

    SciTech Connect (OSTI)

    Porubsky, P.R.; Meneely, K.M.; Scott, E.E.

    2009-05-21

    Human microsomal cytochrome P-450 2E1 (CYP2E1) monooxygenates >70 low molecular weight xenobiotic compounds, as well as much larger endogenous fatty acid signaling molecules such as arachidonic acid. In the process, CYP2E1 can generate toxic or carcinogenic compounds, as occurs with acetaminophen overdose, nitrosamines in cigarette smoke, and reactive oxygen species from uncoupled catalysis. Thus, the diverse roles that CYP2E1 has in normal physiology, toxicity, and drug metabolism are related to its ability to metabolize diverse classes of ligands, but the structural basis for this was previously unknown. Structures of human CYP2E1 have been solved to 2.2 {angstrom} for an indazole complex and 2.6 {angstrom} for a 4-methylpyrazole complex. Both inhibitors bind to the heme iron and hydrogen bond to Thr{sup 303} within the active site. Complementing its small molecular weight substrates, the hydrophobic CYP2E1 active site is the smallest yet observed for a human cytochrome P-450. The CYP2E1 active site also has two adjacent voids: one enclosed above the I helix and the other forming a channel to the protein surface. Minor repositioning of the Phe{sup 478} aromatic ring that separates the active site and access channel would allow the carboxylate of fatty acid substrates to interact with conserved {sup 216}QXXNN{sup 220} residues in the access channel while positioning the hydrocarbon terminus in the active site, consistent with experimentally observed {omega}-1 hydroxylation of saturated fatty acids. Thus, these structures provide insights into the ability of CYP2E1 to effectively bind and metabolize both small molecule substrates and fatty acids.

  8. The structure and reactivity of adsorbates on stepped Rh and Pt surfaces investigated by LEED, HREELS, TPD, XPS and STM

    SciTech Connect (OSTI)

    Batteas, J.D. |

    1995-06-01

    Defects on surfaces such as steps play an important role in surface chemistry. In order to obtain an understanding of the influence of steps in surface chemical reactions, the structure and reactivity of small molecules (O{sub 2}, CO, H{sub 2}S, and C{sub 2}H{sub 4}) on atomically stepped surfaces of RH and Pt have been investigated. The detailed structures of CO and oxygen bonded to the Rh(110) surface were determined. The CO molecules bond near the short bridge sites with the CO molecular axis tilted approximately 24{degree} from the surface normal. Oxygen atoms are bound asymmetrically in the 3-fold fcc hollow-sites to the (111) facets of the steps. The interactions of CO and oxygen on the Rh(311) surface were examined. The reaction of CO with the ordered phases of O shows two distinct reaction channels, a low temperature reaction limited channel (200 K) and a high temperature diffusion limited channel (350 K). Models of the reaction geometry and dynamics are proposed. The thermal decomposition of ethylene was examined on the Rh(311) surface. The stable decomposition species (C{sub 2}H, CH and C{sub 2}) are formed near 300 K, approximately 100 K lower on the stepped Rh(311) than on the flatter Rh(111) surface. The formation of these species at lower temperatures is attributed to the stepped nature of the surface. Finally, in situ STM was used to examine surface structural changes of a stepped Pt(111) crystal under coadsorption of sulfur and CO. This is the first direct evidence for a new mechanism by which a surface covered with an unreactive, strongly chemisorbed overlayer can form new sites, for bonding and reactions to occur, by massive surface restructuring at the step edges. This new surface phenomenon answers some of the puzzles of metal surface catalysis and its implications are described. 278 refs.

  9. Tricyclic GyrB/ParE (TriBE) Inhibitors. A new class of broad-spectrum dual-targeting antibacterial agents

    SciTech Connect (OSTI)

    Tari, Leslie W.; Li, Xiaoming; Trzoss, Michael; Bensen, Daniel C.; Chen, Zhiyong; Lam, Thanh; Zhang, Junhu; Lee, Suk Joong; Hough, Grayson; Phillipson, Doug; Akers-Rodriguez, Suzanne; Cunningham, Mark L.; Kwan, Bryan P.; Nelson, Kirk J.; Castellano, Amanda; Locke, Jeff B.; Brown-Driver, Vickie; Murphy, Timothy M.; Ong, Voon S.; Pillar, Chris M.; Shinabarger, Dean L.; Nix, Jay; Lightstone, Felice C.; Wong, Sergio E.; Nguyen, Toan B.; Shaw, Karen J.; Finn, John

    2013-12-26

    Increasing resistance to every major class of antibiotics and a dearth of novel classes of antibacterial agents in development pipelines has created a dwindling reservoir of treatment options for serious bacterial infections. The bacterial type IIA topoisomerases, DNA gyrase and topoisomerase IV, are validated antibacterial drug targets with multiple prospective drug binding sites, including the catalytic site targeted by the fluoroquinolone antibiotics. Growing resistance to fluoroquinolones, frequently mediated by mutations in the drug-binding site, is increasingly limiting the utility of this antibiotic class, prompting the search for other inhibitor classes that target different sites on the topoisomerase complexes. The highly conserved ATP-binding subunits of DNA gyrase (GyrB) and topoisomerase IV (ParE) have long been recognized as excellent candidates for the development of dual-targeting antibacterial agents with broad-spectrum potential. However, to date, no natural product or small molecule inhibitors targeting these sites have succeeded in the clinic, and no inhibitors of these enzymes have yet been reported with broad-spectrum antibacterial activity encompassing the majority of Gram-negative pathogens. Using structure-based drug design (SBDD), we have created a novel dual-targeting pyrimidoindole inhibitor series with exquisite potency against GyrB and ParE enzymes from a broad range of clinically important pathogens. Inhibitors from this series demonstrate potent, broad-spectrum antibacterial activity against Gram-positive and Gram-negative pathogens of clinical importance, including fluoroquinolone resistant and multidrug resistant strains. Moreover, lead compounds have been discovered with clinical potential; they are well tolerated in animals, and efficacious in Gram-negative infection models.

  10. Inhibition of Axl improves the targeted therapy against ALK-mutated neuroblastoma

    SciTech Connect (OSTI)

    Xu, Fei; Li, Hongling; Sun, Yong

    2014-11-28

    Highlights: • First reported Axl is co-expressed with ALK in neuroblastoma tissues and cell lines. • Axl activation promotes cell growth and impairs the efficiency of ALK inhibitor. • Further found silence of Axl leads to increased sensitivity to ALK inhibitors. • Axl inhibitor promotes the efficiency of targeted therapy in vitro and in vivo. • Axl activation should be considered in the clinical application of ALK inhibitors. - Abstract: Neuroblastoma (NB) patients harboring mutated ALK can be expected to potentially benefit from targeted therapy based on ALK tyrosine kinase inhibitor (TKI), such as crizotinib and ceritinib. However, the effect of the treatment varies with different individuals, although with the same genic changes. Axl receptor tyrosine kinase is expressed in a variety of human cancers, but little data are reported in NB, particularly in which carrying mutated ALK. In this study, we focus on the roles of Axl in ALK-mutated NB for investigating rational therapeutic strategy. We found that Axl is expressed in ALK-positive NB tissues and cell lines, and could be effectively activated by its ligand GAS6. Ligand-dependent Axl activation obviously rescued crizotinib-mediated suppression of cell proliferation in ALK-mutated NB cells. Genetic inhibition of Axl with specific small interfering RNA markedly increased the sensitivity of cells to ALK-TKIs. Furthermore, a small-molecule inhibitor of Axl significantly enhanced ALK-targeted therapy, as an increased frequency of apoptosis was observed in NB cells co-expressing ALK and Axl. Taken together, our results demonstrated that activation of Axl could lead to insensitivity to ALK inhibitors, and dual inhibition of ALK and Axl might be a potential therapeutic strategy against ALK-mutated NB.

  11. Chemical Control of Charge Trapping and Charge Transfer Processes at the Organic-Inorganic Interface within Quantum Dot-Organic Complexes

    SciTech Connect (OSTI)

    Weiss, Emily A.

    2015-11-06

    Within the research program funded through the Early Career Research Award we designed complexes of colloidal semiconductor quantum dots (QDs) and organic molecules in which the interfacial chemistry controls the electronic structure and dynamics of the excitonic state of the QD. The program included two main projects; (1) investigation of the mechanisms by which organic surfactants control the quantum confinement of excitonic charge carriers; and (2) development of models for electron transfer between QDs and adsorbed molecules as a function of interfacial chemistry. This project was extremely successful in that our achievements in those two areas addressed the great majority of questions we outlined in the original proposal and answered questions I did not think to ask in that original proposal. Our work led to the discovery of exciton delocalizing ligands, which change the electronic structure of colloidal semiconductor nanocrystals by altering, with small synthetic modifications to their surfaces, their most defining characteristic the quantum confinement of their excited states. It also led to detailed, quantitative descriptions of how the surface chemistry of a QD dictates, thermodynamically and kinetically, the probability of exchange of electrons between the QD and a small molecule. We used two of the three major techniques in the proposal (transient photoluminescence and transient absorption). Electrogenerated chemiluminescence was also proposed, but was too technically difficult with these systems to be useful. Instead, NMR spectroscopy emerged as a major analytical tool in our studies. With the fundamental advancements we made with this project, we believe that we can design QDs to be the next great class of visible-light photocatalysts.

  12. Polymer filtration systems for dilute metal ion recovery

    SciTech Connect (OSTI)

    Smith, B.F.; Robison, T.W.; Jarvinen, G.D.

    1998-12-01

    Scientists at Los Alamos National Laboratory have developed a metal recovery system that meets the global treatment demands for all kinds of industrial and metal-processing streams. The Polymer Filtration (PF) System--a process that is easily operated and robust--offers metal-finishing businesses a convenient and inexpensive way to recover and recycle metal ions in-house, thus reducing materials costs, waste removal costs, and industrial liability. As a valuable economic and environmental asset, the PF System has been named a winner of a 1995 R and D 100 Award. These awards are presented annually by R and D Magazine to the one hundred most significant technical innovations of the year. The PF System is based on the use of water-soluble metal-binding polymers and on advanced ultrafiltration membranes. Customers for this technology will receive new soluble polymers, especially formulated for their waste stream, and the complete PF processing unit: a reaction reservoir, pumps, plumbing, controls, and the advanced ultrafiltration membranes, all in a skid mounted frame. Metal-bearing waste water is treated in the reaction reservoir, where the polymer binds with the metal ions under balanced acid/base conditions. The reservoir fluid is then pumped through the ultrafiltration system--a cartridge packed with ultrafiltration membranes shaped in hollow fibers. As the fluid travels inside the fiber, water and other small molecules--simple salts such as calcium and sodium, for example--pass through the porous membrane walls of the fibers and are discharged through the outlet as permeate. The polymer-bound metal, which is too large to pass through the pores, is both purified and concentrated inside the hollow fibers and is returned to the fluid reservoir for further waste water treatment.

  13. Summary report : universal fuel processor.

    SciTech Connect (OSTI)

    Coker, Eric Nicholas; Rice, Steven F.; Kemp, Richard Alan; Stewart, Constantine A.; Miller, James Edward; Cornelius, Christopher James; Staiger, Chad Lynn; Pickett, Lyle M.

    2008-01-01

    The United States produces only about 1/3 of the more than 20 million barrels of petroleum that it consumes daily. Oil imports into the country are roughly equivalent to the amount consumed in the transportation sector. Hence the nation in general, and the transportation sector in particular, is vulnerable to supply disruptions and price shocks. The situation is anticipated to worsen as the competition for limited global supplies increases and oil-rich nations become increasingly willing to manipulate the markets for this resource as a means to achieve political ends. The goal of this project was the development and improvement of technologies and the knowledge base necessary to produce and qualify a universal fuel from diverse feedstocks readily available in North America and elsewhere (e.g. petroleum, natural gas, coal, biomass) as a prudent and positive step towards mitigating this vulnerability. Three major focus areas, feedstock transformation, fuel formulation, and fuel characterization, were identified and each was addressed. The specific activities summarized herein were identified in consultation with industry to set the stage for collaboration. Two activities were undertaken in the area of feedstock transformation. The first activity focused on understanding the chemistry and operation of autothermal reforming, with an emphasis on understanding, and therefore preventing, soot formation. The second activity was focused on improving the economics of oxygen production, particularly for smaller operations, by integrating membrane separations with pressure swing adsorption. In the fuel formulation area, the chemistry of converting small molecules readily produced from syngas directly to fuels was examined. Consistent with the advice from industry, this activity avoided working on improving known approaches, giving it an exploratory flavor. Finally, the fuel characterization task focused on providing a direct and quantifiable comparison of diesel fuel and JP-8.

  14. Chemical Technology Division annual technical report, 1990

    SciTech Connect (OSTI)

    Not Available

    1991-05-01

    Highlights of the Chemical Technology (CMT) Division's activities during 1990 are presented. In this period, CMT conducted research and development in the following areas: (1) electrochemical technology, including advanced batteries and fuel cells; (2) technology for coal- fired magnetohydrodynamics and fluidized-bed combustion; (3) methods for recovery of energy from municipal waste and techniques for treatment of hazardous organic waste; (4) the reaction of nuclear waste glass and spent fuel under conditions expected for a high-level waste repository; (5) processes for separating and recovering transuranic elements from nuclear waste streams, concentrating plutonium solids in pyrochemical residues by aqueous biphase extraction, and treating natural and process waters contaminated by volatile organic compounds; (6) recovery processes for discharged fuel and the uranium blanket in the Integral Fast Reactor (IFR); (7) processes for removal of actinides in spent fuel from commercial water-cooled nuclear reactors and burnup in IFRs; and (8) physical chemistry of selected materials in environments simulating those of fission and fusion energy systems. The Division also has a program in basic chemistry research in the areas of fluid catalysis for converting small molecules to desired products; materials chemistry for superconducting oxides and associated and ordered solutions at high temperatures; interfacial processes of importance to corrosion science, high-temperature superconductivity, and catalysis; and the geochemical processes responsible for trace-element migration within the earth's crust. The Analytical Chemistry Laboratory in CMT provides a broad range of analytical chemistry support services to the scientific and engineering programs at Argonne National Laboratory (ANL). 66 refs., 69 figs., 6 tabs.

  15. Chemical Technology Division annual technical report 1989

    SciTech Connect (OSTI)

    Not Available

    1990-03-01

    Highlights of the Chemical Technology (CMT) Division's activities during 1989 are presented. In this period, CMT conducted research and development in the following areas: (1) electrochemical technology, including high-performance batteries (mainly lithium/iron sulfide and sodium/metal chloride), aqueous batteries (lead-acid and nickel/iron), and advanced fuel cells with molten carbonate and solid oxide electrolytes: (2) coal utilization, including the heat and seed recovery technology for coal-fired magnetohydrodynamics plants and the technology for fluidized-bed combustion; (3) methods for recovery of energy from municipal waste and techniques for treatment of hazardous organic waste; (4) nuclear technology related to a process for separating and recovering transuranic elements from nuclear waste and for producing {sup 99}Mo from low-enriched uranium targets, the recovery processes for discharged fuel and the uranium blanket in a sodium-cooled fast reactor (the Integral Fast Reactor), and waste management; and (5) physical chemistry of selected materials in environments simulating those of fission and fusion energy systems. The Division also has a program in basic chemistry research in the areas of fluid catalysis for converting small molecules to desired products; materials chemistry for superconducting oxides and associated and ordered solutions at high temperatures; interfacial processes of importance to corrosion science, high-temperature superconductivity, and catalysis; and the geochemical processes responsible for trace-element migration within the earth's crust. The Division continued to be administratively responsible for and the major user of the Analytical Chemistry Laboratory at Argonne National Laboratory (ANL).

  16. Chemical technology division: Annual technical report 1987

    SciTech Connect (OSTI)

    Not Available

    1988-05-01

    Highlights of the Chemical Technology (CMT) Division's activities during 1987 are presented. In this period, CMT conducted research and development in the following areas: (1) high-performance batteries--mainly lithium-alloy/metal sulfide and sodium/sulfur; (2) aqueous batteries (lead-acid, nickel/iron, etc.); (3) advanced fuel cells with molten carbonate or solid oxide electrolytes; (4) coal utilization, including the heat and seed recovery technology for coal-fired magnetohydrodynamics plants and the technology for fluidized-bed combustion; (5) methods for the electromagnetic continuous casting of steel sheet and for the purification of ferrous scrap; (6) methods for recovery of energy from municipal waste and techniques for treatment of hazardous organic waste; (7) nuclear technology related to a process for separating and recovering transuranic elements from nuclear waste, the recovery processes for discharged fuel and the uranium blanket in a sodium-cooled fast reactor, and waste management; and (8) physical chemistry of selected materials in environments simulating those of fission and fusion energy systems. The Division also has a program in basic chemistry research in the areas of fluid catalysis for converting small molecules to desired products; materials chemistry for liquids and vapors at high temperatures; interfacial processes of importance to corrosion science, high-temperature superconductivity, and catalysis; the thermochemistry of various minerals; and the geochemical processes responsible for trace-element migration within the earth's crust. The Division continued to be the major user of the technical support provided by the Analytical Chemistry Laboratory at ANL. 54 figs., 9 tabs.

  17. Analytical Validation of Accelerator Mass Spectrometry for Pharmaceutical Development: the Measurement of Carbon-14 Isotope Ratio.

    SciTech Connect (OSTI)

    Keck, B D; Ognibene, T; Vogel, J S

    2010-02-05

    Accelerator mass spectrometry (AMS) is an isotope based measurement technology that utilizes carbon-14 labeled compounds in the pharmaceutical development process to measure compounds at very low concentrations, empowers microdosing as an investigational tool, and extends the utility of {sup 14}C labeled compounds to dramatically lower levels. It is a form of isotope ratio mass spectrometry that can provide either measurements of total compound equivalents or, when coupled to separation technology such as chromatography, quantitation of specific compounds. The properties of AMS as a measurement technique are investigated here, and the parameters of method validation are shown. AMS, independent of any separation technique to which it may be coupled, is shown to be accurate, linear, precise, and robust. As the sensitivity and universality of AMS is constantly being explored and expanded, this work underpins many areas of pharmaceutical development including drug metabolism as well as absorption, distribution and excretion of pharmaceutical compounds as a fundamental step in drug development. The validation parameters for pharmaceutical analyses were examined for the accelerator mass spectrometry measurement of {sup 14}C/C ratio, independent of chemical separation procedures. The isotope ratio measurement was specific (owing to the {sup 14}C label), stable across samples storage conditions for at least one year, linear over 4 orders of magnitude with an analytical range from one tenth Modern to at least 2000 Modern (instrument specific). Further, accuracy was excellent between 1 and 3 percent while precision expressed as coefficient of variation is between 1 and 6% determined primarily by radiocarbon content and the time spent analyzing a sample. Sensitivity, expressed as LOD and LLOQ was 1 and 10 attomoles of carbon-14 (which can be expressed as compound equivalents) and for a typical small molecule labeled at 10% incorporated with {sup 14}C corresponds to 30 fg equivalents. AMS provides an sensitive, accurate and precise method of measuring drug compounds in biological matrices.

  18. Comprehensive mechanisms for combustion chemistry: Experiment, modeling, and sensitivity analysis

    SciTech Connect (OSTI)

    Dryer, F.L.; Yetter, R.A.

    1993-12-01

    This research program is an integrated experimental/numerical effort to study pyrolysis and oxidation reactions and mechanisms for small-molecule hydrocarbon structures under conditions representative of combustion environments. The experimental aspects of the work are conducted in large diameter flow reactors, at pressures from one to twenty atmospheres, temperatures from 550 K to 1200 K, and with observed reaction times from 10{sup {minus}2} to 5 seconds. Gas sampling of stable reactant, intermediate, and product species concentrations provides not only substantial definition of the phenomenology of reaction mechanisms, but a significantly constrained set of kinetic information with negligible diffusive coupling. Analytical techniques used for detecting hydrocarbons and carbon oxides include gas chromatography (GC), and gas infrared (NDIR) and FTIR methods are utilized for continuous on-line sample detection of light absorption measurements of OH have also been performed in an atmospheric pressure flow reactor (APFR), and a variable pressure flow (VPFR) reactor is presently being instrumented to perform optical measurements of radicals and highly reactive molecular intermediates. The numerical aspects of the work utilize zero and one-dimensional pre-mixed, detailed kinetic studies, including path, elemental gradient sensitivity, and feature sensitivity analyses. The program emphasizes the use of hierarchical mechanistic construction to understand and develop detailed kinetic mechanisms. Numerical studies are utilized for guiding experimental parameter selections, for interpreting observations, for extending the predictive range of mechanism constructs, and to study the effects of diffusive transport coupling on reaction behavior in flames. Modeling using well defined and validated mechanisms for the CO/H{sub 2}/oxidant systems.

  19. Evaluation of the pharmacokinetics and cardiotoxicity of doxorubicin in rat receiving nilotinib

    SciTech Connect (OSTI)

    Zhou, Zhi-yong; Wan, Li-li; Yang, Quan-jun; Han, Yong-long; Li, Yan; Yu, Qi; Guo, Cheng; Li, Xiao

    2013-10-01

    Doxorubicin (DOX) is a potent chemotherapy drug with a narrow therapeutic window. Nilotinib, a small-molecule Bcr-Abl tyrosine kinase inhibitor, was reported to reverse multidrug resistance (MDR) mediated by P-glycoprotein (P-gp) transmembrane transporters. The present study aimed to investigate nilotinib's affection on the steady-state pharmacokinetics, disposition and cardiotoxicity of DOX. A total of 24 male SpragueDawley rats were randomized into four groups (6 in each) and received the following regimens: saline, intravenous DOX (5 mg/kg) alone, and DOX co-administrated with either 20 or 40 mg/kg nilotinib. Blood was withdrawn at 12 time points till 72 h after DOX injection and the concentrations of DOX and its metabolite doxorubicinol (DOXol) in serum and cardiac tissue were assayed by LCMSMS method. To determine the cardiotoxicity, the following parameters were investigated: creatine kinase, lactate dehydrogenase, malondialdehyde, and superoxide dismutase. Histopathological examination of heart section was carried out to evaluate the extent of cardiotoxicity after treatments. The results showed that pretreatment of 40 mg/kg nilotinib increased the AUC{sub 0t} and C{sub max} of DOX and DOXol. However, their accumulation in cardiac tissue was significantly decreased when compared with the group that received DOX alone. In addition, biochemical and histopathological results showed that 40 mg/kg nilotinib reduced the cardiotoxicity induced by DOX administration. In conclusion, co-administration of nilotinib increased serum exposure, but significantly decreased the accumulation of DOX in cardiac tissue. Consistent with in vitro profile, oral dose of 40 mg/kg nilotinib significantly decreased the cardiotoxicity of DOX in rat by enhancing P-gp activity in the heart.

  20. Reactivation of AKT signaling following treatment of cancer cells with PI3K inhibitors attenuates their antitumor effects

    SciTech Connect (OSTI)

    Dufour, Marc; Dormond-Meuwly, Anne; Pythoud, Catherine; Demartines, Nicolas; Dormond, Olivier

    2013-08-16

    Highlights: PI3K inhibitors inhibit AKT only transiently. Re-activation of AKT limits the anti-cancer effect of PI3K inhibitors. The results suggest to combine PI3K and AKT inhibitors in cancer therapy. -- Abstract: Targeting the phosphatidylinositol-3-kinase (PI3K) is a promising approach in cancer therapy. In particular, PI3K blockade leads to the inhibition of AKT, a major downstream effector responsible for the oncogenic activity of PI3K. However, we report here that small molecule inhibitors of PI3K only transiently block AKT signaling. Indeed, treatment of cancer cells with PI3K inhibitors results in a rapid inhibition of AKT phosphorylation and signaling which is followed by the reactivation of AKT signaling after 48 h as observed by Western blot. Reactivation of AKT signaling occurs despite effective inhibition of PI3K activity by PI3K inhibitors. In addition, wortmannin, a broad range PI3K inhibitor, did not block AKT reactivation suggesting that AKT signals independently of PI3K. In a therapeutical perspective, combining AKT and PI3K inhibitors exhibit stronger anti-proliferative and pro-apoptotic effects compared to AKT or PI3K inhibitors alone. Similarly, in a tumor xenograft mouse model, concomitant PI3K and AKT blockade results in stronger anti-cancer activity compared with either blockade alone. This study shows that PI3K inhibitors only transiently inhibit AKT which limits their antitumor activities. It also provides the proof of concept to combine PI3K inhibitors with AKT inhibitors in cancer therapy.

  1. Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

    SciTech Connect (OSTI)

    Morzan, Uriel N.; Ramrez, Francisco F.; Scherlis, Damin A. E-mail: mcgl@qb.ffyb.uba.ar; Lebrero, Mariano C. Gonzlez E-mail: mcgl@qb.ffyb.uba.ar

    2014-04-28

    This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrixrequired to propagate the electron dynamics, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code. The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data.

  2. Tricyclic GyrB/ParE (TriBE) Inhibitors. A new class of broad-spectrum dual-targeting antibacterial agents

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Tari, Leslie W.; Li, Xiaoming; Trzoss, Michael; Bensen, Daniel C.; Chen, Zhiyong; Lam, Thanh; Zhang, Junhu; Lee, Suk Joong; Hough, Grayson; Phillipson, Doug; et al

    2013-12-26

    Increasing resistance to every major class of antibiotics and a dearth of novel classes of antibacterial agents in development pipelines has created a dwindling reservoir of treatment options for serious bacterial infections. The bacterial type IIA topoisomerases, DNA gyrase and topoisomerase IV, are validated antibacterial drug targets with multiple prospective drug binding sites, including the catalytic site targeted by the fluoroquinolone antibiotics. Growing resistance to fluoroquinolones, frequently mediated by mutations in the drug-binding site, is increasingly limiting the utility of this antibiotic class, prompting the search for other inhibitor classes that target different sites on the topoisomerase complexes. The highlymore » conserved ATP-binding subunits of DNA gyrase (GyrB) and topoisomerase IV (ParE) have long been recognized as excellent candidates for the development of dual-targeting antibacterial agents with broad-spectrum potential. However, to date, no natural product or small molecule inhibitors targeting these sites have succeeded in the clinic, and no inhibitors of these enzymes have yet been reported with broad-spectrum antibacterial activity encompassing the majority of Gram-negative pathogens. Using structure-based drug design (SBDD), we have created a novel dual-targeting pyrimidoindole inhibitor series with exquisite potency against GyrB and ParE enzymes from a broad range of clinically important pathogens. Inhibitors from this series demonstrate potent, broad-spectrum antibacterial activity against Gram-positive and Gram-negative pathogens of clinical importance, including fluoroquinolone resistant and multidrug resistant strains. Moreover, lead compounds have been discovered with clinical potential; they are well tolerated in animals, and efficacious in Gram-negative infection models.« less

  3. Low-dimensional hyperthin FeS2 nanostructures for efficient and stable hydrogen evolution electrocatalysis

    SciTech Connect (OSTI)

    Jasion, Daniel; Qiao, Qiao; Barforoush, Joseph M.; Zhu, Yimei; Ren, Shenqiang; Leonard, Kevin C.

    2015-10-05

    We report a scalable, solution-processing method for synthesizing low-dimensional hyperthin FeS2 nanostructures, and we show that 2D FeS2 disc nanostructures are an efficient and stable hydrogen evolution electrocatalyst. By changing the Fe:S ratio in the precursor solution, we were able to preferentially synthesize either 1D wire or 2D disc nanostructures. The 2D FeS2 disc structure has the highest electrocatalytic activity for the hydrogen evolution reaction, comparable to platinum in neutral pH conditions. Moreover, the ability of the FeS2 nanostructures to generate hydrogen was confirmed by scanning electrochemical microscopy, and the 2D disc nanostructures were able to generate hydrogen for over 125 h.

  4. Interface engineering for efficient fullerene-free organic solar cells

    SciTech Connect (OSTI)

    Shivanna, Ravichandran; Narayan, K. S. E-mail: narayan@jncasr.ac.in; Rajaram, Sridhar E-mail: narayan@jncasr.ac.in

    2015-03-23

    We demonstrate the role of zinc oxide (ZnO) morphology and addition of an acceptor interlayer to achieve high efficiency fullerene-free bulk heterojunction inverted organic solar cells. Nanopatterning of the ZnO buffer layer enhances the effective light absorption in the active layer, and the insertion of a twisted perylene acceptor layer planarizes and decreases the electron extraction barrier. Along with an increase in current homogeneity, the reduced work function difference and selective transport of electrons prevent the accumulation of charges and decrease the electron-hole recombination at the interface. These factors enable an overall increase of efficiency to 4.6%, which is significant for a fullerene-free solution-processed organic solar cell.

  5. Thiophene fused azacoronenes: regioselective synthesis, self organization, charge transport, and its incorporation in conjugated polymers

    DOE Patents [OSTI]

    Liu, Yi; He, Bo

    2015-09-15

    A regioselective synthesis of an azacoronene fused with two peripheral thiophene groups has been realized through a concise synthetic route. The resulting thienoazacoronene (TAC) derivatives show high degree of self-organization in solution, in single crystals, in the bulk, and in spuncast thin films. Spuncast thin film field-effect transistors of the TACs exhibited mobilities up to 0.028 cm.sup.2V.sup.-1 S.sup.-1, which is among the top field effect mobilities for solution processed discotic materials. Organic photovoltaic devices using TAC-containing conjugated polymers as the donor material exhibited a high open-circuit voltage of 0.89 V, which was ascribable to TAC's low-lying highest occupied molecular orbital energy level.

  6. Enhanced optoelectronic quality of perovskite thin films with hypophosphorous acid for planar heterojunction solar cells

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Zhang, Wei; Pathak, Sandeep; Sakai, Nobuya; Stergiopoulos, Thomas; Nayak, Pabitra K.; Noel, Nakita K.; Haghighirad, Amir A.; Burlakov, Victor M.; deQuilettes, Dane W.; Sadhanala, Aditya; et al

    2015-11-30

    Solution-processed metal halide perovskite semiconductors, such as CH3NH3PbI3, have exhibited remarkable performance in solar cells, despite having non-negligible density of defect states. A likely candidate is halide vacancies within the perovskite crystals, or the presence of metallic lead, both generated due to the imbalanced I/Pb stoichiometry which could evolve during crystallization. Herein, we show that the addition of hypophosphorous acid (HPA) in the precursor solution can significantly improve the film quality, both electronically and topologically, and enhance the photoluminescence intensity, which leads to more efficient and reproducible photovoltaic devices. We demonstrate that the HPA can reduce the oxidized I2 backmore » into I-, and our results indicate that this facilitates an improved stoichiometry in the perovskite crystal and a reduced density of metallic lead.« less

  7. Doped hole transport layer for efficiency enhancement in planar heterojunction organolead trihalide perovskite solar cells

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Wang, Qi; Bi, Cheng; Huang, Jinsong

    2015-05-06

    We demonstrated the efficiency of a solution-processed planar heterojunction organometallic trihalide perovskite solar cell can be increased to 17.5% through doping the hole transporting layer for reducing the resistivity. Doped Poly(triaryl amine) (PTAA) by 2,3,5,6-Tetrafluoro-7,7,8,8-Tetracyanoquinodimethane (F4-TCNQ) reduced device series resistance by three-folds, increasing the device fill factor to 74%, open circuit voltage to 1.09 V without sacrificing the short circuit current. As a result, this study reveals that the high resistivity of currently broadly applied polymer hole transport layer limits the device efficiency, and points a new direction to improve the device efficiency.

  8. Enhanced optoelectronic quality of perovskite thin films with hypophosphorous acid for planar heterojunction solar cells

    SciTech Connect (OSTI)

    Zhang, Wei; Pathak, Sandeep; Sakai, Nobuya; Stergiopoulos, Thomas; Nayak, Pabitra K.; Noel, Nakita K.; Haghighirad, Amir A.; Burlakov, Victor M.; deQuilettes, Dane W.; Sadhanala, Aditya; Li, Wenzhe; Wang, Liduo; Ginger, David S.; Friend, Richard H.; Snaith, Henry J.

    2015-11-30

    Solution-processed metal halide perovskite semiconductors, such as CH3NH3PbI3, have exhibited remarkable performance in solar cells, despite having non-negligible density of defect states. A likely candidate is halide vacancies within the perovskite crystals, or the presence of metallic lead, both generated due to the imbalanced I/Pb stoichiometry which could evolve during crystallization. Herein, we show that the addition of hypophosphorous acid (HPA) in the precursor solution can significantly improve the film quality, both electronically and topologically, and enhance the photoluminescence intensity, which leads to more efficient and reproducible photovoltaic devices. We demonstrate that the HPA can reduce the oxidized I2 back into I-, and our results indicate that this facilitates an improved stoichiometry in the perovskite crystal and a reduced density of metallic lead.

  9. Vacuum-free laminated top electrode with conductive tapes for scalable manufacturing of efficient perovskite solar cells

    SciTech Connect (OSTI)

    Shao, Yuchuan; Wang, Qi; Dong, Qingfeng; Yuan, Yongbo; Huang, Jinsong

    2015-06-25

    The efficiency of organometal trihalide perovskites (OTP) solar cells have reached that parity of single crystal silicon, and its nature abundant raw material and solution-process capability promise a bright future for commercialization. However, the vacuum based techniques for metal electrode deposition and additional encapsulation layer increase the cost of the perovskite solar cells dramatically and impede their commercialization process. Here, we report a vacuum-free low temperature lamination technique to fabricate the top electrode by commercial conductive tapes (C-tape). The simple fabrication method yields good quality contact and high efficiency device of 12.7%. The C-tapes also encapsulated the devices effectively, resulting in greatly improved device stability. As a result, the combination of lamination of electrodes and encapsulation layers into a single step significantly reduce the cost of device fabrication.

  10. Direct Observation of Room-Temperature Polar Ordering in Colloidal GeTe Nanocrystals

    SciTech Connect (OSTI)

    Polking, Mark J.; Zheng, Haimei; Urban, Jeffrey J.; Milliron, Delia J.; Chan, Emory; Caldwell, Marissa A.; Raoux, Simone; Kisielowski, Christian F.; Ager III, Joel W.; Ramesh, Ramamoorthy; Alivisatos, A.P.

    2009-12-07

    Ferroelectrics and other materials that exhibit spontaneous polar ordering have demonstrated immense promise for applications ranging from non-volatile memories to microelectromechanical systems. However, experimental evidence of polar ordering and effective synthetic strategies for accessing these materials are lacking for low-dimensional nanomaterials. Here, we demonstrate the synthesis of size-controlled nanocrystals of the polar material germanium telluride (GeTe) using colloidal chemistry and provide the first direct evidence of room-temperature polar ordering in nanocrystals less than 5 nm in size using aberration-corrected transmission electron microscopy. Synchrotron x-ray diffraction and Raman studies demonstrate a sizeable polar distortion and a reversible size-dependent polar phase transition in these nanocrystals. The stability of polar ordering in solution-processible nanomaterials suggests an economical avenue to Tbit/in2-density non-volatile memory devices and other applications.

  11. Low-dimensional hyperthin FeS2 nanostructures for efficient and stable hydrogen evolution electrocatalysis

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Jasion, Daniel; Qiao, Qiao; Barforoush, Joseph M.; Zhu, Yimei; Ren, Shenqiang; Leonard, Kevin C.

    2015-10-05

    We report a scalable, solution-processing method for synthesizing low-dimensional hyperthin FeS2 nanostructures, and we show that 2D FeS2 disc nanostructures are an efficient and stable hydrogen evolution electrocatalyst. By changing the Fe:S ratio in the precursor solution, we were able to preferentially synthesize either 1D wire or 2D disc nanostructures. The 2D FeS2 disc structure has the highest electrocatalytic activity for the hydrogen evolution reaction, comparable to platinum in neutral pH conditions. Moreover, the ability of the FeS2 nanostructures to generate hydrogen was confirmed by scanning electrochemical microscopy, and the 2D disc nanostructures were able to generate hydrogen for overmore » 125 h.« less

  12. Shape-controlled narrow-gap SnTe nanostructures: From nanocubes to nanorods and nanowires

    SciTech Connect (OSTI)

    Guo, Shaojun; Andrew F. Fidler; He, Kai; Su, Dong; Chen, Gen; Lin, Qianglu; Pietryga, Jeffrey M.; Klimov, Victor I.

    2015-11-06

    In this study, the rational design and synthesis of narrow-gap colloidal semiconductor nanocrystals (NCs) is an important step toward the next generation of solution-processable photovoltaics, photodetectors, and thermoelectric devices. SnTe NCs are particularly attractive as a Pb-free alternative to NCs of narrow-gap lead chalcogenides. Previous synthetic efforts on SnTe NCs have focused on spherical nanoparticles. Here we report new strategies for synthesis of SnTe NCs with shapes tunable from highly monodisperse nanocubes, to nanorods (NRs) with variable aspect ratios, and finally to long, straight nanowires (NWs). Reaction at high temperature quickly forms thermodynamically favored nanocubes, but low temperatures lead to elongated particles. Transmission electron microscopy studies of reaction products at various stages of the synthesis reveal that the growth and shape-focusing of monodisperse SnTe nanocubes likely involves interparticle ripening, while directional growth of NRs and NWs may be initiated by particle dimerization via oriented attachment.

  13. Proton conducting sodium alginate electrolyte laterally coupled low-voltage oxide-based transistors

    SciTech Connect (OSTI)

    Liu, Yang Hui; Wan, Qing; Qiang Zhu, Li; Shi, Yi

    2014-03-31

    Solution-processed sodium alginate electrolyte film shows a high proton conductivity of ?5.5??10{sup ?3} S/cm and a high lateral electric-double-layer (EDL) capacitance of ?2.0??F/cm{sup 2} at room temperature with a relative humidity of 57%. Low-voltage in-plane-gate indium-zinc-oxide-based EDL transistors laterally gated by sodium alginate electrolytes are fabricated on glass substrates. The field-effect mobility, current ON/OFF ratio, and subthreshold swing of such EDL transistors are estimated to be 4.2 cm{sup 2} V{sup ?1} s{sup ?1}, 2.8??10{sup 6}, and 130?mV/decade, respectively. At last, a low-voltage driven resistor-load inverter is also demonstrated. Such in-plane-gate EDL transistors have potential applications in portable electronics and low-cost biosensors.

  14. Preparation of fullerene/glass composites

    DOE Patents [OSTI]

    Mattes, B.R.; McBranch, D.W.; Robinson, J.M.; Koskelo, A.C.; Love, S.P.

    1995-05-30

    Synthesis of fullerene/glass composites is described. A direct method for preparing solid solutions of C{sub 60} in silicon dioxide (SiO{sub 2}) glass matrices by means of sol-gel chemistry is described. In order to produce highly concentrated fullerene-sol-gel-composites it is necessary to increase the solubility of these ``guests`` in a delivery solvent which is compatible with the starter sol (receiving solvent). Sonication results in aggregate disruption by treatment with high frequency sound waves, thereby accelerating the rate of hydrolysis of the alkoxide precursor, and the solution process for the C{sub 60}. Depending upon the preparative procedure, C{sub 60} dispersed within the glass matrix as microcrystalline domains, or dispersed as true molecular solutions of C{sub 60} in a solid glass matrix, is generated by the present method.

  15. Preparation of fullerene/glass composites

    DOE Patents [OSTI]

    Mattes, Benjamin R.; McBranch, Duncan W.; Robinson, Jeanne M.; Koskelo, Aaron C.; Love, Steven P.

    1995-01-01

    Synthesis of fullerene/glass composites. A direct method for preparing solid solutions of C.sub.60 in silicon dioxide (SiO.sub.2) glass matrices by means of sol-gel chemistry is described. In order to produce highly concentrated fullerene-sol-gel-composites it is necessary to increase the solubility of these "guests" in a delivery solvent which is compatible with the starter sol (receiving solvent). Sonication results in aggregate disruption by treatment with high frequency sound waves, thereby accelerating the rate of hydrolysis of the alkoxide precursor, and the solution process for the C.sub.60. Depending upon the preparative procedure, C.sub.60 dispersed within the glass matrix as microcrystalline domains, or dispersed as true molecular solutions of C.sub.60 in a solid glass matrix, is generated by the present method.

  16. Confined cooperative self-assembly and synthesis of optically and electrically active nanostructures : final LDRD report

    SciTech Connect (OSTI)

    Coker, Eric Nicholas; Haddad, Raid Edward; Fan, Hongyou; Ta, Anh; Bai, Feng; Rodriguez, Mark Andrew; Huang, Jian Yu

    2011-10-01

    In this project, we developed a confined cooperative self-assembly process to synthesize one-dimensional (1D) j-aggregates including nanowires and nanorods with controlled diameters and aspect ratios. The facile and versatile aqueous solution process assimilates photo-active macrocyclic building blocks inside surfactant micelles, forming stable single-crystalline high surface area nanoporous frameworks with well-defined external morphology defined by the building block packing. Characterizations using TEM, SEM, XRD, N{sub 2} and NO sorption isotherms, TGA, UV-vis spectroscopy, and fluorescence imaging and spectroscopy indicate that the j-aggregate nanostructures are monodisperse and may further assemble into hierarchical arrays with multi-modal functional pores. The nanostructures exhibit enhanced and collective optical properties over the individual chromophores. This project was a small footprint research effort which, nonetheless, produced significant progress towards both the stated goal as well as unanticipated research directions.

  17. Hybrid Solar Cells with Prescribed Nanoscale Morphologies Based onHyperbranched Semiconductor Nanocrystals

    SciTech Connect (OSTI)

    Gur, Ilan; Fromer, Neil A.; Chen, Chih-Ping; Kanaras, AntoniosG.; Alivisatos, A. Paul

    2006-09-09

    In recent years, the search to develop large-area solar cells at low cost has led to research on photovoltaic (PV) systems based on nanocomposites containing conjugated polymers. These composite films can be synthesized and processed at lower costs and with greater versatility than the solid state inorganic semiconductors that comprise today's solar cells. However, the best nanocomposite solar cells are based on a complex architecture, consisting of a fine blend of interpenetrating and percolating donor and acceptor materials. Cell performance is strongly dependent on blend morphology, and solution-based fabrication techniques often result in uncontrolled and irreproducible blends, whose composite morphologies are difficult to characterize accurately. Here we incorporate 3-dimensional hyper-branched colloidal semiconductor nanocrystals in solution-processed hybrid organic-inorganic solar cells, yielding reproducible and controlled nanoscale morphology.

  18. Printable sensors for explosive detonation

    SciTech Connect (OSTI)

    Griffith, Matthew J. Cooling, Nathan A.; Elkington, Daniel C.; Belcher, Warwick J.; Dastoor, Paul C.; Muller, Elmar

    2014-10-06

    Here, we report the development of an organic thin film transistor (OTFT) based on printable solution processed polymers and employing a quantum tunnelling composite material as a sensor to convert the pressure wave output from detonation transmission tubing (shock tube) into an inherently amplified electronic signal for explosives initiation. The organic electronic detector allows detection of the signal in a low voltage operating range, an essential feature for sites employing live ordinances that is not provided by conventional electronic devices. We show that a 30-fold change in detector response is possible using the presented detector assembly. Degradation of the OTFT response with both time and repeated voltage scans was characterised, and device lifetime is shown to be consistent with the requirements for on-site printing and usage. The integration of a low cost organic electronic detector with inexpensive shock tube transmission fuse presents attractive avenues for the development of cheap and simple assemblies for precisely timed initiation of explosive chains.

  19. Tunable electrical conductivity in oriented thin films of tetrathiafulvalene-based covalent organic framework

    SciTech Connect (OSTI)

    Cai, SL; Zhang, YB; Pun, AB; He, B; Yang, JH; Toma, FM; Sharp, ID; Yaghi, OM; Fan, J; Zheng, SR; Zhang, WG; Liu, Y

    2014-09-16

    Despite the high charge-carrier mobility in covalent organic frameworks (COFs), the low intrinsic conductivity and poor solution processability still impose a great challenge for their applications in flexible electronics. We report the growth of oriented thin films of a tetrathiafulvalene-based COF (TTF-COF) and its tunable doping. The porous structure of the crystalline TTF-COF thin film allows the diffusion of dopants such as I-2 and tetracyanoquinodimethane (TCNQ) for redox reactions, while the closely packed 2D grid sheets facilitate the cross-layer delocalization of thus-formed TTF radical cations to generate more conductive mixed-valence TTF species, as is verified by UV-vis-NIR and electron paramagnetic resonance spectra. Conductivity as high as 0.28 S m(-1) is observed for the doped COF thin films, which is three orders of magnitude higher than that of the pristine film and is among the highest for COF materials.

  20. Vacuum-free laminated top electrode with conductive tapes for scalable manufacturing of efficient perovskite solar cells

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Shao, Yuchuan; Wang, Qi; Dong, Qingfeng; Yuan, Yongbo; Huang, Jinsong

    2015-06-25

    The efficiency of organometal trihalide perovskites (OTP) solar cells have reached that parity of single crystal silicon, and its nature abundant raw material and solution-process capability promise a bright future for commercialization. However, the vacuum based techniques for metal electrode deposition and additional encapsulation layer increase the cost of the perovskite solar cells dramatically and impede their commercialization process. Here, we report a vacuum-free low temperature lamination technique to fabricate the top electrode by commercial conductive tapes (C-tape). The simple fabrication method yields good quality contact and high efficiency device of 12.7%. The C-tapes also encapsulated the devices effectively, resultingmore » in greatly improved device stability. As a result, the combination of lamination of electrodes and encapsulation layers into a single step significantly reduce the cost of device fabrication.« less

  1. Plastic neutron detectors.

    SciTech Connect (OSTI)

    Wilson, Tiffany M.S; King, Michael J.; Doty, F. Patrick

    2008-12-01

    This work demonstrated the feasibility and limitations of semiconducting {pi}-conjugated organic polymers for fast neutron detection via n-p elastic scattering. Charge collection in conjugated polymers in the family of substituted poly(p-phenylene vinylene)s (PPV) was evaluated using band-edge laser and proton beam ionization. These semiconducting materials can have high H/C ratio, wide bandgap, high resistivity and high dielectric strength, allowing high field operation with low leakage current and capacitance noise. The materials can also be solution cast, allowing possible low-cost radiation detector fabrication and scale-up. However, improvements in charge collection efficiency are necessary in order to achieve single particle detection with a reasonable sensitivity. The work examined processing variables, additives and environmental effects. Proton beam exposure was used to verify particle sensitivity and radiation hardness to a total exposure of approximately 1 MRAD. Conductivity exhibited sensitivity to temperature and humidity. The effects of molecular ordering were investigated in stretched films, and FTIR was used to quantify the order in films using the Hermans orientation function. The photoconductive response approximately doubled for stretch-aligned films with the stretch direction parallel to the electric field direction, when compared to as-cast films. The response was decreased when the stretch direction was orthogonal to the electric field. Stretch-aligned films also exhibited a significant sensitivity to the polarization of the laser excitation, whereas drop-cast films showed none, indicating improved mobility along the backbone, but poor {pi}-overlap in the orthogonal direction. Drop-cast composites of PPV with substituted fullerenes showed approximately a two order of magnitude increase in photoresponse, nearly independent of nanoparticle concentration. Interestingly, stretch-aligned composite films showed a substantial decrease in photoresponse with increasing stretch ratio. Other additives examined, including small molecules and cosolvents, did not cause any significant increase in photoresponse. Finally, we discovered an inverse-geometric particle track effect wherein increased track lengths created by tilting the detector off normal incidence resulted in decreased signal collection. This is interpreted as a trap-filling effect, leading to increased carrier mobility along the particle track direction. Estimated collection efficiency along the track direction was near 20 electrons/micron of track length, sufficient for particle counting in 50 micron thick films.

  2. Final Technical Report "Catalytic Hydrogenation of Carbon Monoxide and Olefin Oxidation" Grant number : DE-FG02-86ER13615

    SciTech Connect (OSTI)

    Wayland, B.B.

    2009-08-31

    Title: Catalytic Hydrogenation of Carbon Monoxide and Olefin Oxidation Grant No. DE-FG02-86ER13615 PI: Wayland, B. B. (wayland@sas.upenn.edu) Abstract Development of new mechanistic strategies and catalyst materials for activation of CO, H2, CH4, C2H4, O2, and related substrates relevant to the conversion of carbon monoxide, alkanes, and alkenes to organic oxygenates are central objectives encompassed by this program. Design and synthesis of metal complexes that manifest reactivity patterns associated with potential pathways for the hydrogenation of carbon monoxide through metallo-formyl (M-CHO), dimetal ketone (M-C(O)-M), and dimetal dionyl (M-C(O)-C(O)-M) species is one major focus. Hydrocarbon oxidation using molecular oxygen is a central goal for methane activation and functionalization as well as regioselective oxidation of olefins. Discovery of new reactivity patterns and control of selectivity are pursued through designing new metal complexes and adjusting reaction conditions. Variation of reaction media promotes distinct reaction pathways that control both reaction rates and selectivities. Dimetalloradical diporphyrin complexes preorganize transition states for substrate reactions that involve two metal centers and manifest large rate increases over mono-metalloradical reactions of hydrogen, methane, and other small molecule substrates. Another broad goal and recurring theme of this program is to contribute to the thermodynamic database for a wide scope of organo-metal transformations in a range of reaction media. One of the most complete descriptions of equilibrium thermodynamics for organometallic reactions in water and methanol is emerging from the study of rhodium porphyrin substrate reactions in aqueous and alcoholic media. Water soluble group nine metalloporphyrins manifest remarkably versatile substrate reactivity in aqueous and alcoholic media which includes producing rhodium formyl (Rh-CHO) and hydroxy methyl (Rh-CH2OH) species. Exploratory directions for this program include expending new strategies for anti-Markovnikov addition of water, alcohols, and amines with olefins, developing catalytic reactions of CO to give formamides and formic esters, and evaluating the potential for coupling reactions of CO to produce organic building blocks.

  3. Probing Interactions in Complex Molecular Systems through Ordered Assembly

    SciTech Connect (OSTI)

    De Yoreo, J J; Bartelt, M C; Orme, C A; Villacampa, A; Weeks, B L; Miller, A E

    2002-01-31

    Emerging from the machinery of epitaxial science and chemical synthesis, is a growing emphasis on development of self-organized systems of complex molecular species. The nature of self-organization in these systems spans the continuum from simple crystallization of large molecules such as dendrimers and proteins, to assembly into large organized networks of nanometer-scale structures such as quantum dots or nanoparticles. In truth, self-organization in complex molecular systems has always been a central feature of many scientific disciplines including fields as diverse as structural biology, polymer science and geochemistry. But over the past decade, changes in those fields have often been marked by the degree to which researchers are using molecular-scale approaches to understand the hierarchy of structures and processes driven by this ordered assembly. At the same time, physical scientists have begun to use their knowledge of simple atomic and molecular systems to fabricate synthetic self-organized systems. This increasing activity in the field of self-organization is testament to the success of the physical and chemical sciences in building a detailed understanding of crystallization and epitaxy in simple atomic and molecular systems, one that is soundly rooted in thermodynamics and chemical kinetics. One of the fundamental challenges of chemistry and materials science in the coming decades is to develop a similarly well-founded physical understanding of assembly processes in complex molecular systems. Over the past five years, we have successfully used in situ atomic force microscopy (AFM) to investigate the physical controls on single crystal epitaxy from solutions for a wide range of molecular species. More recently, we have combined this method with grazing incidence X-ray diffraction and kinetic Monte Carlo modeling in order to relate morphology to surface atomic structure and processes. The purpose of this proposal was to extend this approach to assemblies of three classes of ''super molecular'' nanostructured materials. These included (1) dendrimers, (2) DNA bonded nano-particles, and (3) colloids, all of which form solution-based self-organizing systems. To this end, our goals were, first, to learn how to modify models of epitaxy in small molecule systems so that they are useful, efficient, and applicable to assembly of super-molecular species; and, second, to learn how systematic variations in the structure and bonding of the building blocks affect the surface kinetics and energetics that control the assembly process and the subsequent dynamic behavior of the assembled structures. AFM imaging provided experimental data on morphology and kinetics, while kinetic Monte Carlo (KMC) simulations related these data to molecular-scale processes and features.

  4. Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: Practical guidelines for the crystalline sponge method

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ramadhar, Timothy R.; Zheng, Shao -Liang; Chen, Yu -Sheng; Clardy, Jon

    2015-01-01

    A detailed set of synthetic and crystallographic guidelines for the crystalline sponge method based upon the analysis of expediently synthesized crystal sponges using third-generation synchrotron radiation are reported. The procedure for the synthesis of the zinc-based metal–organic framework used in initial crystal sponge reports has been modified to yield competent crystals in 3 days instead of 2 weeks. These crystal sponges were tested on some small molecules, with two being unexpectedly difficult cases for analysis with in-house diffractometers in regard to data quality and proper space-group determination. These issues were easily resolved by the use of synchrotron radiation using data-collectionmore » times of less than an hour. One of these guests induced a single-crystal-to-single-crystal transformation to create a larger unit cell with over 500 non-H atoms in the asymmetric unit. This led to a non-trivial refinement scenario that afforded the best Flack x absolute stereochemical determination parameter to date for these systems. The structures did not require the use of PLATON/SQUEEZE or other solvent-masking programs, and are the highest-quality crystalline sponge systems reported to date where the results are strongly supported by the data. A set of guidelines for the entire crystallographic process were developed through these studies. In particular, the refinement guidelines include strategies to refine the host framework, locate guests and determine occupancies, discussion of the proper use of geometric and anisotropic displacement parameter restraints and constraints, and whether to perform solvent squeezing/masking. The single-crystal-to-single-crystal transformation process for the crystal sponges is also discussed. The presented general guidelines will be invaluable for researchers interested in using the crystalline sponge method at in-house diffraction or synchrotron facilities, will facilitate the collection and analysis of reliable high-quality data, and will allow construction of chemically and physically sensible models for guest structural determination.« less

  5. A novel assessment of nefazodone-induced hERG inhibition by electrophysiological and stereochemical method

    SciTech Connect (OSTI)

    Shin, Dae-Seop; Park, Myoung Joo; Lee, Hyang-Ae; Lee, Joo Yun; Chung, Hee-Chung; Yoo, Dae Seok; Chae, Chong Hak; Park, Sang-Joon; Kim, Ki-Suk; Bae, Myung Ae

    2014-02-01

    Nefazodone was used widely as an antidepressant until it was withdrawn from the U.S. market in 2004 due to hepatotoxicity. We have investigated methods to predict various toxic effects of drug candidates to reduce the failure rate of drug discovery. An electrophysiological method was used to assess the cardiotoxicity of drug candidates. Small molecules, including withdrawn drugs, were evaluated using a patch-clamp method to establish a database of hERG inhibition. Nefazodone inhibited hERG channel activity in our system. However, nefazodone-induced hERG inhibition indicated only a theoretical risk of cardiotoxicity. Nefazodone inhibited the hERG channel in a concentration-dependent manner with an IC{sub 50} of 45.3 nM in HEK-293 cells. Nefazodone accelerated both the recovery from inactivation and its onset. Nefazodone also accelerated steady-state inactivation, although it did not modify the voltage-dependent character. Alanine mutants of hERG S6 and pore region residues were used to identify the nefazodone-binding site on hERG. The hERG S6 point mutants Y652A and F656A largely abolished the inhibition by nefazodone. The pore region mutant S624A mildly reduced the inhibition by nefazodone but T623A had little effect. A docking study showed that the aromatic rings of nefazodone interact with Y652 and F656 via ?? interactions, while an amine interacted with the S624 residue in the pore region. In conclusion, Y652 and F656 in the S6 domain play critical roles in nefazodone binding. - Highlights: Nefazodone inhibits hERG channels with an IC{sub 50} of 45.3 nM in HEK-293 cells. Nefazodone blocks hERG channels by binding to the open channels. Y652 and F656 are important for binding of nefazodone. The aromatic rings of nefazodone interact with Y652 and F656 via ?? interactions.

  6. Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: practical guidelines for the crystalline sponge method

    SciTech Connect (OSTI)

    Ramadhar, Timothy R. [Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, 240 Longwood Avenue, Boston, Massachusetts, 02115 (United States); Zheng, Shao-Liang [Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts, 02138 (United States); Chen, Yu-Sheng [ChemMatCARS, Center for Advanced Radiation Sources, The University of Chicago c/o Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois, 60439 (United States); Clardy, Jon, E-mail: jon-clardy@hms.harvard.edu [Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, 240 Longwood Avenue, Boston, Massachusetts, 02115 (United States)

    2015-01-01

    This report describes complete practical guidelines and insights for the crystalline sponge method, which have been derived through the first use of synchrotron radiation on these systems, and includes a procedure for faster synthesis of the sponges. These guidelines will be applicable to crystal sponge data collected at synchrotrons or in-house facilities, and will allow researchers to obtain reliable high-quality data and construct chemically and physically sensible models for guest structural determination. A detailed set of synthetic and crystallographic guidelines for the crystalline sponge method based upon the analysis of expediently synthesized crystal sponges using third-generation synchrotron radiation are reported. The procedure for the synthesis of the zinc-based metalorganic framework used in initial crystal sponge reports has been modified to yield competent crystals in 3 days instead of 2 weeks. These crystal sponges were tested on some small molecules, with two being unexpectedly difficult cases for analysis with in-house diffractometers in regard to data quality and proper space-group determination. These issues were easily resolved by the use of synchrotron radiation using data-collection times of less than an hour. One of these guests induced a single-crystal-to-single-crystal transformation to create a larger unit cell with over 500 non-H atoms in the asymmetric unit. This led to a non-trivial refinement scenario that afforded the best Flack x absolute stereochemical determination parameter to date for these systems. The structures did not require the use of PLATON/SQUEEZE or other solvent-masking programs, and are the highest-quality crystalline sponge systems reported to date where the results are strongly supported by the data. A set of guidelines for the entire crystallographic process were developed through these studies. In particular, the refinement guidelines include strategies to refine the host framework, locate guests and determine occupancies, discussion of the proper use of geometric and anisotropic displacement parameter restraints and constraints, and whether to perform solvent squeezing/masking. The single-crystal-to-single-crystal transformation process for the crystal sponges is also discussed. The presented general guidelines will be invaluable for researchers interested in using the crystalline sponge method at in-house diffraction or synchrotron facilities, will facilitate the collection and analysis of reliable high-quality data, and will allow construction of chemically and physically sensible models for guest structural determination.

  7. Behind Every Good Metabolite there is a Great Enzyme (and perhaps a structure)

    SciTech Connect (OSTI)

    Buchko, Garry W.; Phan, Isabelle; Cron, Lisabeth; Stacy, Robin; Stewart, Lance J.; Staker, Bart L.; Edwards, Tom E.; Varani, Gabriele; Van Voorhis, Wesley C.; Myler, Peter J.

    2012-11-01

    Today, due to great technological advancements, it is possible to study everything at the same time. This ability has given birth to totality studies in the fields of genomics, transcriptomics, proteomics, and metabolomics. In turn, the combined study of all these global analyses gave birth to the field of systems biology. Another totality field brought to life with new emerging technologies is structural genomics, an effort to determine the three-dimensional structure of every protein encoded in a genome. The Seattle Structural Genomics Center for Infectious Disease (SSGCID) is a specialized structural genomics effort composed of academic (University of Washington), government (Pacific Northwest National Laboratory), not-for-profit (Seattle BioMed), and commercial (Emerald BioStructures) institutions that is funded by the National Institute of Allergy and Infectious Diseases (Federal Contract: HHSN272200700057C and HHSN27220120025C) to apply genome-scale approaches in solving protein structures from biodefense organisms, as well as those causing emerging and re-emerging disease. In five years over 540 structures have been deposited into the Protein Data Bank (PDB) by SSGICD. About one third of all SSGCID structures contain bound ligands, many of which are metabolites or metabolite analogues present in the cell. These proteins structures are the blueprints for the structure-based design of the next generation of drugs against bacterial pathogens and other infectious diseases. Many of the selected SSGCID targets are annotated enzymes from known metabolomic pathways essential to cellular vitality since selectively knocking-out one of the enzymes in an important pathway with a drug may be fatal to the organism. One reason metabolomic pathways are important is because of the small molecules, or metabolites, produced at various steps in these pathways and identified by metabolomic studies. Unlike genomics, transcriptomics, and proteomics that may be influenced by epigenetic, post-transcriptional, and post-translational modifications, respectively, the metabolites present in the cell at any one time represent downstream biochemical endproducts, and therefore, metabolite profiles may be most closely associated with a phenotype and provide valuable information for infectious disease research. Metabolomic data would be even more useful if it could be linked to the vast amount of structural genomics data. Towards this goal SSGCID has created an automated website (http://apps.sbri.org/SSGCIDTargetStatus/Pathway) that assigns selected SSGCID target proteins to MetaCyc pathways (http://metacyc.org/). Details of this website will be provided here. The SSGCID-Pathway website represents a first big step towards linking metabolites and metabolic pathways to structural genomic data with the goal of accelerating the discovery of new agents to battle infectious diseases.

  8. IMG-ABC. A knowledge base to fuel discovery of biosynthetic gene clusters and novel secondary metabolites

    SciTech Connect (OSTI)

    Hadjithomas, Michalis; Chen, I-Min Amy; Chu, Ken; Ratner, Anna; Palaniappan, Krishna; Szeto, Ernest; Huang, Jinghua; Reddy, T. B. K.; Cimermančič, Peter; Fischbach, Michael A.; Ivanova, Natalia N.; Markowitz, Victor M.; Kyrpides, Nikos C.; Pati, Amrita

    2015-07-14

    In the discovery of secondary metabolites, analysis of sequence data is a promising exploration path that remains largely underutilized due to the lack of computational platforms that enable such a systematic approach on a large scale. In this work, we present IMG-ABC (https://img.jgi.doe.gov/abc), an atlas of biosynthetic gene clusters within the Integrated Microbial Genomes (IMG) system, which is aimed at harnessing the power of “big” genomic data for discovering small molecules. IMG-ABC relies on IMG’s comprehensive integrated structural and functional genomic data for the analysis of biosynthetic gene clusters (BCs) and associated secondary metabolites (SMs). SMs and BCs serve as the two main classes of objects in IMG-ABC, each with a rich collection of attributes. A unique feature of IMG-ABC is the incorporation of both experimentally validated and computationally predicted BCs in genomes as well as metagenomes, thus identifying BCs in uncultured populations and rare taxa. We demonstrate the strength of IMG-ABC’s focused integrated analysis tools in enabling the exploration of microbial secondary metabolism on a global scale, through the discovery of phenazine-producing clusters for the first time in lphaproteobacteria. IMG-ABC strives to fill the long-existent void of resources for computational exploration of the secondary metabolism universe; its underlying scalable framework enables traversal of uncovered phylogenetic and chemical structure space, serving as a doorway to a new era in the discovery of novel molecules. IMG-ABC is the largest publicly available database of predicted and experimental biosynthetic gene clusters and the secondary metabolites they produce. The system also includes powerful search and analysis tools that are integrated with IMG’s extensive genomic/metagenomic data and analysis tool kits. As new research on biosynthetic gene clusters and secondary metabolites is published and more genomes are sequenced, IMG-ABC will continue to expand, with the goal of becoming an essential component of any bioinformatic exploration of the secondary metabolism world.

  9. Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: Practical guidelines for the crystalline sponge method

    SciTech Connect (OSTI)

    Ramadhar, Timothy R.; Zheng, Shao -Liang; Chen, Yu -Sheng; Clardy, Jon

    2015-01-01

    A detailed set of synthetic and crystallographic guidelines for the crystalline sponge method based upon the analysis of expediently synthesized crystal sponges using third-generation synchrotron radiation are reported. The procedure for the synthesis of the zinc-based metalorganic framework used in initial crystal sponge reports has been modified to yield competent crystals in 3 days instead of 2 weeks. These crystal sponges were tested on some small molecules, with two being unexpectedly difficult cases for analysis with in-house diffractometers in regard to data quality and proper space-group determination. These issues were easily resolved by the use of synchrotron radiation using data-collection times of less than an hour. One of these guests induced a single-crystal-to-single-crystal transformation to create a larger unit cell with over 500 non-H atoms in the asymmetric unit. This led to a non-trivial refinement scenario that afforded the best Flack x absolute stereochemical determination parameter to date for these systems. The structures did not require the use of PLATON/SQUEEZE or other solvent-masking programs, and are the highest-quality crystalline sponge systems reported to date where the results are strongly supported by the data. A set of guidelines for the entire crystallographic process were developed through these studies. In particular, the refinement guidelines include strategies to refine the host framework, locate guests and determine occupancies, discussion of the proper use of geometric and anisotropic displacement parameter restraints and constraints, and whether to perform solvent squeezing/masking. The single-crystal-to-single-crystal transformation process for the crystal sponges is also discussed. The presented general guidelines will be invaluable for researchers interested in using the crystalline sponge method at in-house diffraction or synchrotron facilities, will facilitate the collection and analysis of reliable high-quality data, and will allow construction of chemically and physically sensible models for guest structural determination.

  10. Transport of triplet excitons along continuous 100 nm polyfluorene chains

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Xi, Liang; Bird, Matthew; Mauro, Gina; Asaoka, Sadayuki; Cook, Andrew R.; Chen, Hung -Cheng; Miller, John R.

    2014-12-03

    Triplet excitons created in poly-2,7-(9,9-dihexyl)fluorene (pF) chains with end trap groups in solution are efficiently transported to and captured by the end groups. The triplets explore the entire lengths of the chains, even for ~100 nm long chains enabling determination of the completeness of end capping. The results show that the chains continuous: they may contain transient barriers or traps, such as those from fluctuations of dihedral angles, but are free of major defects that stop motion of the triplets. Quantitative determinations are aided by the addition of a strong electron donor, TMPD, which removes absorption bands of the end-trappedmore » triplets. For chains having at least one end trap, triplet capture is quantitative on the 1 µs timescale imposed by the use of the donor. Fractions of chains having no end traps were 0.15 for pF samples with anthraquinone (AQ) end traps and 0.063 with naphthylimide (NI) end traps. These determinations agreed with measurements by NMR for short (<40 polymer repeat units (PRU)) chains, where NMR determinations are accurate. The results find no evidence for traps or barriers to transport of triplets, and places limits on the possible presence of defects as impenetrable barriers to less than one per 300 PRU. The present results present a paradigm different from the current consensus, derived from observations of singlet excitons, that conjugated chains are divided into “segments,” perhaps by some kind of defects. For the present pF chains, the segmentation either does not apply to triplet excitons or is transient so that the defects are healed or surmounted in times much shorter than 1 µs. Triplets on chains without end trap groups transfer to chains with end traps on a slower time scale. Rate constants for these bimolecular triplet transfer reactions were found to increase with the length of the accepting chain, as did rate constants for triplet transfer to the chains from small molecules like biphenyl. As a result, a second set of polyfluorenes with 2-butyloctyl side chains was found to have a much lower completeness of end capping.« less

  11. IMG-ABC. A knowledge base to fuel discovery of biosynthetic gene clusters and novel secondary metabolites

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Hadjithomas, Michalis; Chen, I-Min Amy; Chu, Ken; Ratner, Anna; Palaniappan, Krishna; Szeto, Ernest; Huang, Jinghua; Reddy, T. B. K.; Cimermančič, Peter; Fischbach, Michael A.; et al

    2015-07-14

    In the discovery of secondary metabolites, analysis of sequence data is a promising exploration path that remains largely underutilized due to the lack of computational platforms that enable such a systematic approach on a large scale. In this work, we present IMG-ABC (https://img.jgi.doe.gov/abc), an atlas of biosynthetic gene clusters within the Integrated Microbial Genomes (IMG) system, which is aimed at harnessing the power of “big” genomic data for discovering small molecules. IMG-ABC relies on IMG’s comprehensive integrated structural and functional genomic data for the analysis of biosynthetic gene clusters (BCs) and associated secondary metabolites (SMs). SMs and BCs serve asmore » the two main classes of objects in IMG-ABC, each with a rich collection of attributes. A unique feature of IMG-ABC is the incorporation of both experimentally validated and computationally predicted BCs in genomes as well as metagenomes, thus identifying BCs in uncultured populations and rare taxa. We demonstrate the strength of IMG-ABC’s focused integrated analysis tools in enabling the exploration of microbial secondary metabolism on a global scale, through the discovery of phenazine-producing clusters for the first time in lphaproteobacteria. IMG-ABC strives to fill the long-existent void of resources for computational exploration of the secondary metabolism universe; its underlying scalable framework enables traversal of uncovered phylogenetic and chemical structure space, serving as a doorway to a new era in the discovery of novel molecules. IMG-ABC is the largest publicly available database of predicted and experimental biosynthetic gene clusters and the secondary metabolites they produce. The system also includes powerful search and analysis tools that are integrated with IMG’s extensive genomic/metagenomic data and analysis tool kits. As new research on biosynthetic gene clusters and secondary metabolites is published and more genomes are sequenced, IMG-ABC will continue to expand, with the goal of becoming an essential component of any bioinformatic exploration of the secondary metabolism world.« less

  12. Sulforaphane is not an effective antagonist of the human pregnane X-receptor in vivo

    SciTech Connect (OSTI)

    Poulton, Emma Jane; Department of Environmental and Occupational Health Sciences, University of Washington ; Levy, Lisa; Lampe, Johanna W.; Public Health Sciences Division, Fred Hutchinson Cancer Research Center ; Shen, Danny D.; Department of Pharmaceutics, University of Washington ; Tracy, Julia; Department of Environmental and Occupational Health Sciences, University of Washington ; Shuhart, Margaret C.; Thummel, Kenneth E.; Department of Pharmaceutics, University of Washington ; Eaton, David L.

    2013-01-01

    Sulforaphane (SFN), is an effective in vitro antagonist of ligand activation of the human pregnane and xenobiotic receptor (PXR). PXR mediated CYP3A4 up-regulation is implicated in adverse drug-drug interactions making identification of small molecule antagonists a desirable therapeutic goal. SFN is not an antagonist to mouse or rat PXR in vitro; thus, normal rodent species are not suitable as in vivo models for human response. To evaluate whether SFN can effectively antagonize ligand activation of human PXR in vivo, a three-armed, randomized, crossover trial was conducted with 24 healthy adults. The potent PXR ligand rifampicin (300 mg/d) was given alone for 7 days in arm 1, or in daily combination with 450 ?mol SFN (Broccoli Sprout extract) in arm 2; SFN was given alone in arm 3. Midazolam as an in vivo phenotype marker of CYP3A was administered before and after each treatment arm. Rifampicin alone decreased midazolam AUC by 70%, indicative of the expected increase in CYP3A4 activity. Co-treatment with SFN did not reduce CYP3A4 induction. Treatment with SFN alone also did not affect CYP3A4 activity in the cohort as a whole, although in the subset with the highest basal CYP3A4 activity there was a statistically significant increase in midazolam AUC (i.e., decrease in CYP3A4 activity). A parallel study in humanized PXR mice yielded similar results. The parallel effects of SFN between humanized PXR mice and human subjects demonstrate the predictive value of humanized mouse models in situations where species differences in ligand-receptor interactions preclude the use of a native mouse model for studying human ligand-receptor pharmacology. -- Highlights: ? The effects of SFN on PXR mediated CYP3A4 induction in humanized PXR mice and humans were examined. ? SFN had no effect on rifampicin mediated CYP3A4 induction in humans or humanized mice. ? SFN had a modest effect on basal CYP3A4 activity among subjects with higher baseline activity. ? Humanized PXR mice were generally predictive of the in vivo human response.

  13. Transport of triplet excitons along continuous 100 nm polyfluorene chains

    SciTech Connect (OSTI)

    Xi, Liang; Bird, Matthew; Mauro, Gina; Asaoka, Sadayuki; Cook, Andrew R.; Chen, Hung -Cheng; Miller, John R.

    2014-12-03

    Triplet excitons created in poly-2,7-(9,9-dihexyl)fluorene (pF) chains with end trap groups in solution are efficiently transported to and captured by the end groups. The triplets explore the entire lengths of the chains, even for ~100 nm long chains enabling determination of the completeness of end capping. The results show that the chains continuous: they may contain transient barriers or traps, such as those from fluctuations of dihedral angles, but are free of major defects that stop motion of the triplets. Quantitative determinations are aided by the addition of a strong electron donor, TMPD, which removes absorption bands of the end-trapped triplets. For chains having at least one end trap, triplet capture is quantitative on the 1 s timescale imposed by the use of the donor. Fractions of chains having no end traps were 0.15 for pF samples with anthraquinone (AQ) end traps and 0.063 with naphthylimide (NI) end traps. These determinations agreed with measurements by NMR for short (<40 polymer repeat units (PRU)) chains, where NMR determinations are accurate. The results find no evidence for traps or barriers to transport of triplets, and places limits on the possible presence of defects as impenetrable barriers to less than one per 300 PRU. The present results present a paradigm different from the current consensus, derived from observations of singlet excitons, that conjugated chains are divided into segments, perhaps by some kind of defects. For the present pF chains, the segmentation either does not apply to triplet excitons or is transient so that the defects are healed or surmounted in times much shorter than 1 s. Triplets on chains without end trap groups transfer to chains with end traps on a slower time scale. Rate constants for these bimolecular triplet transfer reactions were found to increase with the length of the accepting chain, as did rate constants for triplet transfer to the chains from small molecules like biphenyl. As a result, a second set of polyfluorenes with 2-butyloctyl side chains was found to have a much lower completeness of end capping.

  14. MS Based Metabonomics

    SciTech Connect (OSTI)

    Want, Elizabeth J.; Metz, Thomas O.

    2010-03-01

    Metabonomics is the latest and least mature of the systems biology triad, which also includes genomics and proteomics, and has its origins in the early orthomolecular medicine work pioneered by Linus Pauling and Arthur Robinson. It was defined by Nicholson and colleagues in 1999 as the quantitative measurement of perturbations in the metabolite complement of an integrated biological system in response to internal or external stimuli, and is often used today to describe many non-global types of metabolite analyses. Applications of metabonomics are extensive and include toxicology, nutrition, pharmaceutical research and development, physiological monitoring and disease diagnosis. For example, blood samples from millions of neonates are tested routinely by mass spectrometry (MS) as a diagnostic tool for inborn errors of metabolism. The metabonome encompasses a wide range of structurally diverse metabolites; therefore, no single analytical platform will be sufficient. Specialized sample preparation and detection techniques are required, and advances in NMR and MS technologies have led to enhanced metabonome coverage, which in turn demands improved data analysis approaches. The role of MS in metabonomics is still evolving as instrumentation and software becomes more sophisticated and as researchers realize the strengths and limitations of current technology. MS offers a wide dynamic range, high sensitivity, and reproducible, quantitative analysis. These attributes are essential for addressing the challenges of metabonomics, as the range of metabolite concentrations easily exceeds nine orders of magnitude in biofluids, and the diversity of molecular species ranges from simple amino and organic acids to lipids and complex carbohydrates. Additional challenges arise in generating a comprehensive metabolite profile, downstream data processing and analysis, and structural characterization of important metabolites. A typical workflow of MS-based metabonomics is shown in Figure 1. Gas chromatography-(GC)-MS was the most commonly used MS-based method for small molecule analysis in the 1970s and 1980s. It is still used today for the detection of many metabolic disorders and plays a strong role in plant metabonomics. Liquid chromatography (LC)-MS approaches have grown in popularity for metabolite studies, due to simpler sample preparation, reduced analysis times through the introduction of ultra-high performance liquid chromatography (UPLC)-MS and the ability to observe a wider range of metabolites. This chapter will discuss the role of MS in metabonomics, the techniques involved in this exciting area, and the current and future applications of the field. The various bioinformatics tools and multivariate analysis techniques used to maximize information recovery and to aid in the interpretation of the very large data sets typically obtained in metabonomics studies will also be discussed. While there are many different MS-based approaches utilized in metabonomics studies, emphasis will be placed on more established methods.

  15. Short strong hydrogen bonds in proteins: a case study of rhamnogalacturonan acetylesterase

    SciTech Connect (OSTI)

    Langkilde, Annette; Kristensen, Søren M.; Lo Leggio, Leila; Mølgaard, Anne; Jensen, Jan H.; Houk, Andrew R.; Navarro Poulsen, Jens-Christian; Kauppinen, Sakari; Larsen, Sine

    2008-08-01

    The short hydrogen bonds in rhamnogalacturonan acetylesterase have been investigated by structure determination of an active-site mutant, {sup 1}H NMR spectra and computational methods. Comparisons are made to database statistics. A very short carboxylic acid carboxylate hydrogen bond, buried in the protein, could explain the low-field (18 p.p.m.) {sup 1}H NMR signal. An extremely low-field signal (at approximately 18 p.p.m.) in the {sup 1}H NMR spectrum of rhamnogalacturonan acetylesterase (RGAE) shows the presence of a short strong hydrogen bond in the structure. This signal was also present in the mutant RGAE D192N, in which Asp192, which is part of the catalytic triad, has been replaced with Asn. A careful analysis of wild-type RGAE and RGAE D192N was conducted with the purpose of identifying possible candidates for the short hydrogen bond with the 18 p.p.m. deshielded proton. Theoretical calculations of chemical shift values were used in the interpretation of the experimental {sup 1}H NMR spectra. The crystal structure of RGAE D192N was determined to 1.33 Å resolution and refined to an R value of 11.6% for all data. The structure is virtually identical to the high-resolution (1.12 Å) structure of the wild-type enzyme except for the interactions involving the mutation and a disordered loop. Searches of the Cambridge Structural Database were conducted to obtain information on the donor–acceptor distances of different types of hydrogen bonds. The short hydrogen-bond interactions found in RGAE have equivalents in small-molecule structures. An examination of the short hydrogen bonds in RGAE, the calculated pK{sub a} values and solvent-accessibilities identified a buried carboxylic acid carboxylate hydrogen bond between Asp75 and Asp87 as the likely origin of the 18 p.p.m. signal. Similar hydrogen-bond interactions between two Asp or Glu carboxy groups were found in 16% of a homology-reduced set of high-quality structures extracted from the PDB. The shortest hydrogen bonds in RGAE are all located close to the active site and short interactions between Ser and Thr side-chain OH groups and backbone carbonyl O atoms seem to play an important role in the stability of the protein structure. These results illustrate the significance of short strong hydrogen bonds in proteins.

  16. Novel wide band gap materials for highly efficient thin film tandem solar cells

    SciTech Connect (OSTI)

    Brian E. Hardin, Stephen T. Connor, Craig H. Peters

    2012-06-11

    Tandem solar cells (TSCs), which use two or more materials to absorb sunlight, have achieved power conversion efficiencies of >25% versus 11-20% for commercialized single junction solar cell modules. The key to widespread commercialization of TSCs is to develop the wide-band, top solar cell that is both cheap to fabricate and has a high open-circuit voltage (i.e. >1V). Previous work in TSCs has generally focused on using expensive processing techniques with slow growth rates resulting in costs that are two orders of magnitude too expensive to be used in conventional solar cell modules. The objective of the PLANT PV proposal was to investigate the feasibility of using Ag(In,Ga)Se2 (AIGS) as the wide-bandgap absorber in the top cell of a thin film tandem solar cell (TSC). Despite being studied by very few in the solar community, AIGS solar cells have achieved one of the highest open-circuit voltages within the chalcogenide material family with a Voc of 949mV when grown with an expensive processing technique (i.e. Molecular Beam Epitaxy). PLANT PVâ??s goal in Phase I of the DOE SBIR was to 1) develop the chemistry to grow AIGS thin films via solution processing techniques to reduce costs and 2) fabricate new device architectures with high open-circuit voltage to produce full tandem solar cells in Phase II. PLANT PV attempted to translate solution processing chemistries that were successful in producing >12% efficient Cu(In,Ga)Se2 solar cells by replacing copper compounds with silver. The main thrust of the research was to determine if it was possible to make high quality AIGS thin films using solution processing and to fully characterize the materials properties. PLANT PV developed several different types of silver compounds in an attempt to fabricate high quality thin films from solution. We found that silver compounds that were similar to the copper based system did not result in high quality thin films. PLANT PV was able to deposit AIGS thin films using a mixture of solution and physical vapor deposition processing, but these films lacked the p-type doping levels that are required to make decent solar cells. Over the course of the project PLANT PV was able to fabricate efficient CIGS solar cells (8.7%) but could not achieve equivalent performance using AIGS. During the nine-month grant PLANT PV set up a variety of thin film characterization tools (e.g. drive-level capacitance profiling) at the Molecular Foundry, a Department of Energy User Facility, that are now available to both industrial and academic researchers via the grant process. PLANT PV was also able to develop the back end processing of thin film solar cells at Lawrence Berkeley National Labs to achieve 8.7% efficient CIGS solar cells. This processing development will be applied to other types of thin film PV cells at the Lawrence Berkeley National Labs. While PLANT PV was able to study AIGS film growth and optoelectronic properties we concluded that AIGS produced using these methods would have a limited efficiency and would not be commercially feasible. PLANT PV did not apply for the Phase II of this grant.

  17. Shape-controlled narrow-gap SnTe nanostructures: From nanocubes to nanorods and nanowires

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Guo, Shaojun; Andrew F. Fidler; He, Kai; Su, Dong; Chen, Gen; Lin, Qianglu; Pietryga, Jeffrey M.; Klimov, Victor I.

    2015-11-06

    In this study, the rational design and synthesis of narrow-gap colloidal semiconductor nanocrystals (NCs) is an important step toward the next generation of solution-processable photovoltaics, photodetectors, and thermoelectric devices. SnTe NCs are particularly attractive as a Pb-free alternative to NCs of narrow-gap lead chalcogenides. Previous synthetic efforts on SnTe NCs have focused on spherical nanoparticles. Here we report new strategies for synthesis of SnTe NCs with shapes tunable from highly monodisperse nanocubes, to nanorods (NRs) with variable aspect ratios, and finally to long, straight nanowires (NWs). Reaction at high temperature quickly forms thermodynamically favored nanocubes, but low temperatures lead tomore » elongated particles. Transmission electron microscopy studies of reaction products at various stages of the synthesis reveal that the growth and shape-focusing of monodisperse SnTe nanocubes likely involves interparticle ripening, while directional growth of NRs and NWs may be initiated by particle dimerization via oriented attachment.« less

  18. Fe{sub 3}O{sub 4} and CdS based bifunctional core–shell nanostructure

    SciTech Connect (OSTI)

    Joseph, Joshy; Nishad, K.K.; Sharma, M.; Gupta, D.K.; Singh, R.R.; Pandey, R.K.

    2012-06-15

    Highlights: ► First report on a room temperature aqueous process for growth of a hybrid core shell nanostructure containing a magnetic core and a semiconducting shell. ► Formation of distinct core shell nanostructure revealed by high resolution transmission electron microscopy. ► A bifunctional nature combining magnetic as well as photoresponce for the as synthesised core shell nanostructures demonstrated. ► A tendency towards self organisation of the core–shell nanostructure. ► Possible applications including purification and isolation of biological materials, drug delivery system, bio-labels, spintronics, etc. -- Abstract: A room temperature solution process for synthesis of Fe{sub 3}O{sub 4} nanoparticles and their hybrid core shell nanostructures using CdS as the shell material has been described. The as grown particles have been characterised using XRD, Rietveld refinement, high resolution transmission electron microscopy, atomic force microscopy, superconducting quantum interference device, optical absorbance and photoluminescence spectroscopy. A superparamagnetic response revealed from the magnetisation measurements of the as synthesised magnetite nanoparticles was retained even after the growth of the CdS shell. From luminescence and high resolution atomic force microscopy measurements, it is shown that the core–shell structures advantageously combine magnetic as well as fluorescence response with a tendency towards self-organization.

  19. Outstanding field emission properties of wet-processed titanium dioxide coated carbon nanotube based field emission devices

    SciTech Connect (OSTI)

    Xu, Jinzhuo; Ou-Yang, Wei Chen, Xiaohong; Guo, Pingsheng; Piao, Xianqing; Sun, Zhuo; Xu, Peng; Wang, Miao; Li, Jun

    2015-02-16

    Field emission devices using a wet-processed composite cathode of carbon nanotube films coated with titanium dioxide exhibit outstanding field emission characteristics, including ultralow turn on field of 0.383 V μm{sup −1} and threshold field of 0.657 V μm{sup −1} corresponding with a very high field enhancement factor of 20 000, exceptional current stability, and excellent emission uniformity. The improved field emission properties are attributed to the enhanced edge effect simultaneously with the reduced screening effect, and the lowered work function of the composite cathode. In addition, the highly stable electron emission is found due to the presence of titanium dioxide nanoparticles on the carbon nanotubes, which prohibits the cathode from the influence of ions and free radical created in the emission process as well as residual oxygen gas in the device. The high-performance solution-processed composite cathode demonstrates great potential application in vacuum electronic devices.

  20. Structural control of mixed ionic and electronic transport in conducting polymers

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Rivnay, Jonathan; Inal, Sahika; Collins, Brian A.; Sessolo, Michele; Stavrinidou, Eleni; Strakosas, Xenofon; Tassone, Christopher; Delongchamp, Dean M.; Malliaras, George G.

    2016-04-19

    Poly(3,4-ethylenedioxythiophene) doped with poly(styrenesulfonate), PEDOT:PSS, has been utilized for over two decades as a stable, solution-processable hole conductor. While its hole transport properties have been the subject of intense investigation, recent work has turned to PEDOT:PSS as a mixed ionic/electronic conductor in applications including bioelectronics, energy storage and management, and soft robotics. Conducting polymers can efficiently transport both holes and ions when sufficiently hydrated, however, little is known about the role of morphology on mixed conduction. Here, we show that bulk ionic and electronic mobilities are simultaneously affected by processing-induced changes in nano- and meso-scale structure in PEDOT:PSS films. Wemore » quantify domain composition, and find that domain purification on addition of dispersion co-solvents limits ion mobility, even while electronic conductivity improves. We show that an optimal morphology allows for the balanced ionic and electronic transport that is critical for prototypical mixed conductor devices. As a result, these findings may pave the way for the rational design of polymeric materials and processing routes to enhance devices reliant on mixed conduction.« less

  1. Polydimethylsiloxane as a Macromolecular Additive for Enhanced Performance of Molecular Bulk Heterojunction Organic Solar Cells

    SciTech Connect (OSTI)

    Graham, Kenneth R.; Mei, Jianguo; Stalder, Romain; Shim, Jae Won; Cheun, Hyeunseok; Steffy, Fred; So, Franky; Kippelen, Bernard; Reynolds, John R.

    2011-03-15

    The effect of the macromolecular additive, polydimethylsiloxane (PDMS), on the performance of solution processed molecular bulk heterojunction solar cells is investigated, and the addition of PDMS is shown to improve device power conversion efficiency by ~70% and significantly reduce cell-to-cell variation, from a power conversion efficiency of 1.25 0.37% with no PDMS to 2.16 0.09% upon the addition of 0.1 mg/mL PDMS to the casting solution. The cells are based on a thiophene and isoindigo containing oligomer as the electron donor and [6,6]-phenyl-C61 butyric acid methyl ester (PC61BM) as the electron acceptor. PDMS is shown to have a strong influence on film morphology, with a significant decrease in film roughness and feature size observed. The morphology change leads to improved performance parameters, most notably an increase in the short circuit current density from 4.3 to 6.8 mA/cm2 upon addition of 0.1 mg/mL PDMS. The use of PDMS is of particular interest, as this additive appears frequently as a lubricant in plastic syringes commonly used in device fabrication; therefore, PDMS may unintentionally be incorporated into device active layers.

  2. Giant switchable photovoltaic effect in organometal trihalide perovskite devices

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Xiao, Zhengguo; Yuan, Yongbo; Shao, Yuchuan; Wang, Qi; Dong, Qingfeng; Bi, Cheng; Sharma, Pankaj; Gruverman, Alexei; Huang, Jinsong

    2014-12-08

    Organolead trihalide perovskite (OTP) materials are emerging as naturally abundant materials for low-cost, solution-processed and highly efficient solar cells. Here, we show that, in OTP-based photovoltaic devices with vertical and lateral cell configurations, the photocurrent direction can be switched repeatedly by applying a small electric field of <1 V μm–1. The switchable photocurrent, generally observed in devices based on ferroelectric materials, reached 20.1 mA cm–2 under one sun illumination in OTP devices with a vertical architecture, which is four orders of magnitude larger than that measured in other ferroelectric photovoltaic devices. This field-switchable photovoltaic effect can be explained by themore » formation of reversible p–i–n structures induced by ion drift in the perovskite layer. Furthermore, the demonstration of switchable OTP photovoltaics and electric-field-manipulated doping paves the way for innovative solar cell designs and for the exploitation of OTP materials in electrically and optically readable memristors and circuits.« less

  3. Green route synthesis of high quality CdSe quantum dots for applications in light emitting devices

    SciTech Connect (OSTI)

    Bera, Susnata, E-mail: susnata.bera@gmail.com [Department of Physics and Meteorology, Indian Institute of Technology Kharagpur, Kharagpur 721302 (India); Singh, Shashi B. [Department of Physics and Meteorology, Indian Institute of Technology Kharagpur, Kharagpur 721302 (India); Ray, S.K., E-mail: physkr@phy.iitkgp.ernet.in [Department of Physics and Meteorology, Indian Institute of Technology Kharagpur, Kharagpur 721302 (India)

    2012-05-15

    Investigation was made on light emitting diodes fabricated using CdSe quantum dots. CdSe quantum dots were synthesized chemically using olive oil as the capping agent, instead of toxic phosphine. Room temperature photoluminescence investigation showed sharp 1st excitonic emission peak at 568 nm. Bi-layer organic/inorganic (P3HT/CdSe) hybrid light emitting devices were fabricated by solution process. The electroluminescence study showed low turn on voltage ({approx}2.2 V) .The EL peak intensity was found to increase by increasing the operating current. - Graphical abstract: Light emitting diode was fabricated using CdSe quantum dots using olive oil as the capping agent, instead of toxic phosphine. Bi-layer organic/inorganic (P3HT/CdSe) hybrid light emitting device shows strong electroluminescence in the range 630-661 nm. Highlights: Black-Right-Pointing-Pointer CdSe Quantum dots were synthesized using olive oil as the capping agent. Black-Right-Pointing-Pointer Light emitting device was fabricated using CdSe QDs/P3HT polymer heterojunction. Black-Right-Pointing-Pointer The I-V characteristics study showed low turn on voltage at {approx}2.2 V. Black-Right-Pointing-Pointer The EL peak intensity increases with increasing the operating current.

  4. Photocatalytic degradation of methyl orange dye in water solutions in the presence of MWCNT/TiO{sub 2} composites

    SciTech Connect (OSTI)

    Da Dalt, S.; Alves, A.K.; Bergmann, C.P.

    2013-05-15

    Highlights: ? MWCNTs/TiO{sub 2} composites were obtained to degrade organic dyes in water. ? MWCNT/TiO{sub 2} composites were analyzed by photocatalysis and structural characterization. ? The photocatalytic shows efficient method for the degradation of dyes from aqueous effluents. - Abstract: The textile and dyestuff industries are the primary sources of the release of synthetic dyes into the environment and usually there are major pollutants in dye wastewaters. Because of their toxicity and slow degradation, these dyes are categorized as environmentally hazardous materials. In this context, carbon nanotubes/TiO{sub 2} (CNTs/TiO{sub 2}) composites were prepared using multi-walled CNTs (MWCNTs), titanium (IV) propoxide and commercial TiO{sub 2} (P25{sup }) as titanium oxide sources, to degrade the methyl orange dye in solution through photocatalyst activity using UV irradiation. The composites were prepared by solution processing followed by thermal treatment at 400, 500 and 600 C. The heterojunction between nanotubes and TiO{sub 2} was confirmed by XRD, specific surface area. The coating morphology was observed with SEM and TEM.

  5. Spatially separated charge densities of electrons and holes in organic-inorganic halide perovskites

    SciTech Connect (OSTI)

    Li, Dan; Liang, Chunjun E-mail: zhqhe@bjtu.edu.cn; Zhang, Huimin; You, Fangtian; He, Zhiqun E-mail: zhqhe@bjtu.edu.cn; Zhang, Chunxiu

    2015-02-21

    Solution-processable methylammonium lead trihalide perovskites exhibit remarkable high-absorption and low-loss properties for solar energy conversion. Calculation from density functional theory indicates the presence of non-equivalent halogen atoms in the unit cell because of the specific orientation of the organic cation. Considering the ?100? orientation as an example, I{sub 1}, one of the halogen atoms, differs from the other iodine atoms (I{sub 2} and I{sub 3}) in terms of its interaction with the organic cation. The valance-band-maximum (VBM) and conduction-band-minimum (CBM) states are derived mainly from 5p orbital of I{sub 1} atom and 6p orbital of Pb atom, respectively. The spatially separated charge densities of the electrons and holes justify the low recombination rate of the pure iodide perovskite. Chlorine substitution further strengthens the unique position of the I{sub 1} atom, leading to more localized charge density around the I{sub 1} atom and less charge density around the other atoms at the VBM state. The less overlap of charge densities between the VBM and CBM states explains the relatively lower carrier recombination rate of the iodine-chlorine mixed perovskite. Chlorine substitution significantly reduces the effective mass at a direction perpendicular to the Pb-Cl bond and organic axis, enhancing the carrier transport property of the mixed perovskite in this direction.

  6. Liquid Silane Routes to Electronic Materials

    SciTech Connect (OSTI)

    Douglas L. Schulz; Xuliang Dai; Kendric J. Nelson; Konstantin Pokhodnya; Justin M. Hoey; Iskander S. Akhatov; Orven F. Swenson; Jeremiah Smith; John Lovaasen; Matt Robinson; Scott Payne; Philip R. Boudjouk

    2008-12-04

    New chemistries based upon liquid cyclohexasilane (Si{sub 6}H{sub 12} or CHS) have been used as precursors to silicon-containing electronic materials. Spin-coating of CHS-based inks with subsequent UV light and/or thermal treatment yielded amorphous silicon (a-Si:H) films. While initial ink chemistries gave a-Si:H with high resistivity (i.e., > 10{sup 6} {Omega}.cm), several doping strategies are under development to address this limitation. In this contribution, the current status of solution processed rectifying diodes and field effect transistors fabricated from CHS-based inks will be presented. Additionally, a new printing approach termed collimated aerosol beam direct write (CAB-DW{sup TM}) was developed that allows the deposition of printed Ag lines 5 {mu}m in width. A status update will be given where CHS-based inks have been used to CAB-DW silicon-based features with linewidths <10 {mu}m. Assuming silicon thin film materials with good electrical properties will be developed, there may be significant cost advantages associated with the ability to controllably deposit the semiconductor in a metered fashion.

  7. Perovskite solar cells with near 100% internal quantum efficiency based on large single crystalline grains and vertical bulk heterojunctions

    SciTech Connect (OSTI)

    Yang, Bin; Dyck, Ondrej; Poplawsky, Jonathan; Keum, Jong; Puretzky, Alexander; Das, Sanjib; Ivanov, Ilia; Rouleau, Christopher; Duscher, Gerd; Geohegan, David; Xiao, Kai

    2015-07-09

    Grain boundaries (GBs) as defects in the crystal lattice detrimentally impact the power conversion efficiency (PCE) of polycrystalline solar cells, particularly in recently emerging hybrid perovskites where non-radiative recombination processes lead to significant carrier losses. Here, the beneficial effects of activated vertical GBs are demonstrated by first growing large, vertically-oriented methylammonium lead tri-iodide (CH3NH3PbI3) single-crystalline grains. We show that infiltration of p-type doped 2 -7,7 -tetrakis(N,Ndi-p-methoxyphenylamine)-9,9-spirobifluorene (Spiro-OMeTAD) into CH3NH3PbI3 films along the GBs creates space charge regions to suppress non-radiative recombination and enhance carrier collection efficiency. Solar cells with such activated GBs yielded average PCE of 16.3 0.9%, which are among the best solution-processed perovskite devices. As an important alternative to growing ideal CH3NH3PbI3 single crystal films, which is difficult to achieve for such fast-crystallizing perovskites, activating GBs paves a way to design a new type of bulk heterojunction hybrid perovskite photovoltaics toward theoretical maximum PCE.

  8. Electron-doping of graphene-based devices by hydrazine

    SciTech Connect (OSTI)

    Feng, Tingting; Xie, Dan; Wang, Dongxia; Wen, Lang; Wu, Mengqiang

    2014-12-14

    A facile and effective technique to tune the electronic properties of graphene is essential to facilitate the flexibility of graphene-based device performances. Here, the use of hydrazine as a solution-processable and effective n-type dopant for graphene is described. By dropping hydrazine solutions at different concentrations on a graphene surface, the Dirac point of graphene can be remarkably tuned. The transport behavior of graphene can be changed from p-type to n-type accordingly, demonstrating the controllable and adjustable doping effect of the hydrazine solutions. Accompanying the Dirac point shift is an enhanced hysteretic behavior of the graphene conductance, indicating an increasing trap state density induced by the hydrazine adsorbates. The electron-doping of graphene by the hydrazine solutions can be additionally confirmed with graphene/p-type silicon heterojunctions. The decrease of the junction current after the hydrazine treatment demonstrates an increase of the junction barrier between graphene and silicon, which is essentially due to the electron-doping of graphene and the resultant upshift of the Fermi level. Finally, partially doped graphene is realized and its electrical property is studied to demonstrate the potential of the hydrazine solutions to selectively electron-doping graphene for future electronic applications.

  9. Metal-organic molecular device for non-volatile memory storage

    SciTech Connect (OSTI)

    Radha, B., E-mail: radha.boya@manchester.ac.uk, E-mail: kulkarni@jncasr.ac.in; Sagade, Abhay A.; Kulkarni, G. U., E-mail: radha.boya@manchester.ac.uk, E-mail: kulkarni@jncasr.ac.in [Chemistry and Physics of Materials Unit and DST Unit on Nanoscience, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur P.O., Bangalore 560064 (India)

    2014-08-25

    Non-volatile memory devices have been of immense research interest for their use in active memory storage in powered off-state of electronic chips. In literature, various molecules and metal compounds have been investigated in this regard. Molecular memory devices are particularly attractive as they offer the ease of storing multiple memory states in a unique way and also represent ubiquitous choice for miniaturized devices. However, molecules are fragile and thus the device breakdown at nominal voltages during repeated cycles hinders their practical applicability. Here, in this report, a synergetic combination of an organic molecule and an inorganic metal, i.e., a metal-organic complex, namely, palladium hexadecylthiolate is investigated for memory device characteristics. Palladium hexadecylthiolate following partial thermolysis is converted to a molecular nanocomposite of Pd(II), Pd(0), and long chain hydrocarbons, which is shown to exhibit non-volatile memory characteristics with exceptional stability and retention. The devices are all solution-processed and the memory action stems from filament formation across the pre-formed cracks in the nanocomposite film.

  10. Approaches to Future Generation Photovoltaics and Solar Fuels: Quantum Dots, Arrays, and Quantum Dot Solar Cells

    SciTech Connect (OSTI)

    Semonin, O.; Luther, J.; Beard, M.; Johnson, J.; Gao, J.; Nozik, A.

    2012-01-01

    One potential, long-term approach to more efficient and lower cost future generation solar cells for solar electricity and solar fuels is to utilize the unique properties of quantum dots (QDs) to control the relaxation pathways of excited states to enhance multiple exciton generation (MEG). We have studied MEG in close-packed PbSe QD arrays where the QDs are electronically coupled in the films and thus exhibit good transport while still maintaining quantization and MEG. We have developed simple, all-inorganic solution-processable QD solar cells that produce large short-circuit photocurrents and power conversion efficiencies above 5% via nanocrystalline p-n junctions. These solar cells show QYs for photocurrent that exceed 100% in the photon energy regions where MEG is possible; the photocurrent MEG QYs as a function of photon energy match those determined via time-resolved spectroscopy Recent analyses of the major effect of MEG combined with solar concentration on the conversion efficiency of solar cells will also be discussed.

  11. Perovskite solar cells with near 100% internal quantum efficiency based on large single crystalline grains and vertical bulk heterojunctions

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yang, Bin; Dyck, Ondrej; Poplawsky, Jonathan; Keum, Jong; Puretzky, Alexander; Das, Sanjib; Ivanov, Ilia; Rouleau, Christopher; Duscher, Gerd; Geohegan, David; et al

    2015-01-01

    Grain boundaries (GBs) as defects in the crystal lattice detrimentally impact the power conversion efficiency (PCE) of polycrystalline solar cells, particularly in recently emerging hybrid perovskites where non-radiative recombination processes lead to significant carrier losses. Here, the beneficial effects of activated vertical GBs are demonstrated by first growing large, vertically-oriented methylammonium lead tri-iodide (CH3NH3PbI3) single-crystalline grains. We show that infiltration of p-type doped 2 -7,7 -tetrakis(N,Ndi-p-methoxyphenylamine)-9,9-spirobifluorene (Spiro-OMeTAD) into CH3NH3PbI3 films along the GBs creates space charge regions to suppress non-radiative recombination and enhance carrier collection efficiency. Solar cells with such activated GBs yielded average PCE of 16.3 ± 0.9%, whichmore » are among the best solution-processed perovskite devices. As an important alternative to growing ideal CH3NH3PbI3 single crystal films, which is difficult to achieve for such fast-crystallizing perovskites, activating GBs paves a way to design a new type of bulk heterojunction hybrid perovskite photovoltaics toward theoretical maximum PCE.« less

  12. Giant switchable photovoltaic effect in organometal trihalide perovskite devices

    SciTech Connect (OSTI)

    Xiao, Zhengguo; Yuan, Yongbo; Shao, Yuchuan; Wang, Qi; Dong, Qingfeng; Bi, Cheng; Sharma, Pankaj; Gruverman, Alexei; Huang, Jinsong

    2014-12-08

    Organolead trihalide perovskite (OTP) materials are emerging as naturally abundant materials for low-cost, solution-processed and highly efficient solar cells. Here, we show that, in OTP-based photovoltaic devices with vertical and lateral cell configurations, the photocurrent direction can be switched repeatedly by applying a small electric field of <1 V ?m1. The switchable photocurrent, generally observed in devices based on ferroelectric materials, reached 20.1 mA cm2 under one sun illumination in OTP devices with a vertical architecture, which is four orders of magnitude larger than that measured in other ferroelectric photovoltaic devices. This field-switchable photovoltaic effect can be explained by the formation of reversible pin structures induced by ion drift in the perovskite layer. Furthermore, the demonstration of switchable OTP photovoltaics and electric-field-manipulated doping paves the way for innovative solar cell designs and for the exploitation of OTP materials in electrically and optically readable memristors and circuits.

  13. Mixed-Matric Membranes for CO2 and H2 Gas Separations Using Metal-Organic Framework and Mesoporus Hybrid Silicas

    SciTech Connect (OSTI)

    Inga Musselman; Kenneth Balkus, Jr.; John Ferraris

    2009-01-07

    In this work, we have investigated the separation performance of polymer-based mixed-matrix membranes containing metal-organic frameworks and mesoporous hybrid silicas. The MOF/Matrimid{reg_sign} and MOP-18/Matrimid{reg_sign} membranes exhibited improved dispersion and mechanical strength that allowed high additive loadings with reduced aggregation, as is the case of the 80 wt% MOP-18/Matrimid{reg_sign} and the 80% (w/w) Cu-MOF/Matrimid{reg_sign} membranes. Membranes with up to 60% (w/w) ZIF-8 content exhibited similar mechanical strength and improved dispersion. The H{sub 2}/CO{sub 2} separation properties of MOF/Matrimid{reg_sign} mixed-matrix membranes was improved by either keeping the selectivity constant and increasing the permeability (MOF-5, Cu-MOF) or by improving both selectivity and permeability (ZIF-8). In the case of MOF-5/Matrimid{reg_sign} mixed-matrix membranes, the H{sub 2}/CO{sub 2} selectivity was kept at 2.6 and the H{sub 2} permeability increased from 24.4 to 53.8 Barrers. For the Cu-MOF/Matrimid{reg_sign} mixed-matrix membranes, the H{sub 2}/CO{sub 2} selectivity was kept at 2.05 and the H{sub 2} permeability increased from 17.1 to 158 Barrers. These two materials introduced porosity and uniform paths that enhanced the gas transport in the membranes. When ZIF-8/Matrimid{reg_sign} mixed-matrix membranes were studied, the H{sub 2}/CO{sub 2} selectivity increased from 2.9 to 4.4 and the permeability of H{sub 2} increased from 26.5 to 35.8 Barrers. The increased H{sub 2}/CO{sub 2} selectivity in ZIF-8/Matrimid{reg_sign} membranes was explained by the sieving effect introduced by the ZIF-8 crystals (pore window 0.34 nm) that restricted the transport of molecules larger than H{sub 2}. Materials with microporous and/or mesoporous cavities like carbon aerogel composites with zeolite A and zeolite Y, and membranes containing mesoporous ZSM-5 showed sieving effects for small molecules (e.g. H{sub 2} and CO{sub 2}), however, the membranes were most selective for CO{sub 2} due to the strong interaction of the zeolites with CO{sub 2}. For example, at 30 wt% ZSM-5 loading, the CO{sub 2}/CH{sub 4} selectivity increased from 34.7 (Matrimid{reg_sign}) to 56.4. The large increase in selectivity was the result of the increase in CO{sub 2} permeability from 7.3 (Matrimid{reg_sign}) to 14.6 Barrers. At 30 wt% ZSM-5 loading, the H{sub 2}/CH{sub 4} separation was also improved from 83.3 (Matrimid{reg_sign}) to 136.7 with an increase in H{sub 2} permeability from 17.5 (Matrimid{reg_sign}) to 35.3 Barrers. The 10% carbon aerogel-zeolite A and -zeolite Y composite/Matrimid{reg_sign} membranes exhibited an increase in the CO{sub 2}/CH{sub 4} separation from 34.7 to 71.5 (zeolite A composite) and to 57.4 (zeolite Y composite); in addition, the membrane exhibited an increase in the CO{sub 2}/N{sub 2} separation from 33.1 to 50 (zeolite A composite) and to 49.4 (zeolite Y composite), indicating that these type of materials have affinity for CO{sub 2}. The inclusion of mesoporosity enhanced the dispersion of the additive allowing loadings of up to 30% (w/w) without the formation of non-selective voids.

  14. Drama in Dynamics: Boom, Splash, and Speed

    SciTech Connect (OSTI)

    Heather Marie Netzloff

    2004-12-19

    The full nature of chemistry and physics cannot be captured by static calculations alone. Dynamics calculations allow the simulation of time-dependent phenomena. This facilitates both comparisons with experimental data and the prediction and interpretation of details not easily obtainable from experiments. Simulations thus provide a direct link between theory and experiment, between microscopic details of a system and macroscopic observed properties. Many types of dynamics calculations exist. The most important distinction between the methods and the decision of which method to use can be described in terms of the size and type of molecule/reaction under consideration and the type and level of accuracy required in the final properties of interest. These considerations must be balanced with available computational codes and resources as simulations to mimic ''real-life'' may require many time steps. As indicated in the title, the theme of this thesis is dynamics. The goal is to utilize the best type of dynamics for the system under study while trying to perform dynamics in the most accurate way possible. As a quantum chemist, this involves some level of first principles calculations by default. Very accurate calculations of small molecules and molecular systems are now possible with relatively high-level ab initio quantum chemistry. For example, a quantum chemical potential energy surface (PES) can be developed ''on-the-fly'' with dynamic reaction path (DRP) methods. In this way a classical trajectory is developed without prior knowledge of the PES. In order to treat solvation processes and the condensed phase, large numbers of molecules are required, especially in predicting bulk behavior. The Effective Fragment Potential (EFP) method for solvation decreases the cost of a fully quantum mechanical calculation by dividing a chemical system into an ab initio region that contains the solute and an ''effective fragment'' region that contains the remaining solvent molecules. But, despite the reduced cost relative to fully QM calculations, the EFP method, due to its complex, QM-based potential, does require more computation time than simple interaction potentials, especially when the method is used for large scale molecular dynamics simulations. Thus, the EFP method was parallelized to facilitate these calculations within the quantum chemistry program GAMESS. The EFP method provides relative energies and structures that are in excellent agreement with the analogous fully quantum results for small water clusters. The ability of the method to predict bulk water properties with a comparable accuracy is assessed by performing EFP molecular dynamics simulations. Molecular dynamics simulations can provide properties that are directly comparable with experimental results, for example radial distribution functions. The molecular PES is a fundamental starting point for chemical reaction dynamics. Many methods can be used to obtain a PES; for example, assuming a global functional form for the PES or, as mentioned above, performing ''on-the-fly'' dynamics with Al or semi-empirical calculations at every molecular configuration. But as the size of the system grows, using electronic structure theory to build a PES and, therefore, study reaction dynamics becomes virtually impossible. The program Grow builds a PES as an interpolation of Al data; the goal is to attempt to produce an accurate PES with the smallest number of Al calculations. The Grow-GAMESS interface was developed to obtain the Al data from GAMESS. Classical or quantum dynamics can be performed on the resulting surface. The interface includes the novel capability to build multi-reference PESs; these types of calculations are applicable to problems ranging from atmospheric chemistry to photochemical reaction mechanisms in organic and inorganic chemistry to fundamental biological phenomena such as photosynthesis.

  15. Theoretical Studies in Heterogenous Catalysis: Towards a Rational Design of Novel Catalysts for Hydrodesulfurization and Hydrogen Production

    SciTech Connect (OSTI)

    Rodriguez,J.A.; Liu, P.

    2008-10-01

    Traditionally, knowledge in heterogeneous catalysis has come through empirical research. Nowadays, there is a clear interest to change this since millions of dollars in products are generated every year in the chemical and petrochemical industries through catalytic processes. To obtain a fundamental knowledge of the factors that determine the activity of heterogeneous catalysts is a challenge for modern science since many of these systems are very complex in nature. In principle, when a molecule adsorbs on the surface of a heterogeneous catalyst, it can interact with a large number of bonding sites. It is known that the chemical properties of these bonding sites depend strongly on the chemical environment around them. Thus, there can be big variations in chemical reactivity when going from one region to another in the surface of a heterogeneous catalyst. A main objective is to understand how the structural and electronic properties of a surface affect the energetics for adsorption processes and the paths for dissociation and chemical reactions. In recent years, advances in instrumentation and experimental procedures have allowed a large series of detailed works on the surface chemistry of heterogeneous catalysts. In many cases, these experimental studies have shown interesting and unique phenomena. Theory is needed to unravel the basic interactions behind these phenomena and to provide a general framework for the interpretation of experimental results. Ideally, theoretical calculations based on density-functional theory have evolved to the point that one should be able to predict patterns in the activity of catalytic surfaces. As in the case of experimental techniques, no single theoretical approach is able to address the large diversity of phenomena occurring on a catalyst. Catalytic surfaces are usually modeled using either a finite cluster or a two-dimensionally periodic slab. Many articles have been published comparing the results of these two approaches. An important advantage of the cluster approach is that one can use the whole spectrum of quantum-chemical methods developed for small molecules with relatively minor modifications. On the other hand, the numerical effort involved in cluster calculations increases rather quickly with the size of the cluster. This problem does not exist when using slab models. Due to the explicit incorporation of the periodicity of the crystal lattice through the Bloch theorem, the actual dimension of a slab calculation depends only on the size of the unit cell. In practical terms, the slab approach is mainly useful for investigating the behavior of adsorbates at medium and high coverages. Very large unit cells are required at the limit of low to zero coverage, or when examining the properties and chemical behavior of isolated defect sites in a surface. In these cases, from a computational viewpoint, the cluster approach can be much more cost effective than the slab approach. Slab and cluster calculations can be performed at different levels of sophistication: semi-empirical methods, simple ab initio Hartree-Fock, ab initio post-Hartree-Fock (CI, MP2, etc), and density functional theory. Density-functional (DF) based calculations frequently give adsorption geometries with a high degree of accuracy and predict reliable trends for the energetics of adsorption reactions. This article provides a review of recent theoretical studies that deal with the behavior of novel catalysts used for hydrodesulfurization (HDS) reactions and the production of hydrogen (i.e. catalytic processes employed in the generation of clean fuels). These studies involve a strong coupling of theory and experiment. A significant fraction of the review is focused on the importance of size-effects and correlations between the electronic and chemical properties of catalytic materials. The article begins with a discussion of results for the desulfurization of thiophene on metal carbides and phosphides, systems which have the potential to become the next generation of industrial HDS catalysts. Then, systematic studies con

  16. A double crystal monochromator using tangentially bend crystals in combination with toroidal mirror focusing

    SciTech Connect (OSTI)

    Feng, Jun, Thompson,A.C.; Padmore,H.A.

    2000-02-24

    In collaboration with the Chemistry Department at the University of California at Berkeley, the ALS is building a beamline for structural determination in materials chemistry. The system will be used for single crystal x-ray diffraction on crystals that are too small or disordered for examination on laboratory systems, and typically will be used for crystals in the 5 - 20 micron regime. As some of the materials being designed are of the size of small proteins, phasing using direct methods is problematic, and so use of multiple wavelength anomalous dispersion techniques will be employed in many cases. The production of new compounds has been revolutionized in recent years with the development of combinatorial synthesis techniques, and a major b2048 to further advances in this field is access to rapid measurement of structural parameters. The specification of the beamline follows from these points. It must have a small focal spot to match closely the size of the crystals, high resolution for MAD techniques, and a high flux in the small focus. The strategy for satisfying these constraints is to us a system which is compact and which uses the minimum number of components. This is done in this case by using a pseudo channel cut crystal monochromator with tangentially bent crystals, in combination with a 1:1 focusing toroidal mirror. The toroidal mirror at 1:1 magnification has only very small aberrations, and from a 220 (h) by 25 (v) [micro] m FWHM source, an image of 220 by 45 [micro]m FWHM should be produced for a 3 mrad horizontal aperture for a full vertical aperture. This has already been achieved on an existing beamline. The crystal monochromator uses tangentially bent crystals in a concave - convex configuration to achieve matching of Bragg angles to the divergent source, while maintaining zero focusing power. A useful feature of this arrangement is that while there is an optimum crystal curvature for each energy that gives the expected Darwin width limited resolution, fixing the curvature gives approximately ideal resolution over typically 2 keV for the ALS bending magnet source. A further simplification is that the whole optical system will be inside the shield wall, with only a small pipe emerging from the shield wall to feed a standard commercial diffraction system. This means that the mirror will be at only 6.5 m from the source. This means that the toroidal mirror can be as short as 300 mm while collecting most of the vertical radiation fan. In addition, as the required tangential slope error is related to the angular size of the source, putting the mirror close reduces the slope error requirements substantially. These aspects together should result in a simple, low cost and very high performance system for small crystal, small molecule cr2048llography.

  17. Expedited Synthesis of Fluorine-18 Labeled Phenols. A Missing Link in PET Radiochemistry

    SciTech Connect (OSTI)

    Katzenellenbogen, John A.; Zhou, Dong

    2015-03-26

    Fluorine-18 (F-18) is arguably the most valuable radionuclide for positron emission tomographic (PET) imaging. However, while there are many methods for labeling small molecules with F-18 at aliphatic positions and on electron-deficient aromatic rings, there are essentially no reliable and practical methods to label electron-rich aromatic rings such as phenols, with F-18 at high specific activity. This is disappointing because fluorine-labeled phenols are found in many drugs; there are also many interesting plant metabolites and hormones that contain either phenols or other electron-rich aromatic systems such as indoles whose metabolism, transport, and distribution would be interesting to study if they could readily be labeled with F-18. Most approaches to label phenols with F-18 involve the labeling of electron-poor precursor arenes by nucleophilic aromatic substitution, followed by subsequent conversion to phenols by oxidation or other multi-step sequences that are often inefficient and time consuming. Thus, the lack of good methods for labeling phenols and other electron-rich aromatics with F-18 at high specific activity represents a significant methodological gap in F-18 radiochemistry that can be considered a “Missing Link in PET Radiochemistry”. The objective of this research project was to develop and optimize a series of unusual synthetic transformations that will enable phenols (and other electron-rich aromatic systems) to be labeled with F-18 at high specific activity, rapidly, reliably, and conveniently, thereby bridging this gap. Through the studies conducted with support of this project, we have substantially advanced synthetic methodology for the preparation of fluorophenols. Our progress is presented in detail in the sections below, and much has been published or presented publication; other components are being prepared for publication. In essence, we have developed a completely new method to prepare o-fluorophenols from non-aromatic precursors (diazocyclohexenones) by a novel reaction sequence that uses fluoride ion as a precursor and various activating electrophiles, and we have improved methods for the preparation of heterodiaryl iodonium salts. Both methods have been used to prepare interesting potential radiotracers. Other advances have been made in labeling dendrimeric nanoparticle structures of increasing interest for multimodal imaging and in advancing labeling through fluorosilane bonds. Thus, the progress we have made substantially fills the significant gap in PET radiochemistry that we originally identified, and it provides for the field new methodology that can be applied to a number of current challenges, including the preparation of several molecules of interest as radiotracers, such as 2-[18F]Fluoroestradiol (2-FES) and m-fluorotyrosine, which we have illustrated. These methods can be used by any skilled radiochemist interesting in preparing these agents or similar fluorine-18 labeled electron-rich arene systems of interested for PET biological imaging in the most general sense.

  18. Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyldiruthenium Photoisomerization: Toward Molecular Solar-Thermal Energy Storage

    SciTech Connect (OSTI)

    Kanai, Y; Srinivasan, V; Meier, S K; Vollhardt, K P; Grossman, J C

    2010-02-18

    In the currently intensifying quest to harness solar energy for the powering of our planet, most efforts are centered around photoinduced generic charge separation, such as in photovoltaics, water splitting, other small molecule activation, and biologically inspired photosynthetic systems. In contrast, direct collection of heat from sunlight has received much less diversified attention, its bulk devoted to the development of concentrating solar thermal power plants, in which mirrors are used to focus the sun beam on an appropriate heat transfer material. An attractive alternative strategy would be to trap solar energy in the form of chemical bonds, ideally through the photoconversion of a suitable molecule to a higher energy isomer, which, in turn, would release the stored energy by thermal reversal. Such a system would encompass the essential elements of a rechargeable heat battery, with its inherent advantages of storage, transportability, and use on demand. The underlying concept has been explored extensively with organic molecules (such as the norbornadiene-quadricyclane cycle), often in the context of developing photoswitches. On the other hand, organometallic complexes have remained relatively obscure in this capacity, despite a number of advantages, including expanded structural tunability and generally favorable electronic absorption regimes. A highly promising organometallic system is the previously reported, robust photo-thermal fulvalene (Fv) diruthenium couple 1 {l_reversible} 2 (Scheme 1). However, although reversible and moderately efficient, lack of a full, detailed atom-scale understanding of its key conversion and storage mechanisms have limited our ability to improve on its performance or identify optimal variants, such as substituents on the Fv, ligands other than CO, and alternative metals. Here we present a theoretical investigation, in conjunction with corroborating experiments, of the mechanism for the heat releasing step of 2 {yields} 1 and its Fe (4) and Os (6) relatives. The results of the combined study has enabled a rigorous interpretation of earlier and new experimental measurements and paint a surprising picture. First-principles calculations were employed based on spin unrestricted density functional theory (DFT) with a non-empirical gradient corrected exchange-correlation functional. Ultrasoft pseudopotentials were used to describe the valence-core interactions of electrons, including scalar relativistic effects of the core. Wavefunctions and charge densities were expanded in plane waves with kinetic energies up to 25 and 200 Rydberg, respectively. Reaction pathways were delineated with the string method, as implemented within the Car-Parrinello approach. This method allows for the efficient determination of the minimum energy path (MEP) of atomistic transitions and thus also saddle points (transition states, TSs), which are the energy maxima along the MEP. All geometries were optimized until all forces on the atoms were less than 0.02 eV/{angstrom}. The calculated structures of 1 and 2 were in good agreement with their experimental counterparts.

  19. OLED Fundamentals: Materials, Devices, and Processing of Organic Light-Emitting Diodes

    SciTech Connect (OSTI)

    Blochwitz-Nimoth, Jan; Bhandari, Abhinav; Boesch, Damien; Fincher, Curtis R.; Gaspar, Daniel J.; Gotthold, David W.; Greiner, Mark T.; Kido, Junji; Kondakov, Denis; Korotkov, Roman; Krylova, Valentina A.; Loeser, Falk; Lu, Min-Hao; Lu, Zheng-Hong; Lussem, Bjorn; Moro, Lorenza; Padmaperuma, Asanga B.; Polikarpov, Evgueni; Rostovtsev, Vsevolod V.; Sasabe, Hisahiro; Silverman, Gary; Thompson, Mark E.; Tietze, Max; Tyan, Yuan-Sheng; Weaver, Michael; Xin , Xu; Zeng, Xianghui

    2015-05-26

    What is an organic light emitting diode (OLED)? Why should we care? What are they made of? How are they made? What are the challenges in seeing these devices enter the marketplace in various applications? These are the questions we hope to answer in this book, at a level suitable for knowledgeable non-experts, graduate students and scientists and engineers working in the field who want to understand the broader context of their work. At the most basic level, an OLED is a promising new technology composed of some organic material sandwiched between two electrodes. When current is passed through the device, light is emitted. The stack of layers can be very thin and has many variations, including flexible and/or transparent. The organic material can be polymeric or composed small molecules, and may include inorganic components. The electrodes may consist of metals, metal oxides, carbon nanomaterials, or other species, though of course for light to be emitted, one electrode must be transparent. OLEDs may be fabricated on glass, metal foils, or polymer sheets (though polymeric substrates must be modified to protect the organic material from moisture or oxygen). In any event, the organic material must be protected from moisture during storage and operation. A control circuit, the exact nature of which depends on the application, drives the OLED. Nevertheless, the control circuit should have very stable current control to generate uniform light emission. OLEDs can be designed to emit a single color of light, white light, or even tunable colors. The devices can be switched on and off very rapidly, which makes them suitable for displays or for general lighting. Given the amazing complexity of the technical and design challenges for practical OLED applications, it is not surprising that applications are still somewhat limited. Although organic electroluminescence is more than 50 years old, the modern OLED field is really only about half that age – with the first high-efficiency OLED demonstrated in 1987. Thus, we expect to see exciting advances in the science, technology and commercialization in the coming years. We hope that this book helps to advance the field in some small way. Contributors to this monograph are experts from top academic institutions, industry and national laboratories who provide comprehensive and up-to-date coverage of the rapidly evolving field of OLEDs. Furthermore, this monograph collects in one place, for the first time, key topics across the field of OLEDs, from fundamental chemistry and physics, to practical materials science and engineering topics, to aspects of design and manufacturing. The monograph synthesizes and puts into context information scattered throughout the literature for easy review in one book. The scope of the monograph reflects the necessity to focus on new technological challenges brought about by the transition to manufacturing. In the Section 1, all materials of construction of the OLED device are covered, from substrate to encapsulation. In Section 2, for the first time, additional challenges in devices and processing are addressed. This book is geared towards a broad audience, including materials scientists, device physicists, synthetic chemists and electrical engineers. Furthermore, this book makes a great introduction to scientists in industry and academia, as well as graduate students interested in applied aspects of photophysics and electrochemistry in organic thin films. This book is a comprehensive source for OLED R&D professionals from all backgrounds and institutions.

  20. Inhibition of cell proliferation by a selective inhibitor of the Ca{sup 2+}-activated Cl{sup -} channel, Ano1

    SciTech Connect (OSTI)

    Mazzone, Amelia; Eisenman, Seth T.; Strege, Peter R.; Yao, Zhen; Ordog, Tamas; Gibbons, Simon J.; Farrugia, Gianrico

    2012-10-19

    Highlights: Black-Right-Pointing-Pointer T16A{sub inh}-A01 blocked Ano1 currents in HEK cells expressing Ano1. Black-Right-Pointing-Pointer T16A{sub inh}-A01 reduced proliferation in ICC primary cultures and CFPAC-1 cell line. Black-Right-Pointing-Pointer T16A{sub inh}-A01 reduced proliferation of ICC in intact smooth muscle strips. -- Abstract: Background: Ion channels play important roles in regulation of cellular proliferation. Ano1 (TMEM16A) is a Ca{sup 2+}-activated Cl{sup -} channel expressed in several tumors and cell types. In the muscle layers of the gastrointestinal tract Ano1 is selectively expressed in interstitial cells of Cajal (ICC) and appears to be required for normal gastrointestinal slow wave electrical activity. However, Ano1 is expressed in all classes of ICC, including those that do not generate slow waves suggesting that Ano1 may have other functions. Indeed, a role for Ano1 in regulating proliferation of tumors and ICC has been recently suggested. Recently, a high-throughput screen identified a small molecule, T16A{sub inh}-A01 as a specific inhibitor of Ano1. Aim: To investigate the effect of the T16A{sub inh}-A01 inhibitor on proliferation in ICC and in the Ano1-expressing human pancreatic cancer cell line CFPAC-1. Methods: Inhibition of Ano1 was demonstrated by whole cell voltage clamp recordings of currents in cells transfected with full-length human Ano1. The effect of T16A{sub inh}-A01 on ICC proliferation was examined in situ in organotypic cultures of intact mouse small intestinal smooth muscle strips and in primary cell cultures prepared from these tissues. ICC were identified by Kit immunoreactivity. Proliferating ICC and CFPAC-1 cells were identified by immunoreactivity for the nuclear antigen Ki67 or EdU incorporation, respectively. Results: T16A{sub inh}-A01 inhibited Ca{sup 2+}-activated Cl{sup -} currents by 60% at 10 {mu}M in a voltage-independent fashion. Proliferation of ICC was significantly reduced in primary cultures from BALB/c mice following treatment with T16A{sub inh}-A01. Proliferation of the CFPAC-1 human cell-line was also reduced by T16A{sub inh}-A01. In organotypic cultures of smooth muscle strips from mouse jejunum, the proliferation of ICC was reduced but the total number of proliferating cells/confocal stack was not affected, suggesting that the inhibitory effect was specific for ICC. Conclusions: The selective Ano1 inhibitor T16A{sub inh}-A01 inhibited Ca{sup 2+}-activated Cl{sup -} currents, reduced the number of proliferating ICC in culture and inhibited proliferation in the pancreatic cancer cell line CFPAC-1. These data support the notion that chloride channels in general and Ano1 in particular are involved in the regulation of proliferation.

  1. Characterization of past and present solid waste streams from 231-Z

    SciTech Connect (OSTI)

    Pottmeyer, J.A.; DeLorenzo, D.S.; Weyns-Rollosson, M.I.; Berkwitz, D.E.; Vejvoda, E.J.; Duncan, D.R.

    1993-06-01

    During the next two decades the transuranic (TRU) wastes now stored in the burial trenches and storage facilities at the Hanford Site are to be retrieved, processed at the Waste Receiving and Processing Facility, and shipped to the Waste Isolation Pilot Plant near Carlsbad, New Mexico for final disposal. Over 8% of the TRU waste to be retrieved for shipment to the Waste Isolation Pilot Plant has been generated at the Plutonium Metallurgy Laboratory (231-Z) Facility. The purpose of this report is to characterize the radioactive solid wastes generated by 231-Z using process knowledge, existing records and oral history interviews. Since 1944 research and development programs utilizing plutonium have been conducted at 231-Z in the fields of physical metallurgy, property determination, alloy development, and process development. The following are sources of solid waste generation at the 231-Z Facility: (1) General Weapons Development Program, (2) process waste from gloveboxes, (3) numerous classified research and development programs, (4) advanced decontamination and decommissioning technologies, including sectioning, vibratory finishing, electropolishing, solution process, and small bench-scale work, (5) general laboratory procedures, (6) foundry area, (7) housekeeping activities, and (8) four cleanout campaigns. All solid wastes originating at 231-Z were packaged for onsite-offsite storage or disposal. Waste packaging and reporting requirements have undergone significant changes throughout the history of 231-Z. Current and historical procedures are provided in Section 4.0. Information on the radioactive wastes generated at 231-Z can be found in a number of documents and databases, most importantly the Solid Waste Information and Tracking System database and Solid Waste Burial Records. Facility personnel also provide excellent information about past waste generation and the procedures used to handle that waste. Section 5.0 was compiled using these sources.

  2. Nanoparticle Solar Cell Final Technical Report

    SciTech Connect (OSTI)

    Breeze, Alison, J; Sahoo, Yudhisthira; Reddy, Damoder; Sholin, Veronica; Carter, Sue

    2008-06-17

    The purpose of this work was to demonstrate all-inorganic nanoparticle-based solar cells with photovoltaic performance extending into the near-IR region of the solar spectrum as a pathway towards improving power conversion efficiencies. The field of all-inorganic nanoparticle-based solar cells is very new, with only one literature publication in the prior to our project. Very little is understood regarding how these devices function. Inorganic solar cells with IR performance have previously been fabricated using traditional methods such as physical vapor deposition and sputtering, and solution-processed devices utilizing IR-absorbing organic polymers have been investigated. The solution-based deposition of nanoparticles offers the potential of a low-cost manufacturing process combined with the ability to tune the chemical synthesis and material properties to control the device properties. This work, in collaboration with the Sue Carter research group at the University of California, Santa Cruz, has greatly expanded the knowledge base in this field, exploring multiple material systems and several key areas of device physics including temperature, bandgap and electrode device behavior dependence, material morphological behavior, and the role of buffer layers. One publication has been accepted to Solar Energy Materials and Solar Cells pending minor revision and another two papers are being written now. While device performance in the near-IR did not reach the level anticipated at the beginning of this grant, we did observe one of the highest near-IR efficiencies for a nanoparticle-based solar cell device to date. We also identified several key parameters of importance for improving both near-IR performance and nanoparticle solar cells in general, and demonstrated multiple pathways which showed promise for future commercialization with further research.

  3. Three-Dimensional Composite Nanostructures for Lean NOx Emission Control

    SciTech Connect (OSTI)

    Gao, Pu-Xian

    2013-07-31

    This final report to the Department of Energy (DOE) and National Energy Technology Laboratory (NETL) for DE-EE0000210 covers the period from October 1, 2009 to July 31, 2013. Under this project, DOE awarded UConn about $1,248,242 to conduct the research and development on a new class of 3D composite nanostructure based catalysts for lean NOx emission control. Much of the material presented here has already been submitted to DOE/NETL in quarterly technical reports. In this project, through a scalable solution process, we have successfully fabricated a new class of catalytic reactors, i.e., the composite nanostructure array (nano-array) based catalytic converters. These nanocatalysts, distinct from traditional powder washcoat based catalytic converters, directly integrate monolithic substrates together with nanostructures with well-defined size and shape during the scalable hydrothermal process. The new monolithic nanocatalysts are demonstrated to be able to save raw materials including Pt-group metals and support metal oxides by an order of magnitude, while perform well at various oxidation (e.g., CO oxidation and NO oxidation) and reduction reactions (H{sub 2} reduction of NOx) involved in the lean NOx emissions. The size, shape and arrangement of the composite nanostructures within the monolithic substrates are found to be the key in enabling the drastically reduced materials usage while maintaining the good catalytic reactivity in the enabled devices. The further understanding of the reaction kinetics associated with the unique mass transport and surface chemistry behind is needed for further optimizing the design and fabrication of good nanostructure array based catalytic converters. On the other hand, the high temperature stability, hydrothermal aging stability, as well as S-poisoning resistance have been investigated in this project on the nanocatalysts, which revealed promising results toward good chemical and mechanical robustness, as well as S-poisoning resistance. Further investigation is needed for unraveling the understanding, design and selection principles of this new class of nanostructure based monolithic catalysts.

  4. The net utility revenue impact of small power producing facilities operating under spot pricing policies

    SciTech Connect (OSTI)

    MacGregor, P.R.

    1989-01-01

    The National Energy Act, in general, and Section 210 of the Public Utilities Regulatory Policies Act (PURPA) of 1978 in particular, have dramatically stimulated increasing levels of independent non-utility power generation. As these levels of independent non-utility power generation increase, the electric utility is subjected to new and significant operational and financial impacts. One important concern is the net revenue impact on the utility which is the focus of the research discussed in this thesis and which is inextricably intertwined with the operational functions of the utility system. In general, non-utility generation, and specifically, cogeneration, impact utility revenues by affecting the structure and magnitude of the system load, the scheduling of utility generation, and the reliability of the composite system. These effects are examined by developing a comprehensive model non-utility independent power producing facilities, referenced as Small Power Producing Facilities, a cash-flow-based corporate model of the electric utility, a thermal plant based generation scheduling algorithm, and a system reliability evaluation. All of these components are integrated into an iterative closed loop solution algorithm to both assess and enhance the net revenue. In this solution algorithm, the spot pricing policy of the utility is the principal control mechanism in the process and the system reliability is the primary procedural constraint. A key issue in reducing the negative financial impact of non-utility generation is the possibility of shutting down utility generation units given sufficient magnitudes of non-utility generation in the system. A case study simulating the financial and system operations of the Georgia Power Company with representative cogeneration capacity and individual plant characteristics is analyzed in order to demonstrate the solution process.

  5. High performance transistors via aligned polyfluorene-sorted carbon nanotubes

    SciTech Connect (OSTI)

    Brady, Gerald J.; Joo, Yongho; Singha Roy, Susmit; Gopalan, Padma; Arnold, Michael S.

    2014-02-24

    We evaluate the performance of exceptionally electronic-type sorted, semiconducting, aligned single-walled carbon nanotubes (s-SWCNTs) in field effect transistors (FETs). High on-conductance and high on/off conductance modulation are simultaneously achieved at channel lengths which are both shorter and longer than individual s-SWCNTs. The s-SWCNTs are isolated from heterogeneous mixtures using a polyfluorene-derivative as a selective agent and aligned on substrates via dose-controlled, floating evaporative self-assembly at densities of ?50 s-SWCNTs ?m{sup ?1}. At a channel length of 9??m the s-SWCNTs percolate to span the FET channel, and the on/off ratio and charge transport mobility are 2.2??10{sup 7} and 46?cm{sup 2}?V{sup ?1}?s{sup ?1}, respectively. At a channel length of 400?nm, a large fraction of the s-SWCNTs directly span the channel, and the on-conductance per width is 61??S??m{sup ?1} and the on/off ratio is 4??10{sup 5}. These results are considerably better than previous solution-processed FETs, which have suffered from poor on/off ratio due to spurious metallic nanotubes that bridge the channel. 4071 individual and small bundles of s-SWCNTs are tested in 400?nm channel length FETs, and all show semiconducting behavior, demonstrating the high fidelity of polyfluorenes as selective agents and the promise of assembling s-SWCNTs from solution to create high performance semiconductor electronic devices.

  6. Performance optimization of solar cells based on colloidal lead sulfide nanocrystals

    SciTech Connect (OSTI)

    Ulfa, Maria

    2014-02-24

    Colloidal semiconducting quantum dot nanocrystals (NCs) have attracted extensive interest as active building-block for low-cost solution-processed photovoltaic due to their size tunable absorption from the visible to near IR. Among various nanocrystal composition, lead sulfide (PbS), having a bulk bandgap of 0.41 eV, are particularly attractive for photovoltaic applications due to their excellent photosensitivity in the near IR. Starting from colloidal synthesis, in this project functional solar cells are fabricated and characterized based on the nearly monodispersed colloidal PbS nanocrystals that we synthesized. These NC-solar cells are fabricated under a “depleted heterojunction” device architecture containing a planar “tipe II” heretojunction formed by a layer of electron-transporting TiO{sub 2} and a layer of PbS NCs. Relevant structural, optical, and electrical characterizations are performed on NCs and their devices. To understand the operational mechanism of these NC-based solar cells, various material and device aspects are investigated in this work aiming for optimized photovoltaic performance. These aspects include the effect of: (1) NC dimensions (and thus their band gaps); (2) passivation of surface traps through post-synthesis treatments; (3) NC surface ligand-exchange; and (4) interfacial modifications at the heterojunction. The most optimized photovoltaic performance is found after combining the surface trap passivation strategy by halides, ligand-exchange by 3-mercaptopropionic acids, and interfacial TiCl4 treatment, leading to a peak open-circuit voltage of 0.53 V, a short-circuit current density of 14.03 mAcm{sup −2}, and a power conversion efficiency of 3.25%.

  7. High Efficiency, Illumination Quality OLEDs for Lighting

    SciTech Connect (OSTI)

    Joseph Shiang; James Cella; Kelly Chichak; Anil Duggal; Kevin Janora; Chris Heller; Gautam Parthasarathy; Jeffery Youmans; Joseph Shiang

    2008-03-31

    The goal of the program was to demonstrate a 45 lumen per watt white light device based upon the use of multiple emission colors through the use of solution processing. This performance level is a dramatic extension of the team's previous 15 LPW large area illumination device. The fundamental material system was based upon commercial polymer materials. The team was largely able to achieve these goals, and was able to deliver to DOE a 90 lumen illumination source that had an average performance of 34 LPW a 1000 cd/m{sup 2} with peak performances near 40LPW. The average color temperature is 3200K and the calculated CRI 85. The device operated at a brightness of approximately 1000cd/m{sup 2}. The use of multiple emission colors particularly red and blue, provided additional degrees of design flexibility in achieving white light, but also required the use of a multilayered structure to separate the different recombination zones and prevent interconversion of blue emission to red emission. The use of commercial materials had the advantage that improvements by the chemical manufacturers in charge transport efficiency, operating life and material purity could be rapidly incorporated without the expenditure of additional effort. The program was designed to take maximum advantage of the known characteristics of these material and proceeded in seven steps. (1) Identify the most promising materials, (2) assemble them into multi-layer structures to control excitation and transport within the OLED, (3) identify materials development needs that would optimize performance within multilayer structures, (4) build a prototype that demonstrates the potential entitlement of the novel multilayer OLED architecture (5) integrate all of the developments to find the single best materials set to implement the novel multilayer architecture, (6) further optimize the best materials set, (7) make a large area high illumination quality white OLED. A photo of the final deliverable is shown. In 2003, a large area, OLED based illumination source was demonstrated that could provide light with a quality, quantity, and efficiency on par with what can be achieved with traditional light sources. The demonstration source was made by tiling together 16 separate 6-inch x 6-inch blue-emitting OLEDs. The efficiency, total lumen output, and lifetime of the OLED based illumination source were the same as what would be achieved with an 80 watt incandescent bulb. The devices had an average efficacy of 15 LPW and used solution-processed OLEDs. The individual 6-inch x 6-inch devices incorporated three technology strategies developed specifically for OLED lighting -- downconversion for white light generation, scattering for outcoupling efficiency enhancement, and a scalable monolithic series architecture to enable large area devices. The downconversion approach consists of optically coupling a blue-emitting OLED to a set of luminescent layers. The layers are chosen to absorb the blue OLED emission and then luminescence with high efficiency at longer wavelengths. The composition and number of layers are chosen so that the unabsorbed blue emission and the longer wavelength re-emission combine to make white light. A downconversion approach has the advantage of allowing a wide variety of colors to be made from a limited set of blue emitters. In addition, one does not have to carefully tune the emission wavelength of the individual electro-luminescent species within the OLED device in order to achieve white light. The downconversion architecture used to develop the 15LPW large area light source consisted of a polymer-based blue-emitting OLED and three downconversion layers. Two of the layers utilized perylene based dyes from BASF AG of Germany with high quantum efficiency (>98%) and one of the layers consisted of inorganic phosphor particles (Y(Gd)AG:Ce) with a quantum efficiency of {approx}85%. By independently varying the optical density of the downconversion layers, the overall emission spectrum could be adjusted to maximize performance for lighting (e.g. blackbody temperature, color rendering and luminous efficacy) while keeping the properties of the underlying blue OLED constant. The success of the downconversion approach is ultimately based upon the ability to produce efficient emission in the blue. Table 1 presents a comparison of the current performance of the conjugated polymer, dye-doped polymer, and dendrimer approaches to making a solution-processed blue OLED as 2006. Also given is the published state of the art performance of a vapor-deposited blue OLED. One can see that all the approaches to a blue OLED give approximately the same external quantum efficiency at 500 cd/m{sup 2}. However, due to its low operating voltage, the fluorescent conjugated polymer approach yields a superior power efficiency at the same brightness.

  8. DHS Summer Student Project Report

    SciTech Connect (OSTI)

    Kawamoto, S

    2005-08-19

    Tetanus and botulinum neurotoxins are among the most potent toxins known to man (Montecucco et al. al., 1995). Produced by the Clostridium tetani and Clostridium botulinum bacteria, respectively, these toxins concentrate in presynaptic axons and inhibit the release of neurotransmitters leading to paralysis and possibly death. Due to the potency of this lethal class of neurotoxins, we have undertaken a project to develop high affinity ligands that specifically bind to these toxins. Such compounds can have significant implications in both the design of detection systems to monitor for the possible release of these neurotoxins into the public and also the design of possible therapeutics to treat individuals exposed to tetanus or botulinum neurotoxins. The Clostridial neurotoxins are synthesized as 150 kDa proteins that are post-translationally cleaved into N- and C-terminal fragments held together by a single disulfide bond. The tetanus C-terminal fragment (TetC) has been shown to bind specifically to gangliosides present on the neuronal membrane surface and facilitate endocytosis of the toxin (Morris et al., 1980). Once the toxin is internalized in a membrane-bound vesicle, the light chain (N-terminal fragment) translocates to the cytosol where it interferes with neurotransmitter release. Previous work has demonstrated that various small molecule and peptide-based compounds bind to TetC, albeit in different locations. Among these molecules are the anticancer agent doxorubicin (Dox) and the tripeptides WEY and YEW (Figure 1; Cosman et al. al., 2002). The crystal structure of botulinum toxin and Dox (PDB code: 1I1E) demonstrates that Dox binds in a surface groove of in C-terminal fragment that is conserved in both botulinum and tetanus toxins. Similarly, YEW has been shown to bind to a second binding site that is highly conserved and also relatively close to the binding site of Dox. Thus, in our quest to design and synthesize high affinity ligands, we proposed to link Dox and YEW (or WEY) in hopes of creating a bidentate ligand. In theory, such a ligand could have a binding affinity approaching the product of the two binding affinities of the individual ligands. For my internship project, I was charged with the task of creating libraries of compounds linking Dox and YEW (or WEY) with linkers of varying lengths (Figure 2a). In addition, I was to attach a fluorescein dye to the molecules (Figure 2b) so that they could be used to develop a fluorescence polarization (FP) binding assay. The FP assay will greatly increase the ease with which future ligands can be rapidly screened and binding affinities can be accurately determined. As a side project, I worked on optimizing the conditions necessary to employ the Huisgen 1,3-dipolar cycloaddition reaction to be able to optimize linker lengths and possibly compound solubility (Huisgen, 1984). This reaction, often termed ''click chemistry'', utilizes molecules terminally functionalized with either an acetylene moiety or an azide. In the presence of a copper(I) catalyst, the alkyne and azide undergo a step-wise cycloaddition reaction to link the two molecules together via the formation of a 1,4-disubstituted triazole ring (Figure 3; Rostovtsev et al., 2002). By varying the length of the tethers between the terminal acetylene or azide and their respective molecules, the overall length of the linker between the two molecules can be ''fine tuned'' by one carbon unit at a time. At the completion of my internship I had synthesized conjugates of Doxorubicin and N-acyl-WEY linked together by linkers having 0-2 polyethylene glycol (PEG) linkers. These compounds are currently being used in experiments that employ electrospray ionization mass spectrometry (ESI-MS) to determine whether they bind to TetC with higher affinity than either Dox or WEY alone. I also synthesized the fluorescein tagged versions of the same three molecules. It is expected that these molecules will be used in the near future to develop a fluorescence polarization-based competitive binding assay for TetC and possibly botuli

  9. Flow-Solution-Liquid-Solid Growth of Semiconductor Nanowires: A Novel Approach for Controlled Synthesis

    SciTech Connect (OSTI)

    Hollingsworth, Jennifer A.; Palaniappan, Kumaranand; Laocharoensuk, Rawiwan; Smith, Nickolaus A.; Dickerson, Robert M.; Casson, Joanna L.; Baldwin, Jon K.

    2012-06-07

    Semiconductor nanowires (SC-NWs) have potential applications in diverse technologies from nanoelectronics and photonics to energy harvesting and storage due to their quantum-confined opto-electronic properties coupled with their highly anisotropic shape. Here, we explore new approaches to an important solution-based growth method known as solution-liquid-solid (SLS) growth. In SLS, molecular precursors are reacted in the presence of low-melting metal nanoparticles that serve as molten fluxes to catalyze the growth of the SC-NWs. The mechanism of growth is assumed to be similar to that of vapor-liquid-solid (VLS) growth, with the clear distinctions of being conducted in solution in the presence of coordinating ligands and at relatively lower temperatures (<300 C). The resultant SC-NWs are soluble in common organic solvents and solution processable, offering advantages such as simplified processing, scale-up, ultra-small diameters for quantum-confinement effects, and flexible choice of materials from group III-V to groups II-VI, IV-VI, as well as truly ternary I-III-VI semiconductors as we recently demonstrates. Despite these advantages of SLS growth, VLS offers several clear opportunities not allowed by conventional SLS. Namely, VLS allows sequential addition of precursors for facile synthesis of complex axial heterostructures. In addition, growth proceeds relatively slowly compared to SLS, allowing clear assessments of growth kinetics. In order to retain the materials and processing flexibility afforded by SLS, but add the elements of controlled growth afforded by VLS, we transformed SLS into a flow based method by adapting it to synthesis in a microfluidic system. By this new method - so-called 'flow-SLS' (FSLS) - we have now demonstrated unprecedented fabrication of multi-segmented SC-NWs, e.g., 8-segmented CdSe/ZnSe defined by either compositionally abrupt or alloyed interfaces as a function of growth conditions. In addition, we have studied growth rates as a function of catalyst size/SC-NW diameter and shown for the first time that SLS is governed by Gibbs-Thomson effects. Lastly, from an applications standpoint, we report growth of SC-NWs from a range of substrates, including ITO-coated glass for fabrication of hybrid photovoltaic devices, comparing these to their quasi zero-dimensional quantum-dot counterparts.

  10. Fundamental mechanisms of micromachine reliability

    SciTech Connect (OSTI)

    DE BOER,MAARTEN P.; SNIEGOWSKI,JEFFRY J.; KNAPP,JAMES A.; REDMOND,JAMES M.; MICHALSKE,TERRY A.; MAYER,THOMAS K.

    2000-01-01

    Due to extreme surface to volume ratios, adhesion and friction are critical properties for reliability of Microelectromechanical Systems (MEMS), but are not well understood. In this LDRD the authors established test structures, metrology and numerical modeling to conduct studies on adhesion and friction in MEMS. They then concentrated on measuring the effect of environment on MEMS adhesion. Polycrystalline silicon (polysilicon) is the primary material of interest in MEMS because of its integrated circuit process compatibility, low stress, high strength and conformal deposition nature. A plethora of useful micromachined device concepts have been demonstrated using Sandia National Laboratories' sophisticated in-house capabilities. One drawback to polysilicon is that in air the surface oxidizes, is high energy and is hydrophilic (i.e., it wets easily). This can lead to catastrophic failure because surface forces can cause MEMS parts that are brought into contact to adhere rather than perform their intended function. A fundamental concern is how environmental constituents such as water will affect adhesion energies in MEMS. The authors first demonstrated an accurate method to measure adhesion as reported in Chapter 1. In Chapter 2 through 5, they then studied the effect of water on adhesion depending on the surface condition (hydrophilic or hydrophobic). As described in Chapter 2, they find that adhesion energy of hydrophilic MEMS surfaces is high and increases exponentially with relative humidity (RH). Surface roughness is the controlling mechanism for this relationship. Adhesion can be reduced by several orders of magnitude by silane coupling agents applied via solution processing. They decrease the surface energy and render the surface hydrophobic (i.e. does not wet easily). However, only a molecular monolayer coats the surface. In Chapters 3-5 the authors map out the extent to which the monolayer reduces adhesion versus RH. They find that adhesion is independent of RH up to a threshold value, depending on the coating chemistry. The mechanism for the adhesion increase beyond this threshold value is that the coupling agent reconfigures from a surface to a bulk phase (Chapter 3). To investigate the details of how the adhesion increase occurs, the authors developed the mechanics for adhesion hysteresis measurements. These revealed that near-crack tip compression is the underlying cause of the adhesion increase (Chapter 4). A vacuum deposition chamber for silane coupling agent deposition was constructed. Results indicate that vapor deposited coatings are less susceptible to degradation at high RH (Chapter 5). To address issues relating to surfaces in relative motion, a new test structure to measure friction was developed. In contrast to other surface micromachined friction test structures, uniform apparent pressure is applied in the frictional contact zone (Chapter 6). The test structure will enable friction studies over a large pressure and dynamic range. In this LDRD project, the authors established an infrastructure for MEMS adhesion and friction metrology. They then characterized in detail the performance of hydrophilic and hydrophobic films under humid conditions, and determined mechanisms which limit this performance. These studies contribute to a fundamental understanding for MEMS reliability design rules. They also provide valuable data for MEMS packaging requirements.

  11. LITERATURE REVIEWS TO SUPPORT ION EXCHANGE TECHNOLOGY SELECTION FOR MODULAR SALT PROCESSING

    SciTech Connect (OSTI)

    King, W

    2007-11-30

    This report summarizes the results of literature reviews conducted to support the selection of a cesium removal technology for application in a small column ion exchange (SCIX) unit supported within a high level waste tank. SCIX is being considered as a technology for the treatment of radioactive salt solutions in order to accelerate closure of waste tanks at the Savannah River Site (SRS) as part of the Modular Salt Processing (MSP) technology development program. Two ion exchange materials, spherical Resorcinol-Formaldehyde (RF) and engineered Crystalline Silicotitanate (CST), are being considered for use within the SCIX unit. Both ion exchange materials have been studied extensively and are known to have high affinities for cesium ions in caustic tank waste supernates. RF is an elutable organic resin and CST is a non-elutable inorganic material. Waste treatment processes developed for the two technologies will differ with regard to solutions processed, secondary waste streams generated, optimum column size, and waste throughput. Pertinent references, anticipated processing sequences for utilization in waste treatment, gaps in the available data, and technical comparisons will be provided for the two ion exchange materials to assist in technology selection for SCIX. The engineered, granular form of CST (UOP IE-911) was the baseline ion exchange material used for the initial development and design of the SRS SCIX process (McCabe, 2005). To date, in-tank SCIX has not been implemented for treatment of radioactive waste solutions at SRS. Since initial development and consideration of SCIX for SRS waste treatment an alternative technology has been developed as part of the River Protection Project Waste Treatment Plant (RPP-WTP) Research and Technology program (Thorson, 2006). Spherical RF resin is the baseline media for cesium removal in the RPP-WTP, which was designed for the treatment of radioactive waste supernates and is currently under construction in Hanford, WA. Application of RF for cesium removal in the Hanford WTP does not involve in-riser columns but does utilize the resin in large scale column configurations in a waste treatment facility. The basic conceptual design for SCIX involves the dissolution of saltcake in SRS Tanks 1-3 to give approximately 6 M sodium solutions and the treatment of these solutions for cesium removal using one or two columns supported within a high level waste tank. Prior to ion exchange treatment, the solutions will be filtered for removal of entrained solids. In addition to Tanks 1-3, solutions in two other tanks (37 and 41) will require treatment for cesium removal in the SCIX unit. The previous SCIX design (McCabe, 2005) utilized CST for cesium removal with downflow supernate processing and included a CST grinder following cesium loading. Grinding of CST was necessary to make the cesium-loaded material suitable for vitrification in the SRS Defense Waste Processing Facility (DWPF). Because RF resin is elutable (and reusable) and processing requires conversion between sodium and hydrogen forms using caustic and acidic solutions more liquid processing steps are involved. The WTP baseline process involves a series of caustic and acidic solutions (downflow processing) with water washes between pH transitions across neutral. In addition, due to resin swelling during conversion from hydrogen to sodium form an upflow caustic regeneration step is required. Presumably, one of these basic processes (or some variation) will be utilized for MSP for the appropriate ion exchange technology selected. CST processing involves two primary waste products: loaded CST and decontaminated salt solution (DSS). RF processing involves three primary waste products: spent RF resin, DSS, and acidic cesium eluate, although the resin is reusable and typically does not require replacement until completion of multiple treatment cycles. CST processing requires grinding of the ion exchange media, handling of solids with high cesium loading, and handling of liquid wash and conditioning solutions. RF processing requires h