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We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


1

Roll-to-Roll Solution-Processible Small-Molecule OLEDs  

SciTech Connect (OSTI)

The objective of this program is to develop key knowledge and make critical connections between technologies needed to enable low-cost manufacturing of OLED lighting products. In particular, the program was intended to demonstrate the feasibility of making high performance Small-Molecule OLEDs (SM-OLED) using a roll-to-roll (R2R) wet-coating technique by addressing the following technical risks (1) Whether the wet-coating technique can provide high performance OLEDs, (2) Whether SM-OLED can be made in a R2R manner, (3) What are the requirements for coating equipment, and (4) Whether R2R OLEDs can have the same performance as the lab controls. The program has been managed and executed according to the Program Management Plan (PMP) that was first developed at the beginning of the program and further revised accordingly as the program progressed. Significant progress and risk reductions have been accomplished by the end of the program. Specific achievements include: (1) Demonstrated that wet-coating can provide OLEDs with high LPW and long lifetime; (2) Demonstrated R2R OLEDs can be as efficient as batch controls (Figure 1) (3) Developed & validated basic designs for key equipment necessary for R2R SM-OLEDs; (4) Developed know-hows & specifications on materials & ink formulations critical to wetcoating; (5) Developed key R2R processes for each OLED layer (6) Identified key materials and components such as flexible barrier substrates necessary for R2R OLEDs.

Liu, Jie Jerry

2012-07-31T23:59:59.000Z

2

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

SciTech Connect (OSTI)

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.

Gupta, Vinay, E-mail: drvinaygupta@netscape.net [Physics of Energy Harvesting Division, Organic and Hybrid Solar Cell Group, CSIR-National Physical Laboratory, New Delhi-110012 (India) [Physics of Energy Harvesting Division, Organic and Hybrid Solar Cell Group, CSIR-National Physical Laboratory, New Delhi-110012 (India); Department of Physics, University of California, Santa Barbara, California 93106 (United States); Upreti, Tanvi; Chand, Suresh [Physics of Energy Harvesting Division, Organic and Hybrid Solar Cell Group, CSIR-National Physical Laboratory, New Delhi-110012 (India)] [Physics of Energy Harvesting Division, Organic and Hybrid Solar Cell Group, CSIR-National Physical Laboratory, New Delhi-110012 (India)

2013-12-16T23:59:59.000Z

3

Commercial assessment of roll to roll manufacturing of electronic displays  

E-Print Network [OSTI]

The cost of manufacturing electronic displays currently limits the range of applications and markets into which it is currently economically feasible to adopt displays. Roll-to-roll manufacturing has been identified by the ...

Randolph, Michael Aaron

2006-01-01T23:59:59.000Z

4

Vehicle Technologies Office Merit Review 2014: Roll-to-Roll Electrode...  

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

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

5

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

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

Merit Review 2014: Roll-to-Roll Electrode Processing NDE for Advanced Lithium Secondary Batteries In-situ characterization and diagnostics of mechanical degradation in electrodes...

6

Design and manufacturing of high precision roll-to-roll multilayer printing machine -- machine upgrade  

E-Print Network [OSTI]

In 2008, a group of MIT Master of Engineering students built a roll to roll machine for printing thiol onto a flexible gold substrate by self-assembly. The machine demonstrated good performance in high speed printing (400 ...

Zhu, Yufei

2009-01-01T23:59:59.000Z

7

Roll-to-Roll Nanomanufacturing Processes and Applications to Display and Solar Cell Devices  

E-Print Network [OSTI]

Roll-to-Roll Nanomanufacturing Processes and Applications to Display and Solar Cell Devices% enhanced the power efficiency in organic solar cells as compared with devices made by ITO. BIOGRAPHY L. Jay related to nanotechnologies and photonics, including symposium chair of two MRS topical conferences

Keaveny, Tony

8

Low-cost Sensor Tape for Environmental Sensing Based on Roll-to-roll Manufacturing Process  

E-Print Network [OSTI]

Abstract-- We describe the concept of fabricating low-cost sensor tape for fine-grid environmental sensing connections with low-cost conductive inkjet printed copper traces. Our first attempt is to fabricate humidityLow-cost Sensor Tape for Environmental Sensing Based on Roll-to-roll Manufacturing Process Nan

9

CONTINUOUS ROLL-TO-ROLL SERPENTINE DEPOSITION FOR HIGH THROUGHPUT a-Si PV MANUFACTURING  

E-Print Network [OSTI]

a number of advantages in a fully automated high throughput PV module production plant [l-18--a significant problem in many glass substrate amorphous silicon alloy PV module manufacturing plants. ECDCONTINUOUS ROLL-TO-ROLL SERPENTINE DEPOSITION FOR HIGH THROUGHPUT a-Si PV MANUFACTURING M. Izu, H

Deng, Xunming

10

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

SciTech Connect (OSTI)

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 isostatic–isobaric 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.

Maydannik, Philipp S., E-mail: philipp.maydannik@lut.fi; Kääriäinen, Tommi O.; Lahtinen, Kimmo; Cameron, David C. [Advanced Surface Technology Research Laboratory, Lappeenranta University of Technology, Sammonkatu 12, 50130 Mikkeli (Finland); Söderlund, Mikko; Soininen, Pekka [Beneq Oy, P.O. Box 262, 01511 Vantaa (Finland); Johansson, Petri; Kuusipalo, Jurkka [Tampere University of Technology, Paper Converting and Packaging Technology, P.O. Box 589, 33101 Tampere (Finland); Moro, Lorenza; Zeng, Xianghui [Samsung Cheil Industries, San Jose R and D Center, 2186 Bering Drive, San Jose, California 95131 (United States)

2014-09-01T23:59:59.000Z

11

A direct-write thick-film lithography process for multi-parameter control of tooling in continuous roll-to-roll microcontact printing  

E-Print Network [OSTI]

Roll-to-roll (R2R) microcontact printing ([mu]CP) aims to transform micron-precision soft lithography in a continuous, large-scale, high-throughput process for large-area surface patterning, flexible electronics and ...

Nietner, Larissa F

2014-01-01T23:59:59.000Z

12

Design and development of high precision elastomeric-stamp wrapping system for roll-to-roll multi-layer microcontact printing  

E-Print Network [OSTI]

Microcontact printing is an emerging printing technique that could potentially find application in the electronics industry. High-speed roll-to-roll equipment was built at Nano Terra, Inc in 2008, for microcontact printing. ...

Datar, Charudatta Achyut

2009-01-01T23:59:59.000Z

13

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

SciTech Connect (OSTI)

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 0.5–3 kW in the pressure range of 0.2–10 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.

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

2013-07-15T23:59:59.000Z

14

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

SciTech Connect (OSTI)

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.

Rossander, Lea H.; Zawacka, Natalia K.; Dam, Henrik F.; Krebs, Frederik C.; Andreasen, Jens W., E-mail: jewa@dtu.dk [Department of Energy Conversion and Storage, Technical University of Denmark, Frederiksborgvej 399, DK-4000 (Denmark)

2014-08-15T23:59:59.000Z

15

Small Molecule Solution-Processed Bulk Heterojunction Solar Cells  

E-Print Network [OSTI]

, Laboratory of Polymer and Composite Technology, Lausanne A large source of interest in organic photovoltaics to lateral structures with sizes of about 300 nm. The UV-Vis absorbance spectra of a SQ:PCBM blend film:PCBM blends with varying composition and indicate an eutectic system. This might provide a strategy to obtain

Candea, George

16

Continuous roll-to-roll a-Si photovoltaic manufacturing technology. Semiannual technical progress report, 1 April 1992--30 September 1992  

SciTech Connect (OSTI)

This report describes work performed by ECD to advance its roll-to-roll, triple-junction photovoltaic manufacturing technologies; to reduce the module production costs; to increase the stabilized module performance; and to expand the commercial capacity utilizing ECD technology. The 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/W{sub p}. Major efforts during Phase I are (1) the optimization of the high-performance back-reflector system, (2) the optimization of a-Si-Ge narrow band-gap solar cell, and (3) the optimization of the stable efficiency of the module. The goal is to achieve a stable 8% efficient 0.3-m {times} 1.2-m (1-ft {times} 4-ft) module. Also, the efforts include work on a proprietary, high-deposition-rate, microwave plasma, CVD manufacturing technology; and on the investigation of material cost reduction.

Izu, M. [Energy Conversion Devices, Inc., Troy, MI (United States)

1993-04-01T23:59:59.000Z

17

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

18

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

SciTech Connect (OSTI)

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.

Chang, Yung-Ting [Institute of Chemistry, Academia Sinica, Taipei, Taiwan 11529, Taiwan (China); Department of Electrical Engineering, Graduate Institute of Photonics and Optoelectronics, National Taiwan University, Taipei, Taiwan 10617, Taiwan (China); Liu, Shun-Wei [Department of Electronic Engineering, Mingchi University of Technology, New Taipei, Taiwan 24301, Taiwan (China); Yuan, Chih-Hsien; Lee, Chih-Chien [Department of Electronic Engineering, National Taiwan University of Science and Technology, Taipei, Taiwan 10607, Taiwan (China); Ho, Yu-Hsuan; Wei, Pei-Kuen [Research Center for Applied Science Academia Sinica, Taipei, Taiwan 11527, Taiwan (China); Chen, Kuan-Yu [Chilin Technology Co., LTD, Tainan City, Taiwan 71758, Taiwan (China); Lee, Yi-Ting; Wu, Min-Fei; Chen, Chin-Ti, E-mail: cchen@chem.sinica.edu.tw, E-mail: chihiwu@cc.ee.ntu.edu.tw [Institute of Chemistry, Academia Sinica, Taipei, Taiwan 11529, Taiwan (China); Wu, Chih-I, E-mail: cchen@chem.sinica.edu.tw, E-mail: chihiwu@cc.ee.ntu.edu.tw [Department of Electrical Engineering, Graduate Institute of Photonics and Optoelectronics, National Taiwan University, Taipei, Taiwan 10617, Taiwan (China)

2013-11-07T23:59:59.000Z

19

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

20

Multimonth controlled small molecule release from biodegradable thin films  

E-Print Network [OSTI]

Long-term, localized delivery of small molecules from a biodegradable thin film is challenging owing to their low molecular weight and poor charge density. Accomplishing highly extended controlled release can facilitate ...

Hammond, Paula T.

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


21

Electrochemical deposition of small molecules for electronic materials   

E-Print Network [OSTI]

The method of the deposition of films of small molecules for use in electronic applications is just as important as the molecule design itself as the film’s morphology and continuity influence the performance of the ...

Allwright, Emily Marieke

2014-11-27T23:59:59.000Z

22

Low-Temperature, Solution-Processed Molybdenum Oxide Hole-Collection Layer for Organic Photovoltaics  

SciTech Connect (OSTI)

We have utilized a commercially available metal-organic precursor to develop a new, low-temperature, solution-processed molybdenum oxide (MoO{sub x}) hole-collection layer (HCL) for organic photovoltaic (OPV) devices that is compatible with high-throughput roll-to-roll manufacturing. Thermogravimetric analysis indicates complete decomposition of the metal-organic precursor by 115 C in air. Acetonitrile solutions spin-cast in a N{sub 2} atmosphere and annealed in air yield continuous thin films of MoO{sub x}. Ultraviolet, inverse, and X-ray photoemission spectroscopies confirm the formation of MoO{sub x} and, along with Kelvin probe measurements, provide detailed information about the energetics of the MoO{sub x} thin films. Incorporation of these films into conventional architecture bulk heterojunction OPV devices with poly(3-hexylthiophene) and [6,6]-phenyl-C{sub 61} butyric acid methyl ester afford comparable power conversion efficiencies to those obtained with the industry-standard material for hole injection and collection: poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS). The MoO{sub x} HCL devices exhibit slightly reduced open circuit voltages and short circuit current densities with respect to the PEDOT:PSS HCL devices, likely due in part to charge recombination at Mo{sup 5+} gap states in the MoO{sub x} HCL, and demonstrate enhanced fill factors due to reduced series resistance in the MoO{sub x} HCL.

Hammond, S. R.; Meyer, J.; Widjonarko, N. E.; Ndione, P. F.; Sigdel, A. K.; Garcia, A.; Miedaner, A.; Lloyd, M. T.; Kahn, A.; Ginley, D. S.; Berry, J. J.; Olson, D. C.

2012-02-21T23:59:59.000Z

23

Solution-Procesed Small-Molecule OLED Luminaire for Interior Illumination  

SciTech Connect (OSTI)

Prototype lighting panels and luminaires were fabricated using DuPont Displaysâ?? 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.

Parker, Ian

2012-02-29T23:59:59.000Z

24

Polymer and small molecule based hybrid light source  

DOE Patents [OSTI]

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.

Choong, Vi-En (Carlsbad, CA); Choulis, Stelios (Nuremberg, DE); Krummacher, Benjamin Claus (Regensburg, DE); Mathai, Mathew (Monroeville, PA); So, Franky (Gainesville, FL)

2010-03-16T23:59:59.000Z

25

Roll-to-Roll Embedding of Conductive Sintered Silver Grids.  

E-Print Network [OSTI]

?? R2R embedding of conductive sintered grids: Within the organic light emitting diode(OLED) and organic photovoltaic(OPV) applications, to improve the efficiency of these devices, high… (more)

Pagudala, Ashish Kumar

2012-01-01T23:59:59.000Z

26

Studies Relevent to Catalytic Activation Co & other small Molecules  

SciTech Connect (OSTI)

Detailed annual and triannual reports describing the progress accomplished during the tenure of this grant were filed with the Program Manager for Catalysis at the Office of Basic Energy Sciences. To avoid unnecessary duplication, the present report will provide a brief overview of the research areas that were sponsored by this grant and list the resulting publications and theses based on this DOE supported research. The scientific personnel participating in (and trained by) this grant's research are also listed. Research carried out under this DOE grant was largely concerned with the mechanisms of the homogeneous catalytic and photocatalytic activation of small molecules such as carbon monoxide, dihydrogen and various hydrocarbons. Much of the more recent effort has focused on the dynamics and mechanisms of reactions relevant to substrate carbonylations by homogeneous organometallic catalysts. A wide range of modern investigative techniques were employed, including quantitative fast reaction methodologies such as time-resolved optical (TRO) and time-resolved infrared (TRIR) spectroscopy and stopped flow kinetics. Although somewhat diverse, this research falls within the scope of the long-term objective of applying quantitative techniques to elucidate the dynamics and understand the principles of mechanisms relevant to the selective and efficient catalytic conversions of fundamental feedstocks to higher value materials.

Ford, Peter C

2005-02-22T23:59:59.000Z

27

E-Print Network 3.0 - applied small molecule Sample Search Results  

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

monolayers... .2.2 Deposition of Molecules For the investigation of the transport through small molecules such as hydro- gen... for several reasons. First, it strongly chemisorbs...

28

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

DOE Patents [OSTI]

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.

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

2014-01-14T23:59:59.000Z

29

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

SciTech Connect (OSTI)

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.

Hellerich, Emily [Ames Laboratory] [Ames Laboratory

2013-05-15T23:59:59.000Z

30

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

ScienceCinema (OSTI)

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

Gallivan, Justin [Emory University

2013-01-22T23:59:59.000Z

31

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

SciTech Connect (OSTI)

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

Gallivan, Justin [Emory University] [Emory University

2012-03-21T23:59:59.000Z

32

Roll-to-Roll Electrode Processing NDE for Advanced Lithium Secondary...  

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

cross-web laser thickness measurement, installation of IR camera on slot-die coater, and identification of capacity fade mechanisms for TODA HE5050 (Presented at 2013 DOE AMR). *...

33

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

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

Ridge National Laboratory Partners 3 Managed by UT-Battelle for the U.S. Department of Energy May 17, 2012 Project Objectives * Main Objective: To raise the production yield of...

34

Roll-To-Roll Process for Transparent Metal Electrodes in OLED Manufacturing  

SciTech Connect (OSTI)

This program will develop and demonstrate a new manufacturing technology that can help to improve the efficiency and reduce the cost of producing the next generation solid-state lighting (OLEDs)for a broad range of commercial applications. This will not only improve US competitiveness in the manufacturing sector but will also result in a positive impact in meeting the Department of Energy’s goal of developing high efficiency lighting while reducing the environmental impact.

Slafer, W. Dennis

2010-06-02T23:59:59.000Z

35

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

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

the diagnostic tools in-situ XRD, TEM, electron diffraction, magnetic susceptibility, and neutron scattering to quantify effect of microstructural changes on capacity fade and...

36

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

Energy Savers [EERE]

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Office of Inspector GeneralDepartment of Energy fromCommentsRevolving Loan Funds Revolving LoanA l i cSecondary

37

Precision control of cylindrical stamp contact in a continuous roll-to-roll microcontact printing machine  

E-Print Network [OSTI]

Microcontact printing is a form of soft lithography that uses a molded elastomeric stamp to print patterns with micron and sub-micron scale features. This is an effective low-cost technique for replicating master patterns ...

Libert, Adam M. (Adam Marcus)

2014-01-01T23:59:59.000Z

38

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

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Delicious RankCombustion | Department ofT ib l LPROJECTS IN7 Roadmap for Bioenergy and Biobasedof

39

Vehicle Technologies Office Merit Review 2014: Roll-to-Roll Electrode  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Delicious RankCombustion |Energy Usage »of EnergyTheTwoVulnerabilities |ImprovedMaterialsfor Automotive

40

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

Energy Savers [EERE]

and Materials NDE for Advanced Lithium Secondary Batteries 2013 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation...

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


41

Simulation of a small molecule analogue of a lithium ionomer in an external electric field  

SciTech Connect (OSTI)

We have investigated the ion dynamics in lithium-neutralized 2-pentylheptanoic acid, a small molecule analogue of a precise poly(ethylene-co-acrylic acid) lithium ionomer. Atomistic molecular dynamics simulations were performed in an external electric field. The electric field causes alignment of the ionic aggregates along the field direction. The energetic response of the system to an imposed oscillating electric field for a wide range of frequencies was tracked by monitoring the coulombic contribution to the energy. The susceptibility found in this manner is a component of the dielectric susceptibility typically measured experimentally. A dynamic transition is found and the frequency associated with this transition varies with temperature in an Arrhenius manner. The transition is observed to be associated with rearrangements of the ionic aggregates.

Waters, Sara M.; McCoy, John D., E-mail: mccoy@nmt.edu; Brown, Jonathan R. [Department of Materials Engineering, New Mexico Institute of Mining and Technology, Socorro, New Mexico 87801 (United States)] [Department of Materials Engineering, New Mexico Institute of Mining and Technology, Socorro, New Mexico 87801 (United States); Frischknecht, Amalie L. [Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)] [Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)

2014-01-07T23:59:59.000Z

42

Effective Absorption Enhancement in Small Molecule Organic Solar Cells by Employing Trapezoid Gratings  

E-Print Network [OSTI]

We demonstrate the optical absorption has been enhanced in the small molecule organic solar cells by employing trapezoid grating structure. The enhanced absorption is mainly attributed to both waveguide modes and surface plasmon modes, which has been simulated by using finite-difference time-domain method. The simulated results show that the surface plasmon along the semitransparent metallic Ag anode is excited by introducing the periodical trapezoid gratings, which induce high intensity field increment in the donor layer. Meanwhile, the waveguide modes result a high intensity field in acceptor layer. The increment of field improves the absorption of organic solar cells, significantly, which has been demonstrated by simulating the electrical properties. The simulated results exhibiting 31 % increment of the short-circuit current has been achieved in the optimized device, which is supported by the experimental measurement. The power conversion efficiency of the grating sample obtained in experiment exhibits an...

Chun-Ping, Xiang; Yu, Jin; Bin-Zong, Xu; Wei-Min, Wang; Xin, Wei; Guo-Feng, Song; Yun, Xu

2013-01-01T23:59:59.000Z

43

Novel small molecule induces p53-dependent apoptosis in human colon cancer cells  

SciTech Connect (OSTI)

Using high-throughput screening with small-molecule libraries, we identified a compound, KCG165 [(2-(3-(2-(pyrrolidin-1-yl)ethoxy)-1,10b-dihydro-[1,2,4]triazolo[1,5-c] quinazolin-5(6H)-one)], which strongly activated p53-mediated transcriptional activity. KCG165-induced phosphorylations of p53 at Ser{sup 6}, Ser{sup 15}, and Ser{sup 20}, which are all key residues involved in the activation and stabilization of p53. Consistent with these findings, KCG165 increased level of p53 protein and led to the accumulation of transcriptionally active p53 in the nucleus with the increased occupancy of p53 in the endogenous promoter region of its downstream target gene, p21{sup WAF1/CIP}. Notably, KCG165-induced p53-dependent apoptosis in cancer cells. Furthermore, we suggested topoisomerase II as the molecular target of KCG165. Together, these results indicate that KCG165 may have potential applications as an antitumor agent.

Park, Sang Eun [Drug Discovery Division, Korea Research Institute of Chemical Technology, 100 Jang-dong, Yuseong-gu, Daejeon 305-600 (Korea, Republic of); Min, Yong Ki [Drug Discovery Division, Korea Research Institute of Chemical Technology, 100 Jang-dong, Yuseong-gu, Daejeon 305-600 (Korea, Republic of); Ha, Jae Du [Drug Discovery Division, Korea Research Institute of Chemical Technology, 100 Jang-dong, Yuseong-gu, Daejeon 305-600 (Korea, Republic of); Kim, Bum Tae [Drug Discovery Division, Korea Research Institute of Chemical Technology, 100 Jang-dong, Yuseong-gu, Daejeon 305-600 (Korea, Republic of); Lee, Woo Ghil [Drug Discovery Division, Korea Research Institute of Chemical Technology, 100 Jang-dong, Yuseong-gu, Daejeon 305-600 (Korea, Republic of)]. E-mail: bigguy@krict.re.kr

2007-07-06T23:59:59.000Z

44

Reactivity of low-valent nickel-1,3-BIS (o-Diphenylphosphinophenylthio) propane (arom-PSSP) with small molecules  

E-Print Network [OSTI]

The reactivity of NiO(arom-PSSP) with small molecules was studied in comparison to the reactivity of NIO(PSSP) which was studied by previous members of our group. The low-valent nickel atom in this arom-PSSP ligand exhibited reactivity toward small...

Kang, Jeehee

2012-06-07T23:59:59.000Z

45

All-small-molecule efficient white organic light-emitting diodes by multi-layer blade coating  

E-Print Network [OSTI]

Letter All-small-molecule efficient white organic light-emitting diodes by multi-layer blade-molecule organic light-emitting diodes are fabricated by multi-layer blade coating on hot plate at 80 °C with hot.3 lm/W). Orange emitter iridium(III)bis (4-(4-t-butylphenyl) thie- no[3,2-c]pyridinato-N,C20

Meng, Hsin-Fei

46

Laser desorption/ionization mass spectrometry for direct profiling and imaging of small molecules from raw biological materials  

SciTech Connect (OSTI)

Matrix-assisted laser desorption/ionization(MALDI) mass spectrometry(MS) has been widely used for analysis of biological molecules, especially macromolecules such as proteins. However, MALDI MS has a problem in small molecule (less than 1 kDa) analysis because of the signal saturation by organic matrixes in the low mass region. In imaging MS (IMS), inhomogeneous surface formation due to the co-crystallization process by organic MALDI matrixes limits the spatial resolution of the mass spectral image. Therefore, to make laser desorption/ionization (LDI) MS more suitable for mass spectral profiling and imaging of small molecules directly from raw biological tissues, LDI MS protocols with various alternative assisting materials were developed and applied to many biological systems of interest. Colloidal graphite was used as a matrix for IMS of small molecules for the first time and methodologies for analyses of small metabolites in rat brain tissues, fruits, and plant tissues were developed. With rat brain tissues, the signal enhancement for cerebroside species by colloidal graphite was observed and images of cerebrosides were successfully generated by IMS. In addition, separation of isobaric lipid ions was performed by imaging tandem MS. Directly from Arabidopsis flowers, flavonoids were successfully profiled and heterogeneous distribution of flavonoids in petals was observed for the first time by graphite-assisted LDI(GALDI) IMS.

Cha, Sangwon

2008-05-15T23:59:59.000Z

47

Solution-processed coreshell nanowires for efficient photovoltaic cells  

E-Print Network [OSTI]

Solution-processed core­shell nanowires for efficient photovoltaic cells Jinyao Tang1,3 , Ziyang are promising for photovoltaic appli- cations1­11 , but, so far, nanowire-based solar cells have had lower efficiencies than planar cells made from the same materials6­10,12,13 , even allowing for the generally lower

Yang, Peidong

48

Design and development of a roll-to-roll machine for continuous high-speed microcontact printing  

E-Print Network [OSTI]

Microcontact printing ([mu]CP) is an emerging technique for patterning micro-scale features for electronics, optics, surface modifications, and a variety of other applications. Its many advantages over traditional techniques ...

Stagnaro, Adam

2008-01-01T23:59:59.000Z

49

Heterocyclic small molecule peptidomimetics  

E-Print Network [OSTI]

Pro plot of interaction details betwen domain II of protein G and the C H 1 domain of Fab. Hydrogen bonds betwen these two domains are marked using dashed lines. a. the overal interaction; b. the contact betwen the Fab and protein G ?-sheets...(Gly-Lys) and cyclo(Thr-Gly) monomers; Route b. featuring cyclo(Glu-Lys) and cyclo(Ile-Lys) monomers; c. linker atachment (for 4a-b and 5a-b, there is an additional hydrogenolysis step afterwards using H 2 and Pd-C in MeOH to remove side...

Liu, Jing

2009-05-15T23:59:59.000Z

50

Modulation of Pantothenate Kinase 3 Activity by Small Molecules that Interact with the Substrate/Allosteric Regulatory Domain  

SciTech Connect (OSTI)

Pantothenate kinase (PanK) catalyzes the rate-controlling step in coenzyme A (CoA) biosynthesis. PanK3 is stringently regulated by acetyl-CoA and uses an ordered kinetic mechanism with ATP as the leading substrate. Biochemical analysis of site-directed mutants indicates that pantothenate binds in a tunnel adjacent to the active site that is occupied by the pantothenate moiety of the acetyl-CoA regulator in the PanK3 acetyl-CoA binary complex. A high-throughput screen for PanK3 inhibitors and activators was applied to a bioactive compound library. Thiazolidinediones, sulfonylureas and steroids were inhibitors, and fatty acyl-amides and tamoxifen were activators. The PanK3 activators and inhibitors either stimulated or repressed CoA biosynthesis in HepG2/C3A cells. The flexible allosteric acetyl-CoA regulatory domain of PanK3 also binds the substrates, pantothenate and pantetheine, and small molecule inhibitors and activators to modulate PanK3 activity.

Leonardi, Roberta; Zhang, Yong-Mei; Yun, Mi-Kyung; Zhou, Ruobing; Zeng, Fu-Yue; Lin, Wenwei; Cui, Jimmy; Chen, Taosheng; Rock, Charles O.; White, Stephen W.; Jackowski, Suzanne (SJCH)

2010-09-27T23:59:59.000Z

51

Investigation of solution-processed bismuth-niobium-oxide films  

SciTech Connect (OSTI)

The characteristics of bismuth-niobium-oxide (BNO) films prepared using a solution process were investigated. The BNO film annealed at 550?°C involving three phases: an amorphous phase, Bi{sub 3}NbO{sub 7} 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{sub 4} crystals at 590?°C. The relative dielectric constant also decreased with increasing annealing temperature. Therefore, the high relative dielectric constant of the BNO film annealed at 550?°C is thought to result from the BNO cubic pyrochlore structure. In addition, the BNO films annealed at 500?°C contained approximately 6.5?atm.?% carbon, which was lost at approximately 550?°C. This result suggests that the carbon in the BNO film played an important role in the formation of the cubic pyrochlore structure.

Inoue, Satoshi, E-mail: s-inoue@jaist.ac.jp [Green Device Research Center, Japan Advanced Institute of Science and Technology (JAIST), 2-13 Asahidai, Nomi, Ishikawa 923-1211 (Japan); School of Material Science, Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan); Ariga, Tomoki [Green Device Research Center, Japan Advanced Institute of Science and Technology (JAIST), 2-13 Asahidai, Nomi, Ishikawa 923-1211 (Japan); ERATO Shimoda Nano-Liquid Process Project, Japan Science and Technology Agency (JST), 2-13 Asahidai, Nomi, Ishikawa 923-1211 (Japan); Matsumoto, Shin [School of Material Science, Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan); Onoue, Masatoshi; Miyasako, Takaaki [ERATO Shimoda Nano-Liquid Process Project, Japan Science and Technology Agency (JST), 2-13 Asahidai, Nomi, Ishikawa 923-1211 (Japan); Tokumitsu, Eisuke; Shimoda, Tatsuya [Green Device Research Center, Japan Advanced Institute of Science and Technology (JAIST), 2-13 Asahidai, Nomi, Ishikawa 923-1211 (Japan); School of Material Science, Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan); ERATO Shimoda Nano-Liquid Process Project, Japan Science and Technology Agency (JST), 2-13 Asahidai, Nomi, Ishikawa 923-1211 (Japan); Chinone, Norimichi; Cho, Yasuo [Research Institute of Electrical Communication, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan)

2014-10-21T23:59:59.000Z

52

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

SciTech Connect (OSTI)

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.

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 (GSKPA)

2014-10-02T23:59:59.000Z

53

Continuous Flow Liquid Microjunction Surface Sampling Probe Connected On-line with HPLC/MS for Spatially Resolved Analysis of Small Molecules and Proteins  

SciTech Connect (OSTI)

RATIONALE: A continuous flow liquid microjunction surface sampling probe extracts soluble material from surfaces for direct ionization and detection by MS. Demonstrated here is the on-line coupling of such a probe with HPLC/MS enabling extraction, separation and detection of small molecules and proteins from surfaces in a spatially resolved (~0.5 mm diameter spots) manner. Methods: A continuous flow liquid microjunction surface sampling probe was connected to a 6-port, 2-position valve for extract collection and injection to an HPLC column. A QTRAP 5500 hybrid triple quadrupole linear ion trap equipped with a Turbo V ion source operated in positive ESI mode was used for all experiments. System operation was tested with extraction, separation and detection of propranolol and associated metabolites from drug dosed tissues and proteins from dried sheep blood spots on paper. Results: Confirmed in the tissue were the parent drug and two different hydroxypropranolol glucuronides. The mass spectrometric response for these compounds from different locations in the liver showed an increase with increasing extraction time (5, 20 and 40 s extractions). For on-line separation and detection/identification of extracted proteins from dried sheep blood spots, two major protein peaks dominated the chromatogram and could be correlated with the expected masses for the hemoglobin and chains. Conclusions: Spatially resolved sampling, separation, and detection of small molecules and proteins from surfaces can be accomplished using a continuous flow liquid microjunction surface sampling probe coupled on-line with HPLC/MS detection.

Van Berkel, Gary J [ORNL; Kertesz, Vilmos [ORNL

2013-01-01T23:59:59.000Z

54

Development of low-temperature solution-processed colloidal quantum dot-based solar cells  

E-Print Network [OSTI]

Solution-processed solar cells incorporating organic semiconductors and inorganic colloidal quantum dots (QDs) are potential alternatives to conventional solar cells fabricated via vacuum or high-temperature sintering ...

Chang, Liang-Yi, Ph. D. Massachusetts Institute of Technology

2013-01-01T23:59:59.000Z

55

Reactive scattering of small molecules  

SciTech Connect (OSTI)

In an ultrahigh vacuum system equipped with an effusive molecular beam source, several molecular beam relaxation spectroscopy studies were performed on a stepped Pt(111) single crystal. Carbon monoxide adsorption/desorption was studied as a function of sulfur coverage. Sulfur adsorption at step sites was found to slightly decrease the sticking probability but strongly decrease the carbon monoxide interaction with the surface. The kinetics of desorption were characteristic of the tightest binding state accessible to the adsorbed carbon monoxide. Hydrogen atom recombination and desorption was studied following formaldehyde decomposition. The reaction was second order and the desorption proceeded by two pathways: one associated with the step sites and the other with the terraces. The activation energies for desorption were 25 and 19 kcal/mol for the steps and terraces, respectively and the pre-exponential factors were of the order 0.01 cm/sup 2//s. Adsorbed sulfur and high carbon monoxide surface coverages blocked the high energy hydrogen recombination pathway. The kinetics and mechanism of the hydrogen-oxygen reaction was studied in the temperature range 400 to 1000 K. The reaction proceeded by the sequential addition of hydrogen to oxygen, first to form hydroxyls and then to form water.

Gdowski, G.E.

1985-01-01T23:59:59.000Z

56

Design and development of high precision five-axis positioning system for roll-to-roll multi-layer microcontact printing  

E-Print Network [OSTI]

Microcontact printing is based on the use of elastomeric stamps to transfer ink onto a substrate taking advantage of the self-assembly process. Features as small as 300nm can be easily printed over an extended area. The ...

Baldesi, Paolo

2009-01-01T23:59:59.000Z

57

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

SciTech Connect (OSTI)

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.

Silvestrelli, Pier Luigi; Ambrosetti, Alberto [Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I–35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)] [Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I–35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)

2014-03-28T23:59:59.000Z

58

Solution-processed infrared photovoltaic devices with >10% monochromatic internal quantum efficiency  

E-Print Network [OSTI]

, solution-cast photovoltaics are of urgent interest to realize low-cost solar cells. Polymer, polymerSolution-processed infrared photovoltaic devices with >10% monochromatic internal quantum-fullerene, and polymer-nanocrystal photovoltaics absorb light only to wavelengths as long as 750 nm, with the exception

59

MLN8054, A Small Molecule Inhibitor of Aurora Kinase A, Sensitizes Androgen-Resistant Prostate Cancer to Radiation;Aurora kinase A; MLN8054; Prostate cancer; Radiation  

SciTech Connect (OSTI)

Purpose: To determine whether MLN8054, an Aurora kinase A (Aurora-A) inhibitor causes radiosensitization in androgen-insensitive prostate cancer cells in vitro and in vivo. Methods and Materials: In vitro studies consisted of culturing PC3 and DU145 prostate cancer cells and then immunoblotting Aurora A and phospho-Aurora A after radiation and/or nocodazole with MLN8054. Phases of the cell cycle were measured with flow cytometry. PC3 and DU145 cell lines were measured for survival after treatment with MLN8054 and radiation. Immunofluorescence measured {gamma}-H2AX in the PC3 and DU145 cells after treatment. In vivo studies looked at growth delay of PC3 tumor cells in athymic nude mice. PC3 cells grew for 6 to 8 days in mice treated with radiation, MLN8054, or combined for 7 more days. Tumors were resected and fixed on paraffin and stained for von Willebrand factor, Ki67, and caspase-3. Results: In vitro inhibition of Aurora-A by MLN8054 sensitized prostate cancer cells, as determined by dose enhancement ratios in clonogenic assays. These effects were associated with sustained DNA double-strand breaks, as evidenced by increased immunofluorescence for {gamma}-H2AX and significant G2/M accumulation and polyploidy. In vivo, the addition of MLN8054 (30 mg/kg/day) to radiation in mouse prostate cancer xenografts (PC3 cells) significantly increased tumor growth delay and apoptosis (caspase-3 staining), with reduction in cell proliferation (Ki67 staining) and vascular density (von Willebrand factor staining). Conclusion: MLN8054, a novel small molecule Aurora-A inhibitor showed radiation sensitization in androgen-insensitive prostate cancer in vitro and in vivo. This warrants the clinical development of MLN8054 with radiation for prostate cancer patients.

Moretti, Luigi [Department of Radiation Oncology, Vanderbilt-Ingram Cancer Center, Vanderbilt University, Nashville, Tennessee (United States); Department of Radiation Oncology, Institut Jules Bordet, Universite Libre de Bruxelles, Brussels (Belgium); Niermann, Kenneth; Schleicher, Stephen; Giacalone, Nicholas J.; Varki, Vinod; Kim, Kwang Woon; Kopsombut, Prapaporn; Jung, Dae Kwang [Department of Radiation Oncology, Vanderbilt-Ingram Cancer Center, Vanderbilt University, Nashville, Tennessee (United States); Bo Lu, E-mail: bo.lu@vanderbilt.edu [Department of Radiation Oncology, Vanderbilt-Ingram Cancer Center, Vanderbilt University, Nashville, Tennessee (United States)

2011-07-15T23:59:59.000Z

60

Solution-processed high-performance colloidal quantum dot tandem photodetectors on flexible substrates  

SciTech Connect (OSTI)

We report a high-performance colloidal quantum dot (CQD)-based near-infrared tandem photodetector fabricated on flexible substrates via solution-processed method. The tandem photodetector on poly(ethylene terephthalate) substrates exhibited low dark current and high detectivities over ?8.8?×?10{sup 11} Jones at near infrared range at ?0.5?V bias and over ?10{sup 13} Jones near 0 bias. The critical bend radii of ?8?mm and ?3?mm have been demonstrated for tensile and compressive bending, respectively. The performance of photodetectors remains stable under mechanical stress, making PbSe CQD material a promise candidate for flexible infrared sensing applications.

Jiang, Zhenyu; You, Guanjun; Wang, Li; Liu, Jie; Xu, Jian, E-mail: jianxu@engr.psu.edu [Department of Engineering Science and Mechanics, Pennsylvania State University, University Park, Pennsylvania 16802 (United States); Hu, Wenjia [China Tianchen Engineering Corporation, Tianjin 300400 (China); Zhang, Yu [State Key Laboratory on Integrated Optoelectronics and College of Electronic Science and Engineering, Jilin University, Changchun 130012 (China)

2014-08-28T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


61

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)

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.

Xiao, Teng

2012-04-27T23:59:59.000Z

62

Atomic scale investigations of the thermal and electron induced chemistry of small molecules on platinum(111) as revealed by scanning tunneling microscopy  

SciTech Connect (OSTI)

The work presented here can be divided into two parts: 1) an experimental and analysis section dealing with the investigation of small molecules such as methyl bromide, carbon dioxide, diatomic nitrogen, methane and methane?s photochemical derivative methyl radical adsorbed onto the Pt(111) surface, and 2) A detailed explanation of the current STM and chamber, with included designs and detailed instructions for operation and maintenance of both the STM and chamber. The investigations of the methyl bromide molecule show interesting dipole-dipole interactions on the Pt(111) surface. With a (6 x 3) lattice being described as the full monolayer that was created by overdosing and annealing to 104 K. The (6 x 3) lattice is shown to occupy top sites and three fold hollow sites on the Pt(111) surface giving rise to a very sharp and symmetrically split ?2 RAIRS mode, and the absence of the ?5 mode in RAIRS is indicative that the molecules are all aligned with their C-Br bond parallel to the surface normal. Additional sub-monolayer structures were observed that had components that were not aligned with the surface normal. The submonolayer lattices ranging from a structured 0.12 ML to a random coverages estimated at 0.20 ML, to a shift in the (6 x 3) lattice resulting in a high local line coverage of 0.33 ML. Analysis of the CO2 molecules adsorbed onto the Pt(111) surface shows that there is a preferred high temperature dosing that results in a thermodynamically stable system of a (3 x 3) lattice consisting of both horizontal and vertical molecules. The coverage of the (3 x 3) lattice of vertical molecules is 0.11 ML which can be assigned to the RAIRS peak of 2287 cm-1. The vertical molecules are seen to occupy the hollow sites within the horizontal (3 x 3) lattice. The low temperature dosage of multilayers and annealing, to 78 K, show that the (3 x 3) lattice is compressed into a lattice of (5 x 3) with some of the molecules in the unit cell that are incommensurate with the Pt(111) lattice. However, isolated unit cells of the horizontal (3 x 3) lattices remain after the compression which allows a single vertical CO2 molecule to occupy the hollow site resulting in the characteristic 2277 cm-1 peak in RAIRS. The resulting local coverage of the (5 x 3) lattice is calculated to be 0.40 ML. Methane was found to adsorb onto the Pt(111) lattice in a (?3 x ?3) configuration yielding a coverage of 0.33 ML in perfect agreement with previous coverage assignments. With a full coverage of methane adsorbed onto the crystal surface an ArF excimer laser was used to photodissociate the molecules to create methyl radicals that could be imaged by STM. After photochemical deposition of methyl radicals and annealing the surface to 175 K, the STM was used to image the surface. The methyl radical were estimated to arrange in a (?3 by ?3) lattice same as the methane, and imaged as roughly 0.4 ? high protrusions from the surface with a diameter of 5.5 ?. The last molecule that was studied, was the adsorption of diatomic nitrogen on the Pt(111) surface at a temperature of 25 K. Due to the very low desorption temperature of N2 (i.e. 46 K) and the relatively high temperature of the crystal, only chemisorbed molecules were able to be resolved. The results confirm that diatomic nitrogen binds to the top side of the Pt(111) step edge in agreement with Yates RAIRS studies, and calculations by Norskov. However, there was observed a stable cluster of molecules bound to the lower side of the step edge in a (2 x 2) lattice configuration which has previously unknown before these images and is the most likely source of the photoactivity of nitrogen molecules on the crystal surface. It is the hopes of this author that the experiments described within the dissertation lead to new and better understanding of the role that the microscopic scale structures of adsorbates on the surface play in catalysis. Also that the general information of STM design, construction and tip fabrication will be useful to all students who follow me in working

Schwendemann, Todd Charles

2006-01-01T23:59:59.000Z

63

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

SciTech Connect (OSTI)

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.

Alex Jen; David Ginger; Christine Luscombe; Hong Ma

2012-04-02T23:59:59.000Z

64

Solution Processed Tungsten Oxide Interfacial Layer for Efficient Hole-Injection in Quantum Dot Light-Emitting Diodes  

E-Print Network [OSTI]

2/2014 Solution Processed Tungsten Oxide Interfacial Layer for Efficient Hole-Injection in Quantum Layer for Efficient Hole-Injection in Quantum Dot Light- Emitting Diodes Xuyong Yang, Evren Mutlugun-based devices, the organic interfacial buffer layers have inferior thermal stability. Efforts to replace PEDOT

Demir, Hilmi Volkan

65

Vacuum-free lamination of low work function cathode for efficient solution-processed organic light-emitting diodes  

E-Print Network [OSTI]

-coated organic light-emitting diode is transferred from a soft polydimethylsiloxane (PDMS) mold by lamination, or blade coating [1,2] for organic light emitting diode (OLED) as well as solar cell. The top electrodeVacuum-free lamination of low work function cathode for efficient solution-processed organic light-emitting

Meng, Hsin-Fei

66

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

SciTech Connect (OSTI)

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.

Choi, Sungho, E-mail: shochoi@krict.re.kr [Advanced Materials Division, Korea Research Institute of Chemical Technology, Yuseong, Daejeon 305-600 (Korea, Republic of)] [Advanced Materials Division, Korea Research Institute of Chemical Technology, Yuseong, Daejeon 305-600 (Korea, Republic of); Park, Byung-Yoon [Chemical and Electronic Materials Division, LG Electronics, Hyangjeong-dong, Heungdeok-gu, Cheongju (Korea, Republic of)] [Chemical and Electronic Materials Division, LG Electronics, Hyangjeong-dong, Heungdeok-gu, Cheongju (Korea, Republic of); Jung, Ha-Kyun [Advanced Materials Division, Korea Research Institute of Chemical Technology, Yuseong, Daejeon 305-600 (Korea, Republic of)] [Advanced Materials Division, Korea Research Institute of Chemical Technology, Yuseong, Daejeon 305-600 (Korea, Republic of)

2011-06-15T23:59:59.000Z

67

[Transition metal mediated transformations of small molecules  

SciTech Connect (OSTI)

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.

Sen, A.

1992-01-01T23:59:59.000Z

68

Small molecule Interactions with Heparan sulfate  

E-Print Network [OSTI]

13. Alexopoulou, A. N. , Multhaupt, H. A. & Couchman, J. R.17:173-7. Alexopoulou AN, Multhaupt HA, Couchman JR (2007)

Schuksz, Manuela

2009-01-01T23:59:59.000Z

69

Allosteric Modulation of DNA by Small Molecules  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmospheric Optical Depth (AOD)ProductssondeadjustsondeadjustAbout theOFFICE OF RESEARCHThermal SolarAllocatio Year RolloverAllosteric

70

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

SciTech Connect (OSTI)

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.

Lu, Wen-Chung [Institute of Nanotechnology and Microsystems Engineering, National Cheng Kung University, No. 1, University Road, Tainan City 70101, Taiwan (China); Department of Materials Science and Engineering, National Cheng Kung University, No. 1, University Road, Tainan City 70101, Taiwan (China); Nguyen, Hoang-Diem; Wu, Chun-Yi [Department of Materials Science and Engineering, National Cheng Kung University, No. 1, University Road, Tainan City 70101, Taiwan (China); Chang, Kao-Shuo, E-mail: kschang@mail.ncku.edu.tw; Yoshimura, Masahiro [Department of Materials Science and Engineering, National Cheng Kung University, No. 1, University Road, Tainan City 70101, Taiwan (China); Promotion Center for Global Materials Research (PCGMR), National Cheng Kung University, No. 1, University Road, Tainan City 70101, Taiwan (China)

2014-04-14T23:59:59.000Z

71

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

SciTech Connect (OSTI)

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?

Yu, Xiaobai; Wang, Xiaoxin; Liu, Jifeng, E-mail: Jifeng.Liu@dartmouth.edu [Thayer School of Engineering, Dartmouth College, 14 Engineering Drive, Hanover, New Hampshire 03755 (United States); Zhang, Qinglin [Department of Chemical and Materials Engineering, University of Kentucky, 177 F. Paul Anderson Tower, Lexington, Kentucky 40506 (United States); Li, Juchuan [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

2014-08-21T23:59:59.000Z

72

Advances in solar photovoltaics are urgently needed to increase the performance and reduce the cost of harvesting solar power. Solution-processed photovoltaics are cost-effective to manufacture and offer the potential for physical flexibility.  

E-Print Network [OSTI]

Advances in solar photovoltaics are urgently needed to increase the performance and reduce the cost of harvesting solar power. Solution-processed photovoltaics are cost-effective to manufacture and offer.Controllingthecollectionandminimizingthetrappingofchargecarriersattheseboundariesiscrucialtoefficiency. Materials interface engineering for solution-processed photovoltaics Michael Graetzel1 , René A. J. Janssen2

73

This content has been downloaded from IOPscience. Please scroll down to see the full text. Download details  

E-Print Network [OSTI]

perfluoropolyether (PFPE) composite molds on a custom designed roll-to-roll nanoimprinter. The efficiency

Rothstein, Jonathan

74

Solution Processed MoS2-PVA Composite for Sub-Bandgap Mode-Locking of a Wideband Tunable Ultrafast Er:Fiber Laser  

E-Print Network [OSTI]

with stable, picosecond pulses, tunable from 1535 nm to 1565 nm 2 Solution Processed MoS2-PVA Composite for Sub-Bandgap Mode-Locking of a Wideband Tunable Ultrafast Er:Fiber Laser Meng Zhang1, Richard C. T. Howe2, Robert I. Woodward1... ! to! relaxation! of! thermalized! electron! and!phonon! distribution! [3].! This! combination! of!properties!makes!MoS2!a!suitable!saturable!absorber!(SA)! for! ultrafast! mode+locked! pulsed! lasers,! with!the! potential! for! pulse! generation! at...

Zhang, Meng; Howe, Richard C. T.; Woodward, Robert I.; Kelleher, Edmund J. R.; Torrisi, Felice; Hu, Guohua; Popov, Sergei V.; Taylor, J. Roy; Hasan, Tawfique

2014-11-11T23:59:59.000Z

75

antigen small molecule: Topics by E-print Network  

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

A printing technology for OLEDs and next the answer? http:www.tranism.comweblogimagesphotovoltaicoled.jpg 12;Like this one --- Yellow resolution 12;From drops to pads ...

76

Targeting DNA G-Quadruplexes with Helical Small Molecules  

E-Print Network [OSTI]

. Seenisamy, E. M. Rezler, T. J. Powell, D. Tye, V. Gokhale, C. S. Joshi, A. Siddiqui-. L. H. Hurley, J. Am. Chem. Soc. 2004, 126, 8702–8709. [42] a) J. Dai, T. S. Dexheimer, D. Chen, M. Carver, A. Ambrus, R. A. Jones, D. Yang, J. Am. Chem. Soc. 2006, 128...

Müller, Sebastian; Laxmi-Reddy, Katta; Jena, Prakrit V.; Baptiste, Benoit; Dong, Zeyuan; Godde, Frédéric; Ha, Taekjip; Rodriguez, Raphaël; Balasubramanian, Shankar; Huc, Ivan

2014-09-26T23:59:59.000Z

77

Targeting unique nucleic acid structures with small molecules  

E-Print Network [OSTI]

2 min and then flash cooling on ice for 2 min. Incubated atfor 2 min then flash cooling on ice for 2 min. The extendedminutes, followed by flash cooling on ice for 2 minutes. The

Tam, Victor Kin-man

2007-01-01T23:59:59.000Z

78

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

SciTech Connect (OSTI)

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.

Sen, A.

1992-10-01T23:59:59.000Z

79

TECHNICAL ADVANCE Minitags for small molecules: detecting targets of reactive  

E-Print Network [OSTI]

@mpiz-koeln.mpg.de). Present address: Chemie der Biopolymere, Technical University Munich, Weihenstephanerberg 3, Freising

Bogyo, Matthew

80

Transcription Factor-Based Small-Molecule Screens and Selections  

E-Print Network [OSTI]

analogs 76 , and a tyrosinase-catalyzed transformation ofan in vivo expressed tyrosinase to use melanin as a reportertryosinase in E. coli. (a) Tyrosinases use molecular oxygen

Dietrich, Jeffrey Allen

2011-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


81

Small-Molecule Control of Protein Degradation Using Split Adaptors  

E-Print Network [OSTI]

Targeted intracellular degradation provides a method to study the biological function of proteins and has numerous applications in biotechnology. One promising approach uses adaptor proteins to target substrates with ...

Davis, Joseph H.

82

Transcription Factor-Based Small-Molecule Screens and Selections  

E-Print Network [OSTI]

were synthesized (DNA 2.0). The pdc gene was amplified fromacid decarboxylase, with PDC, encoding for Zymomonas mobilispyruvate decarboxylase. When PDC is co-expressed with ADH6,

Dietrich, Jeffrey Allen

2011-01-01T23:59:59.000Z

83

Small Molecule Sensing by Local pH Modulation  

E-Print Network [OSTI]

, ortho-rhodamine B conjugated POPE (1-hexadecanoyl-2-(9Z-octa-decenoyl)-sn-glycero-3-phosphoethanolamine), as a membrane imbedded reporter molecule to monitor ligand-receptor interactions on SLBs by measuring the fluorescence intensity change. Also...

Huang, Da

2013-11-14T23:59:59.000Z

84

Dynamic nuclear polarization of amorphous and crystalline small molecules  

E-Print Network [OSTI]

Solid-state NMR has emerged to become an important technique in the studies of pharmaceutical formulations consisting of active pharmaceutical ingredients (API) and excipients. Dynamic nuclear polarization (DNP), which ...

Ong, Ta-Chung

2014-01-01T23:59:59.000Z

85

Small-Molecule Inhibition of TNF-alpha  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmosphericNuclear Security Administrationcontroller systemsBiSite Cultural ResourcestepidumProjectsMore than

86

Targeting unique nucleic acid structures with small molecules  

E-Print Network [OSTI]

of mono- and disubstitued anthraquinone derivatives with anat opposite ends of the anthraquinone scaffold are employed.

Tam, Victor Kin-man

2007-01-01T23:59:59.000Z

87

SOLUTION-PROCESSED INORGANIC ELECTRONICS  

E-Print Network [OSTI]

Electrodes for Dye-Sensitized Solar Cells,” Nano Letters,diodes (OLEDs), dye- sensitized solar cells, as well as

Bakhishev, Teymur

2011-01-01T23:59:59.000Z

88

Surface Plasmon Enhanced Phosphorescent Organic Light Emitting Diodes  

SciTech Connect (OSTI)

The objective of the proposed work was to develop the fundamental understanding and practical techniques for enhancement of Phosphorescent Organic Light Emitting Diodes (PhOLEDs) performance by utilizing radiative decay control technology. Briefly, the main technical goal is the acceleration of radiative recombination rate in organometallic triplet emitters by using the interaction with surface plasmon resonances in noble metal nanostructures. Increased photonic output will enable one to eliminate constraints imposed on PhOLED efficiency by triplet-triplet annihilation, triplet-polaron annihilation, and saturation of chromophores with long radiative decay times. Surface plasmon enhanced (SPE) PhOLEDs will operate more efficiently at high injection current densities and will be less prone to degradation mechanisms. Additionally, introduction of metal nanostructures into PhOLEDs may improve their performance due to the improvement of the charge transport through organic layers via multiple possible mechanisms ('electrical bridging' effects, doping-like phenomena, etc.). SPE PhOLED technology is particularly beneficial for solution-fabricated electrophosphorescent devices. Small transition moment of triplet emitters allows achieving a significant enhancement of the emission rate while keeping undesirable quenching processes introduced by the metal nanostructures at a reasonably low level. Plasmonic structures can be introduced easily into solution-fabricated PhOLEDs by blending and spin coating techniques and can be used for enhancement of performance in existing device architectures. This constitutes a significant benefit for a large scale fabrication of PhOLEDs, e.g. by roll-to-roll fabrication techniques. Besides multieexciton annihilation, the power efficacy of PhOLEDs is often limited by high operational bias voltages required for overcoming built-in potential barriers to injection and transport of electrical charges through a device. This problem is especially pronounced in solution processed OLEDs lacking the accuracy and precision of fabrication found in their small molecule counterparts. From this point of view, it seems beneficial to develop materials allowing reduction of the operation bias voltage via improvement of the charge injection. The materials sought have to be compatible with solution-based fabrication process and allow easy incorporation of metal nanostructures.

Guillermo Bazan; Alexander Mikhailovsky

2008-08-01T23:59:59.000Z

89

Misfit layered Ca{sub 3}Co{sub 4}O{sub 9} as a high figure of merit p-type transparent conducting oxide film through solution processing  

SciTech Connect (OSTI)

Ca{sub 3}Co{sub 4}O{sub 9} thin films synthesized through solution processing are shown to be high-performing, p-type transparent conducting oxides (TCOs). The synthesis method is a cost-effective and scalable process that consists of sol-gel chemistry, spin coating, and heat treatments. The process parameters can be varied to produce TCO thin films with sheet resistance as low as 5.7?k?/sq (????57 m? cm) or with average visible range transparency as high as 67%. The most conductive Ca{sub 3}Co{sub 4}O{sub 9} TCO thin film has near infrared region optical transmission as high as 85%. The figure of merit (FOM) for the top-performing Ca{sub 3}Co{sub 4}O{sub 9} thin film (151 M?{sup ?1}) is higher than FOM values reported in the literature for all other solution processed, p-type TCO thin films and higher than most others prepared by physical vapor deposition and chemical vapor deposition. Transparent conductivity in misfit layered oxides presents new opportunities for TCO compositions.

Aksit, M.; Kolli, S. K.; Slauch, I. M.; Robinson, R. D., E-mail: rdr82@cornell.edu [Materials Science and Engineering, Cornell University, Ithaca, New York 14853 (United States)

2014-04-21T23:59:59.000Z

90

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

SciTech Connect (OSTI)

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.

Conings, B.; Baeten, L.; Jacobs, T.; Dera, R.; D’Haen, J.; Manca, J.; Boyen, H.-G. [Instituut voor Materiaalonderzoek, Universiteit Hasselt, Wetenschapspark 1, 3590 Diepenbeek (Belgium)

2014-08-01T23:59:59.000Z

91

Efficient indium-tin-oxide free inverted organic solar cells based on aluminum-doped zinc oxide cathode and low-temperature aqueous solution processed zinc oxide electron extraction layer  

SciTech Connect (OSTI)

Indium-tin-oxide (ITO) free inverted organic solar cells (IOSCs) based on aluminum-doped zinc oxide (AZO) cathode, low-temperature aqueous solution processed zinc oxide (ZnO) electron extraction layer, and poly(3-hexylthiophene-2, 5-diyl):[6, 6]-phenyl C{sub 61} butyric acid methyl ester blend were realized in this work. The resulted IOSC with ZnO annealed at 150?°C shows the superior power conversion efficiency (PCE) of 3.01%, if decreasing the ZnO annealing temperature to 100?°C, the obtained IOSC also shows a PCE of 2.76%, and no light soaking issue is observed. It is found that this ZnO film not only acts as an effective buffer layer but also slightly improves the optical transmittance of AZO substrates. Further, despite the relatively inferior air-stability, these un-encapsulated AZO/ZnO IOSCs show comparable PCEs to the referenced ITO/ZnO IOSCs, which demonstrates that the AZO cathode is a potential alternative to ITO in IOSCs. Meanwhile, this simple ZnO process is compatible with large area deposition and plastic substrates, and is promising to be widely used in IOSCs and other relative fields.

Chen, Dazheng; Zhang, Chunfu, E-mail: cfzhang@xidian.edu.cn; Wang, Zhizhe; Zhang, Jincheng; Tang, Shi; Wei, Wei; Sun, Li; Hao, Yue, E-mail: yhao@xidian.edu.cn [State Key Discipline Laboratory of Wide Band Gap Semiconductor Technology, School of Microelectronics, Xidian University, No. 2 South Taibai Road, Xi'an 710071 (China)

2014-06-16T23:59:59.000Z

92

A Novel Class of Small Molecule Inhibitors of and Lynne Regan,,  

E-Print Network [OSTI]

that these compounds are active in vivo. Treat- ment of human breast cancer cell lines BT474 and SKBR3 tumors. For in- stance, approximately one-third of all breast cancer cells overproduce the cell surface receptor HER2 (desig- nated HER2 positive) (1). The more HER2 a cell pro- duces, the more aggressive its

Regan, Lynne

93

The Design of Organic Polymers and Small Molecules to Improve the Efficiency of Excitonic Solar Cells  

E-Print Network [OSTI]

1044. [13] Rajaram, S. ; Armstrong, P. B. ; Kim, B. J. ;7. [8] (a) Scully, S. R. ; Armstrong, P. B. ; Edder, C. ;Cells by Paul Barber Armstrong A dissertation submitted in

Armstrong, Paul Barber

2010-01-01T23:59:59.000Z

94

Small molecule inhibitors targeting protein-protein interaction in the RAD51 family of recombinases  

E-Print Network [OSTI]

(2), 656-663. [11] T. Oltersdorf, S. W. Elmore, A. R. Shoemaker, R. C. Armstrong, D. J. Augeri, B. A. Belli, M. Bruncko, T. L. Deckwerth, J. Dinges, P. J. Hajduk, M. K. Joseph, S. Kitada, S. J. Korsmeyer, A. R. Kunzer, A. Letai, C. Li, M. J. Mitten, D. G... . Mason, M. J. Mitten, P. M. Nimmer, A. Oleksijew, C. H. Park, C. M. Park, D. C. Phillips, A. W. Roberts, D. Sampath, J. F. Seymour, M. L. Smith, G. M. Sullivan, S. K. Tahir, C. Tse, M. D. Wendt, Y. Xiao, J. C. Xue, H. C. Zhang, R. A. Humerickhouse, S. H...

Scott, Duncan E.; Coyne, Anthony G.; Venkitaraman, Ashok; Blundell, Tom L.; Abell, Chris; Hyvönen, Marko

2014-12-02T23:59:59.000Z

95

Yucca: An Efficient Algorithm for Small-Molecule Docking1 by Vicky Choi  

E-Print Network [OSTI]

docking algorithms have been developed (see reviews [1][2] and comparison studies [3 ± 5]). Broadly and Genome Informatics�. #12;algorithms are based on genetic algorithms and/or Monte Carlo-simulated, multi-conformer docking algorithms separately generate a set of low-energy conformers, and then do rigid

Choi, Vicky

96

Small molecule binding to electrophilic trigonal pyramidal platinum, palladium, and nickel  

E-Print Network [OSTI]

Chapter 1 A general introduction to the concepts and background of several types of transition metal complexes that motivate and inform the research described herein. These include a-complexes and molecular adducts of ...

Tsay, Charlene

2013-01-01T23:59:59.000Z

97

Reversing chemoresistance by small molecule inhibition of the translation initiation complex eIF4F  

E-Print Network [OSTI]

for ribosome loading (2, 3). Gene expression profiling has identified mRNA transcripts whose translation 30322 Edited* by David E. Housman, Massachusetts Institute of Technology, Cambridge, MA, and approved is associated with cancer initiation and progression. The rate-limiting step of protein synthesis is the loading

Vajda, Sandor

98

TBP expression and the investigation of on-bead assays for small molecule recognition  

E-Print Network [OSTI]

The TATA binding protein, TBP, plays a central role in transcription by binding to DNA and recruiting other proteins through complementary surface-surface interactions. Understanding the nature of these interactions not only broadens...

Bhattarai, Kiran

2002-01-01T23:59:59.000Z

99

Electrically Triggered Release of a Small Molecule Drug from a Polyelectrolyte Multilayer Coating  

E-Print Network [OSTI]

Electrically triggered drug delivery represents an attractive option for actively and remotely controlling the release of a therapeutic from an implantable device (e.g., a “pharmacy-on-a-chip”). Here we report the fabrication ...

Schmidt, Daniel J.

100

Two-electron mixed-valence complexes small molecule activation and photocatalytic hydrogen production  

E-Print Network [OSTI]

Two-electron mixed-valence complexes of rhodium may be supported by diphosphazane ligands (RN(PY2)2). Whereas diphosphazane ligands with strongly [pi]-acidic phosphine groups (Y = F, OCH2CF3) react with RhI starting materials ...

Heyduk, Alan F. (Alan Frank), 1974-

2001-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


101

Graphene Signal Amplification for Sensitive and Real-Time Fluorescence Anisotropy Detection of Small Molecules  

E-Print Network [OSTI]

Graphene Signal Amplification for Sensitive and Real-Time Fluorescence Anisotropy Detection graphene oxide (GO) as the signal amplifier. Because of the extraordinarily larger volume of GO

Tan, Weihong

102

Structural basis for specificity of TGF[beta] family receptor small molecule inhibitors  

SciTech Connect (OSTI)

Transforming growth factor-{beta} (TGF{beta}) receptor kinase inhibitors have a great therapeutic potential. SB431542 is one of the mainly used kinase inhibitors of the TGF{beta}/Activin pathway receptors, but needs improvement of its EC{sub 50} (EC{sub 50} = 1 {mu}M) to be translated to clinical use. A key feature of SB431542 is that it specifically targets receptors from the TGF{beta}/Activin pathway but not the closely related receptors from the bone morphogenic proteins (BMP) pathway. To understand the mechanisms of this selectivity, we solved the crystal structure of the TGF{beta} type I receptor (T{beta}RI) kinase domain in complex with SB431542. We mutated T{beta}RI residues coordinating SB431542 to their counterparts in activin-receptor like kinase 2 (ALK2), a BMP receptor kinase, and tested the kinase activity of mutated T{beta}RI. We discovered that a Ser280Thr mutation yielded a T{beta}RI variant that was resistant to SB431542 inhibition. Furthermore, the corresponding Thr283Ser mutation in ALK2 yielded a BMP receptor sensitive to SB431542. This demonstrated that Ser280 is the key determinant of selectivity for SB431542. This work provides a framework for optimising the SB431542 scaffold to more potent and selective inhibitors of the TGF{beta}/Activin pathway.

Ogunjimi, Abiodun A.; Zeqiraj, Elton; Ceccarelli, Derek F.; Sicheri, Frank; Wrana, Jeffrey L.; David, Laurent (Mount Sinai Hospital); (Toronto)

2012-07-24T23:59:59.000Z

103

Synthesis of Small Molecule Candidate Insulin Mimics by the Claisen Rearrangement  

E-Print Network [OSTI]

growth factor receptor iPr Isopropyl IR Insulin receptor IRR = Bu 78 R = allyl 79 R = iPr DIPEA, toluene rt, Ar O O N RR = Me 109 R = Bu 110 R = iPr Scheme 2.34 Sonogashira-indole

Nalbandian, Jenifer N.

2013-01-01T23:59:59.000Z

104

A phosphoproteomics approach towards identifying signaling pathway modulators induced by small molecules :  

E-Print Network [OSTI]

Fraction Data File Generation .. 47   iv C.1. Overview ofIV Analysis of Mass Spectrometry Data A. Introduction Chapter 3 described the generation

Lo, Frederick Buin-sing

2011-01-01T23:59:59.000Z

105

Developments and Applications of Electrophoresis and Small Molecule Laser Desorption Ionization Mass Spectrometry  

SciTech Connect (OSTI)

Ultra-sensitive native fluorescence detection of proteins with miniaturized one- and two-dimensional polyacrylamide gel electrophoresis was achieved with laser side-entry excitation, which provides both high excitation power and low background level. The detection limit for R-phycoerythrin protein spots in 1-D SDS-PAGE was as low as 15 fg, which corresponds to 40 thousand molecules only. The average detection limit of six standard native proteins was 5 pg per band and the dynamic range spanned more than 3 orders of magnitude. Approximately 150 protein spots from 30 ng of total Escherichia coli extraction were detected on a 0.8 cm x 1 cm gel in two-dimensional separation. Estrogen-DNA adducts as 4-OHE{sub 1}(E{sub 2})-1-N3Ade and 4-OHEI(E2)-2-NacCys were hypothesized as early risk assessment of prostate and breast cancers. Capillary electrophoresis, luminescence/absorption spectroscopy and LC-MS were used to characterize and detect these adducts. Monoclonal antibodies against each individual adduct were developed and used to enrich such compounds from urine samples of prostate and breast cancer patients as well as healthy people. Adduct 4-OHE{sub 1}-1-N3Ade was detected at much higher level in urine from subjects with prostate cancer patients compared to healthy males. The same adduct and 4-OHEI-2-NacCys were also detected at a much higher level in urine from a woman with breast carcinoma than samples from healthy controls. These two DNA adducts may serve as novel biomarkers for early diagnostic of cancers. The adsorption properties of R-phycoerythrin (RPE), on the fused-silica surface were studied using capillary electrophoresis (CE) and single molecule spectroscopy. The band shapes and migration times were measured in CE. Adsorption and desorption events were recorded at the single-molecule level by imaging of the evanescent-field layer using total internal reflection. The adsorbed RPE molecules on the fused-silica prism surface were counted with confidence based on Imagej software. The capacity factor and desorption rate were estimated from the counting results. The mobility-based adsorption isotherms were constructed from both computer simulations and experiments to determine the capacity factor.

Hui Zhang

2007-12-01T23:59:59.000Z

106

Proton-coupled electron transfer : from basic principles to small molecule activation  

E-Print Network [OSTI]

Proton-coupled electron transfer (PCET) is the basic mechanism for bioenergetic conversion. Hallmark examples of such reactivities include water oxidation which is coupled to photosynthesis and oxygen reduction which is ...

Rosenthal, Joel, 1979-

2007-01-01T23:59:59.000Z

107

The Design of Organic Polymers and Small Molecules to Improve the Efficiency of Excitonic Solar Cells  

E-Print Network [OSTI]

of High Efficiency Polymer Photovoltaics…………………7 Futureof High Efficiency Polymer Photovoltaics Although the Tangthe Efficiency of Organic Photovoltaics……………..7 Development

Armstrong, Paul Barber

2010-01-01T23:59:59.000Z

108

Combinatorial design and synthesis of peptidomimics and small molecules for protein-protein interactions  

E-Print Network [OSTI]

pharmacophores and to adjust the solubilities of the products. The fluorinated template also gave libraries of cyclic peptidomimetics on solid phase in good yields and purities. These libraries have improved water solubility over the iodinated libraries. The 3...

Park, Chihyo

2007-04-25T23:59:59.000Z

109

A Characterization of Small Molecule and Polymer Dyes for Use in Luminescent Solar  

E-Print Network [OSTI]

be avoided by lessening our reliance on fossil fuels. A prime candidate for an alternative energy source of creating more efficient solar cells are being developed every year, but the industry is still being held back by cost. The price of solar generated electricity can run up to approximately $3 per Watt. [4

Belanger, David P.

110

A Chemical Screen for Biological Small Molecule-RNA Conjugates Reveals CoA-Modified RNA  

E-Print Network [OSTI]

purification system using Flash+ silica gel columns. The 1 H and 13 C NMR spectra were recorded on a Varian addition of n-butylamine to the C4H4O3 unknown and the loss of two molecules of water (observed [M+H]+ m and were used without further purification. Flash column chromatography was carried out on a Biotage SP4

Liu, David R.

111

Small-Molecule Inhibitor of the Shigella flexneri Master Virulence Regulator VirF  

E-Print Network [OSTI]

-13. Copyright © 2013, American Society for Microbiology. All Rights Reserved. doi:10.1128/IAI.00919-13 4220 iai.asm.org Infection and Immunity p. 4220–4231 November 2013 Volume 81 Number 11 o n June 30, 2014 by University of Kansas http://iai.asm .org/ D ow...Pad, La Jolla, CA). Error bars in Inhibitor of Shigella Virulence Regulator VirF November 2013 Volume 81 Number 11 iai.asm.org 4221 o n June 30, 2014 by University of Kansas http://iai.asm .org/ D ow nloaded from figures represent the standard errors...

Koppolu, Veerendra; Osaka, Ichie; Skredenske, Jeffrey M.; Kettle, Bria; Hefty, P. Scott; Li, Jianqin; Egan, Susan M.

2013-09-03T23:59:59.000Z

112

The Design of Organic Polymers and Small Molecules to Improve the Efficiency of Excitonic Solar Cells  

E-Print Network [OSTI]

J. The physics of solar cells; Imperial College Press,for organic polymer solar cells investigated to date. Thebulk heterojunction organic solar cells, blends of a p-type

Armstrong, Paul Barber

2010-01-01T23:59:59.000Z

113

Exploring Key Orientations of Small Molecules to Disrupt Protein-protein Interactions  

E-Print Network [OSTI]

, such as AICAR Tfase, GAPDH, and HIV-1 protease. HIV-1 dimerization inhibition and Zhang-Poorman kinetic assays were performed to validate our hypothesis, and the results showed that pyrrolinone-pyrrolidine derivatives inhibited HIV-1 dimerization....

Ko, Eunhwa

2012-07-16T23:59:59.000Z

114

Chemical-genetic interrogation of small molecule mechanism of action in S. cerevisiae   

E-Print Network [OSTI]

The budding yeast S. cerevisiae is widely used as a model organism to study biological processes that are conserved among eukaryotes. Di fferent genomic approaches have been applied successfully to interrogate the mode ...

Spitzer, Michaela

2011-11-24T23:59:59.000Z

115

Identification from a Combinatorial Library of a Small Molecule that Selectively Induces  

E-Print Network [OSTI]

Apoptosis in Cancer Cells Vitaliy Nesterenko, Karson S. Putt, and Paul J. Hergenrother* Roger Adams was cooled down in a water-ice bath (0-4 o C) and under efficient stirring a cold solution of potassiumH=7.65±0.02 by addition of a monobasic sodium phosphate solution. A solution of styrene (1.005 mg, 6

Hergenrother, Paul J.

116

The Design of Organic Polymers and Small Molecules to Improve the Efficiency of Excitonic Solar Cells  

E-Print Network [OSTI]

of solid-state dye sensitized cells have previously beenon organic polymer and dye-sensitized cells. The detailedof a Typical Dye-Sensitized Cell……12 Design of Dyes for Dye-

Armstrong, Paul Barber

2010-01-01T23:59:59.000Z

117

A small-molecule inhibitor of Haspin alters the kinetochore functions of Aurora B  

E-Print Network [OSTI]

By phosphorylating Thr3 of histone H3, Haspin promotes centromeric recruitment of the chromosome passenger complex (CPC) during mitosis. Aurora B kinase, a CPC subunit, sustains chromosome bi-orientation and the spindle ...

Santaguida, Stefano

118

Covalent stabilization of a small moleculeRNA complex Hayden Peacock, Radhika Bachu, Peter A. Beal  

E-Print Network [OSTI]

on the high affinity HTP-binding site present in the folded apt- amer. These results are important for future structural studies of HTP­RNA complexes and methods for the discovery of new high affinity analogs via for an HTP­RNA complex. Stabilization of these complexes by introducing covalent linkages should prove

Beal, Peter A.

119

Selectivity in the interactions between positively charged small molecules and negatively charged biopolymers  

E-Print Network [OSTI]

1 H NMR (400 MHz, acetonitrile-d 3 ) ? 8.58-8.50 (q, 2H),HPLC (C-18, 0-30% acetonitrile (0.1% TFA) in water (0.1 %purification (C-8, 5-13% acetonitrile (0.1% TFA) in water

Elson-Schwab, Lev

2006-01-01T23:59:59.000Z

120

A phosphoproteomics approach towards identifying signaling pathway modulators induced by small molecules :  

E-Print Network [OSTI]

ran low. Solvent B was 100% acetonitrile. Solvent C was 5%mixture by volume of 100% acetonitrile, isopropanol (IPA, JTbuffer contained 65% acetonitrile / 2% trifluoroacetic

Lo, Frederick Buin-sing

2011-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


121

Small Molecule Hsp90 Modulator and Neuregulin-induced Peripheral Demyelination  

E-Print Network [OSTI]

ganglia sensory neuron co-cultures with neuregulin-1 Type 1 (NRG1). Since KU-32 decreased NRG1-induced demyelination in an Hsp70-dependent manner, the goal of the current study was to clarify how Hsp70 may be mechanistically linked to preventing...

Li, Chengyuan

2012-08-31T23:59:59.000Z

122

Small molecule adsorption in open-site metal-organic frameworks: a  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary)morphinanInformation Desert Southwest RegionatSearchScheduled System Highlights Success

123

THz detection of small molecule vapors in the atmospheric transmission windows  

E-Print Network [OSTI]

transmission windows. We investigate two types of apparatus. In the first type the THz beam propagates along is controlled to simulate dry or humid conditions. In the second apparatus the THz beam propagates over a much brightness temperature spectra at near-millimeter and submillimeter wavelengths with a Fourier-transform

Oklahoma State University

124

Bypassing Kinase Activity of the Tomato Pto Resistance Protein with Small Molecule Ligands*S  

E-Print Network [OSTI]

Zhang§ , Kevan M. Shokat§ , and Guido Sessa2 From the Department of Plant Sciences, Tel-Aviv University lycopersicum) protein kinase Pto con- fers resistance to Pseudomonas syringae pv. tomato bacteria expressing recognition and signal transduction. Strikingly, while PP1 analogs efficiently inhibited kinase activity

Sessa, Guido

125

Kevin Burgess' Research: Project 1 Design And Syntheses Of Small Molecules That  

E-Print Network [OSTI]

, diabetes, stroke, and neurodegeneration are underway. A future projects will be to develop an alternative

Burgess, Kevin

126

Binding affinity of a small molecule to an amorphous polymer in a solvent  

E-Print Network [OSTI]

Crystallization is a commonly used purification process in industrial practice. It usually begins with heterogeneous nucleation on a foreign surface. The complicated mechanism of heterogeneous nucleation is not well ...

Chunsrivirot, Surasak

2011-01-01T23:59:59.000Z

127

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

Office of Scientific and Technical Information (OSTI)

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary)morphinan antagonist Journal Article: Crystal structureComposite--FOR IMMEDIATE RELEASE April 13,

128

DISORDERED BINDING OF SMALL MOLECULES TO A12-28 Marino Convertino, Andreas Vitalis*  

E-Print Network [OSTI]

.4 19 17.6 48.7 0.4 9,10-anthraquinone 8.2 6.3 15.5 0.2 8.2 10.8 30.4 0.2 anthracene 5.4 3.6 9.7 0.9 5,10-anthraquinone 10.3 7.1 18.3 1.1 10.3 11.4 33.3 0.7 anthracene 6.8 3.7 11.1 1.8 6.8 4.4 12.7 2.2 Tyr,10-anthraquinone full -6.6 -2.9 5.4 -1.5 -5.6 1st block -8.1 -5.4 8.1 -1.7 -6.9 2nd block -6.9 -3.1 5.7 -1.5 -5.9 3

Caflisch, Amedeo

129

Small molecule inhibitors of the RNA-dependent protein kinase Narasimham V. Jammi,1  

E-Print Network [OSTI]

. Whitby, and Peter A. Beal* Department of Chemistry, University of Utah, Salt Lake City, UT 84112, USA.elsevier.com/locate/ybbrc BBRC * Corresponding author. Fax: 1-801-581-8433. E-mail address: beal@chem.utah.edu (P.A. Beal). 1

Beal, Peter A.

130

CONVENE IGERT ConvEne IGERT Publications (updated March 1, 2013)  

E-Print Network [OSTI]

) 480­492 [doi] 43. A. D. Ostrowsk, B. F. Lin, M. V. Tirrell, and P. C. Ford, Liposome Encapsulation a Solution-Processed Small-Molecule Bulk Hetero- junction Solar Cell, Adv. Mater. 24 (2012) 2135­2141. [doi processable small molecule bulk heterojunction solar cells via solvent additives, RSC Adv. 2 (2012) 2232

Bigelow, Stephen

131

Innovative, lower cost sensors and controls yield better energy...  

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

Joshi shows how the process enables electronics components to be printed on flexible plastic substrates. ORNL researchers are experimenting with additive roll-to-roll...

132

Innovati  

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

of nanomate- rials and nanoscale devices and sensors. "Advanced research being done with sensors, pho- tovoltaics (or solar cell films), and roll-to-roll processing (or the...

133

Technology Assessment  

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

Roll to Roll (R2R) Processing 1 Technology Assessment 2 3 Contents 4 1. Introduction to the TechnologySystem ......

134

Low-Cost Wireless Sensors for Building Monitoring Applications...  

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

the cost of sensors by improving the technology-specifically, through the use of advanced manufacturing techniques, including printable electronics and additive roll-to-roll...

135

A quality map of transfer printing Matthew B. Tucker,1  

E-Print Network [OSTI]

- nique to enable a low-cost and scalable roll-to-roll printing process of flexible devices.13­19 Although printing toward a roll-to-roll printing process of flexible devices hinges upon the understanding be fabricated on compliant organic substrates polymers, elastomers , result- ing in lightweight, rugged

Li, Teng

136

High-efficiency solution processable polymer photovoltaic cells by  

E-Print Network [OSTI]

. Polymer solar cells have shown potential to harness solar energy in a cost-effective way. Significant as a promising cost-effective alternative to silicon-based solar cells1­3 . Some of the important advantages, Los Angeles, California 90095, USA 2 National Renewable Energy Laboratory, Golden, Colorado 80401, USA

137

Functional Polymer Architectures for Solution Processed Organic Light Emitting Diodes  

E-Print Network [OSTI]

through formation of the tetrazole from 4-bromobenzonitrile13 5-(4-Bromophenyl)tetrazole, 7 2-(4-tert- Butylphenyl)-5-(

Poulsen, Daniel Andrew

2010-01-01T23:59:59.000Z

138

Solution-Processed Solar Cells using Colloidal Quantum Dots ...  

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

physical understanding, and performance-oriented engineering of colloidal quantum dot solar cells and light sensors. Bio: Ted Sargent received the B.Sc.Eng. (Engineering...

139

Solution-processed photovoltaics with advanced characterization and analysis  

E-Print Network [OSTI]

at the 37th IEEE Photovoltaics Specialists Conference (D. B. Mitzi, Prog. Photovoltaics 2011, 20, 6. [23] S. Bag,R. Noufi, IEEE J. Photovoltaics 2012, T. Todorov, J. Tang,

Duan, Hsin-Sheng

2014-01-01T23:59:59.000Z

140

Solution Processed Silver Sulfide Thin Films for Filament Memory Applications  

E-Print Network [OSTI]

TGA) with Mixed Conductivity (EIS) o Understanding effect ofModified Circuit Simulated EIS data of the brick-layer modelimpedance spectroscopy (EIS). Nanoparticle Synthesis 4.1.1:

Yin, Shong

2010-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


141

Synthesis of New Polyelectrolytes via Backbone Quaternization of Poly(aryloxy-and alkoxyphosphazenes) and their Small Molecule  

E-Print Network [OSTI]

the attention of many researchers. Solid-state polymeric electrolytes have many advantages over conventional, which make them ideal electrolytes for solid-state electrochemical devices such as high energy density-sensitized solar cells (DSSCs) have been under intensive investigation as a low cost alternative to silicon solar

142

Implementation of a High-Throughput Screen for Identifying Small Molecules to Activate the Keap1-Nrf2-ARE Pathway  

E-Print Network [OSTI]

Nuclear factor erythroid 2-related factor 2 (Nrf2) is a transcription factor that induces a battery of cytoprotective genes involved in antioxidant defense through binding to Antioxidant Response Elements (ARE) located in the promoter regions...

Wu, Kai Connie; McDonald, Peter R.; Liu, Jie Jerry; Chaguturu, Rathnam; Klaassen, Curtis D.

2012-10-08T23:59:59.000Z

143

Identification and design of small molecules that associate with aggregated Alzheimer's-related beta-amyloid peptides  

E-Print Network [OSTI]

Diamond TM water purification system from Barnstead (18.2 ?Diamond TM water purification system from Barnstead (18.2 ?

Bautista, Mahealani Roberts

2009-01-01T23:59:59.000Z

144

Effect of Secondary Interactions on the Fundamental Properties of Small Molecule Models of the Diiron Hydrogenase Active Site  

E-Print Network [OSTI]

mixed-valent FeIFeII complexes. An X-ray crystal structure of one of these complexes, (?-SCH2C(CH3)2CH2S-)[Fe(CO)2PMe3]2PF6 shows both a semi-bridging carbonyl and an open site similar to the 2-Fe subsite in the Hox state of the enzyme active site...

Singleton, Michael Lee

2012-02-14T23:59:59.000Z

145

Control of structure and reactivity by ligand design : applications to small molecule activation by low-valent uranium complexes  

E-Print Network [OSTI]

researchers from uranium chemistry. Fortunately, despitescarce in uranium coordination chemistry. A more detailedligands for uranium coordination chemistry. Figure 4-2.

Lam, Oanh Phi

2010-01-01T23:59:59.000Z

146

Control of structure and reactivity by ligand design : applications to small molecule activation by low-valent uranium complexes  

E-Print Network [OSTI]

coordination chemistry is depleted uranium, a by-product innuclear reactors. Depleted uranium Figure 1-1. The periodic

Lam, Oanh Phi

2010-01-01T23:59:59.000Z

147

Rescue of Fragile X Syndrome phenotypes in Fmr1 KO mice by the small molecule PAK inhibitor FRAX486  

E-Print Network [OSTI]

Autism is a diverse and complex family of disorders, and its prevalence is on the rise: 1 in 110 children have autism. There is no effective treatment for the symptoms which often include language and communication deficits, ...

Dolan, Bridget M

2012-01-01T23:59:59.000Z

148

Control of structure and reactivity by ligand design : applications to small molecule activation by low-valent uranium complexes  

E-Print Network [OSTI]

methylene chloride and acetonitrile solvent molecules aremethylene chloride CH 3 CN acetonitrile calcd calculated xiiand co-crystallized benzene and acetonitrile are omitted for

Lam, Oanh Phi

2010-01-01T23:59:59.000Z

149

Structuralphase transitions of small molecules at air/waterinterfaces D. Zhang, J. H. Gutow and K. B. Eisenthal"  

E-Print Network [OSTI]

transitions have been observed using IR-VIS sum frequency generation (SFG) at the air/acetonitrile at the air/acetonitrile(ACN)- water solution interface. Using IR-VIS SFG we observed an abrupt rearrangement of acetonitrile molecules, indicating a phase transition at the interface, as the solution composition was varied

Eisenthal, Kenneth B.

150

SMALL MOLECULE INHIBITORS OF THE SARS-COV NSP15 ENDORIBONUCLEASE, MECHANISM OF ACTION AND INSIGHT INTO CORONAVIRUS INFECTION  

E-Print Network [OSTI]

. Benzopurpurin B, C-473872, and Congo red are competitive inhibitors, according to kinetic studies and were demonstrated to bind SARS-CoV Nsp15 by a differential scanning fluorimetry assay. Benzopurpurin B also inhibited the Nsp15 orthologs from two other...

Ortiz Alcantara, Joanna M.

2010-07-14T23:59:59.000Z

151

The challenges of organic polymer solar cells  

E-Print Network [OSTI]

The technical and commercial prospects of polymer solar cells were evaluated. Polymer solar cells are an attractive approach to fabricate and deploy roll-to-roll processed solar cells that are reasonably efficient (total ...

Saif Addin, Burhan K. (Burhan Khalid)

2011-01-01T23:59:59.000Z

152

High Speed Instrumentation for Inspection of transparent parts  

E-Print Network [OSTI]

In micro manufacturing (MEMS, polymer hot-embossing, polymer roll-to-roll imprint, etc.) precise micro and nano-sized features are distributed over large areas. In order to inspect for defects or employ statistical process ...

Ljubicic, Dean M

2013-01-01T23:59:59.000Z

153

Novel Chemical Strategies for Labeling Small Molecule Ligands for Androgen, Progestin, and Peroxisome Proliferator-Activated Receptors for Imaging Prostate and Breast Cancer and the Heart  

SciTech Connect (OSTI)

Summary of Progress The specific aims of this project can be summarized as follows: • Aim 1: Prepare and evaluate radiolabeled ligands for the peroxisome proliferator-activated receptor ? (PPAR?), a new nuclear hormone receptor target for tumor imaging and hormone therapy. • Aim 2: Prepare steroids labeled with a cyclopentadienyl tricarbonyl technetium or rhenium unit. • Aim 3: Prepare and evaluate other organometallic systems of novel design as ligand mimics and halogenated ligands for nuclear hormone receptor-based tumor imaging. As is described in detail below, we made excellent progress on all three of these aims; the highlights of our progress are the following: • we have prepared the first fluorine-18 labeled analogs of ligands for the PPAR? receptor and used these in tissue distribution studies in rats • we have developed three new methods for the synthesis of cyclopentadienyltricarbonyl rhenium and technetium (CpRe(CO)3 and CpTc(CO)3) systems and we have adapted these to the synthesis of steroids labeled with these metals, as well as ligands for other receptor systems • we have prepared a number of fluorine-18 labeled steroidal and non-steroidal androgens and measured their tissue distribution in rats • we have prepared iodine and bromine-labeled progestins with high progesterone receptor binding affinity • we have prepared inorganic metal tricarbonyl complexes and steroid receptor ligands in which the metal tricarbonyl unit is an integral part off the ligand core.

Katzenellenbogen, John, A.

2007-04-19T23:59:59.000Z

154

Development of Chiral LC-MS Methods for small Molecules and Their Applications in the Analysis of Enantiomeric Composition and Pharmacokinetic Studies  

SciTech Connect (OSTI)

The purpose of this research was to develop sensitive LC-MS methods for enantiomeric separation and detection, and then apply these methods for determination of enantiomeric composition and for the study of pharmacokinetic and pharmacodynamic properties of a chiral nutraceutical. Our first study, evaluated the use of reverse phase and polar organic mode for chiral LC-API/MS method development. Reverse phase methods containing high water were found to decrease ionization efficiency in electrospray, while polar organic methods offered good compatibility and low limits of detection with ESI. The use of lower flow rates dramatically increased the sensitivity by an order of magnitude. Additionally, for rapid chiral screening, the coupled Chirobiotic column afforded great applicability for LC-MS method development. Our second study, continued with chiral LC-MS method development in this case for the normal phase mode. Ethoxynonafluorobutane, a fluorocarbon with low flammability and no flashpoint, was used as a substitute solvent for hexane/heptane mobile phases for LC-APCI/MS. Comparable chromatographic resolutions and selectivities were found using ENFB substituted mobile phase systems, although, peak efficiencies were significantly diminished. Limits of detection were either comparable or better for ENFB-MS over heptane-PDA detection. The miscibility of ENFB with a variety of commonly used organic modifiers provided for flexibility in method development. For APCI, lower flow rates did not increase sensitivity as significantly as was previously found for ESI-MS detection. The chiral analysis of native amino acids was evaluated using both APCI and ESI sources. For free amino acids and small peptides, APCI was found to have better sensitivities over ESI at high flow rates. For larger peptides, however, sensitivity was greatly improved with the use of electrospray. Additionally, sensitivity was enhanced with the use of non-volatile additives, This optimized method was then used to simultaneously separate all 19 native amino acids enantiomerically in less than 20 minutes, making it suitable for complex biological analysis. The previously developed amino acid method was then used to enantiomerically separate theanine, a free amino acid found in tea leaves. Native theanine was found to have lower limits of detection and better sensitivity over derivatized theanine samples. The native theanine method was then used to determine the enantiomeric composition of six commercially available L-theanine products. Five out of the six samples were found to be a racemic mixture of both D- and L-theanine. Concern over the efficacy of these theanine products led to our final study evaluating the pharmacokinetics and pharmacodynamics of theanine in rats using LC-ESI/MS. Rats were administered D-, L, and QL-theanine both orally and intra-peritoneally. Oral administration data demonstrated that intestinal absorption of L-theanine was greater than that of D-theanine, while i.p. data showed equal plasma uptake of both isomers. This suggested a possible competitive binding effect with respect to gut absorption. Additionally, it was found that regardless of administration method, the presence of the other enantiomer always decreased overall theanine plasma concentration. This indicated that D- and L- theanine exhibit competitive binding with respect to urinary reabsorption as well. The large quantities of D-theanine detected in the urine suggested that D-themine was eliminated with minimal metabolism, while L-theanine was preferentially reabsorbed and metabolized to ethylamine. Clearly, the metabolic fate of racemic theanine and its individual enantiomers was quite different, placing into doubt the utility of the commercial theanine products.

Meera Jay Desai

2004-12-19T23:59:59.000Z

155

1. MEDICINAL CHEMISTRY OF A SMALL MOLECULE DRUG LEAD: TAMOXILOG. 2. ELECTRONIC COMMUNICATION THROUGH RUTHENIUM NANOPARTICLES: SYNTHESIS OF CUSTOM LIGANDS AND NANOPARTICLES  

E-Print Network [OSTI]

Chem. Commun. 2009, 7230-7232. Zhang, S. ; Chandra, K. L. ;D. Chem. Commun. 2009, 7230-7232. Villuendas, I. ; Parilla,

Zuckerman, Nathaniel Benjamin

2012-01-01T23:59:59.000Z

156

The chemistry of transition metal complexes related to solar energy storage : H? production and small molecule (CO? and HX; X = Cl, Br) chemistry.  

E-Print Network [OSTI]

The studies in this thesis have focused on the chemistry of transition metal complexes related to solar energy storage: electrochemical H? production, HX splitting and CO? activation mediated by transition metal complexes. ...

Lee, Changhoon, Ph. D. Massachusetts Institute of Technology

2011-01-01T23:59:59.000Z

157

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

SciTech Connect (OSTI)

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.

Mindiola, Daniel J.

2014-05-07T23:59:59.000Z

158

Neutral and Cationic Vanadium Bisimido Complexes: Their Synthesis, Characterization, and Application in the Binding, Activation, and Catalytic Functionalization of Small Molecules  

E-Print Network [OSTI]

point of comparison is the V(III) (PNP ipr )VTe(CNXyl)2 (PNP ipr = N(2-PiPr 2 -4- methylphenyl) 2 ), which possessof 2164 cm -1 , and (PNP ipr )VTe(CNXyl) 2 has stretching

La Pierre, Henry Storms

2011-01-01T23:59:59.000Z

159

1. MEDICINAL CHEMISTRY OF A SMALL MOLECULE DRUG LEAD: TAMOXILOG. 2. ELECTRONIC COMMUNICATION THROUGH RUTHENIUM NANOPARTICLES: SYNTHESIS OF CUSTOM LIGANDS AND NANOPARTICLES  

E-Print Network [OSTI]

as pure crystals after cooling on ice and vacuum filtration.with occasional cooling on an ice bath. In a separate two-with occasional cooling on an ice bath. In a separate two-

Zuckerman, Nathaniel Benjamin

2012-01-01T23:59:59.000Z

160

A Chondroitin Sulfate Small Molecule that Stimulates Neuronal Growth Sarah E. Tully, Ross Mabon, Cristal I. Gama, Sherry M. Tsai, Xuewei Liu, and  

E-Print Network [OSTI]

-galactosamine were masked with a p-methoxybenzylidene acetal. This group was chosen with future access to other, oxidative removal using DDQ6 or regioselective opening of the acetal ring7 was anticipated to permit with an allyl group, which could be converted to activated glycosyl donors and offers a convenient means

Hsieh-Wilson, Linda

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


161

Description and procedures for synchrotron radiation, small molecule, single crystal crystallography of plutonium complexes at ALS beamline 11.3.1  

E-Print Network [OSTI]

Description and Procedures for Synchrotron Radiation, Smallof RWA 1117. The RWA 1117 procedure for mounting radioactiveRadioactive Crystal Mounting Procedure: Equipment: Glove Box

Gorden, A.E.V.; Raymond, K.N.; Shuh, D.K.

2008-01-01T23:59:59.000Z

162

The development of a chemical biology pipeline for the identification of small molecules that induce cardiopoiesis in murine embryonic stem cells  

E-Print Network [OSTI]

Comp CPCCG CQ CV Cxcr4 DAPI Dars Dck DFT Dhrs4 DMSO DsRedsynthase; Lars/Eprs/Rars/Dars, Leucine-/Glutamyl-prolyl-/synthase; Lars/Eprs/Rars/Dars, Leucine-/Glutamyl- prolyl-/

Bushway, Paul Jay

2012-01-01T23:59:59.000Z

163

A General Framework for Development and Data Analysis of Competitive High-Throughput Screens for Small-Molecule Inhibitors of Protein-Protein  

E-Print Network [OSTI]

). Recent advances in chemical biology and high-throughput (HTP)1 screening (13-15) have introduced the use sensitive, robust, and widely used HTP methods for the study of protein interactions and drug discovery (19, can serve as a sensitive molecular sensor. HTP FP assays usually detect changes in polarization caused

164

Tse et al. Supporting Information page S1 Translation of DNA into a Library of 13,000 Synthetic Small-Molecule  

E-Print Network [OSTI]

DMF, with agitation for 2 h. The resin was then washed with DMF and acetonitrile. The side was then washed with DMF and acetonitrile. The product was cleaved and fully deprotected from the resin with AMA at 65 °C for 10 min, dried in vacuo, and purified by reverse-phase HPLC using a gradient of acetonitrile

Liu, David R.

165

The Biochemical Investigation and Isolation of Small Molecule Inhibitors for Two Essential Proteins of Mycobacterium tuberculosis H37Rv: IspD and Wag31  

E-Print Network [OSTI]

residues that made it more flexible and may help explain the difference in the reaction kinetics between the two homologs. 1.3 Wag31 DivIVA family of proteins The DivIVA protein is highly conserved in gram positive bacteria. It is a cell division.... It is known that DivIVA localization at the poles is due to its recognition of the spherical inward curve of these cells near the poles compared to the remaining portion (which maintains a cylindrical curve which is less sharp). Furthermore, it has been...

Joseph, Sonia

2014-06-12T23:59:59.000Z

166

Mechanism study of a small molecule F18 as a novel anti-HIV-1 non-nucleoside reverse transcriptase inhibitor.  

E-Print Network [OSTI]

???Non-nucleoside reverse transcriptase inhibitor (NNRTI) is one of the key components of antiretroviral drug regimen against human immunodeficiency virus type-1 (HIV-1) replication. However, the low… (more)

???.

2012-01-01T23:59:59.000Z

167

Small Molecule Agonists of the Orphan Nuclear Receptors Steroidogenic Factor-1 (SF-1, NR5A1) and Liver Receptor Homologue-1 (LRH-1, NR5A2)  

SciTech Connect (OSTI)

The crystal structure of LRH-1 ligand binding domain bound to our previously reported agonist 3-(E-oct-4-en-4-yl)-1-phenylamino-2-phenyl-cis-bicyclo[3.3.0]oct-2-ene 5 is described. Two new classes of agonists in which the bridgehead anilino group from our first series was replaced with an alkoxy or 1-ethenyl group were designed, synthesized, and tested for activity in a peptide recruitment assay. Both new classes gave very active compounds, particularly against SF-1. Structure-activity studies led to excellent dual-LRH-1/SF-1 agonists (e.g., RJW100) as well as compounds selective for LRH-1 (RJW101) and SF-1 (RJW102 and RJW103). The series based on 1-ethenyl substitution was acid stable, overcoming a significant drawback of our original bridgehead anilino-substituted series. Initial studies on the regulation of gene expression in human cell lines showed excellent, reproducible activity at endogenous target genes.

Whitby, Richard J.; Stec, Jozef; Blind, Raymond D.; Dixon, Sally; Leesnitzer, Lisa M.; Orband-Miller, Lisa A.; Williams, Shawn P.; Willson, Timothy M.; Xu, Robert; Zuercher, William J.; Cai, Fang; Ingraham, Holly A. (GSKNC); (Southampton); (UCSF)

2011-09-27T23:59:59.000Z

168

Enhancing performing characteristics of organic semiconducting films by improved solution processing  

DOE Patents [OSTI]

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.

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

2014-05-13T23:59:59.000Z

169

Laser Assisted Nanomanufacturing with Solution Processed Nanoparticles for Low-cost Electronics and Photovoltaics  

E-Print Network [OSTI]

and Photovoltaics by Heng Pan A dissertation submitted inCopyright © 2009 By Heng Pan Abstract Laser Assistedand Photovoltaics by Heng Pan Doctor of Philosophy in

Pan, Heng

2009-01-01T23:59:59.000Z

170

Fully Solution-Processed Copper Chalcopyrite Thin Film Solar Cells: Materials Chemistry, Processing, and Device Physics  

E-Print Network [OSTI]

CuIn(Se,S) 2 solar cell with a PCE of 11.1% under dark andpower conversion efficiency (PCE) of around 20% among thinAchievement of such high PCE can be largely ascribed to the

Chung, Choong-Heui

2012-01-01T23:59:59.000Z

171

Fully Solution-Processed Copper Chalcopyrite Thin Film Solar Cells: Materials Chemistry, Processing, and Device Physics  

E-Print Network [OSTI]

nanowire networks as window layers in thin film solar cells.window layer for fully solution-deposited thin filmITO) thin films by silver nanowire composite window layers

Chung, Choong-Heui

2012-01-01T23:59:59.000Z

172

Enhancing performance characteristics of organic semiconducting films by improved solution processing  

DOE Patents [OSTI]

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.

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

2012-11-27T23:59:59.000Z

173

Enhancing performance characteristics of organic semiconducting films by improved solution processing  

DOE Patents [OSTI]

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.

Bazan, Guillermo C. (Santa Barbara, CA); Heeger, Alan J. (Santa Barbara, CA); Moses, Daniel (Santa Barbara, CA); Peet, Jeffrey (Goleta, CA)

2013-09-25T23:59:59.000Z

174

Metallocene/carbon hybrids prepared by a solution process for supercapacitor applications  

E-Print Network [OSTI]

Efficient and scalable solution-based processes are not generally available to integrate well-studied pseudocapacitive materials (i.e., metal oxides and conducting polymers) with other components such as porous carbon, ...

Mao, Xianwen

175

Solution-Processable Transparent Conductive Hole Injection Electrode for OLED SSL  

SciTech Connect (OSTI)

An interconnected network of silver nanowires has been used as transparent anode in OLED devices. This layer was deposited by spin-coating and slot-die coating from an aqueous nanowire suspension. The sheet resistance of the film was 10ohms/sq with a transmission (including the glass substrate) of higher than 85%. The first phase of the project focused on the implementation of this nanowire layer with a hole-injection-layer (HIL) which has been developed at Plextronics and has been shown to provide good stability and efficiency in conventional OLED devices. We modified the HIL solution such that it coated reasonably well with suitable surface morphology so that actual devices can be manufactured. During the second phase we investigated the hole-injection and stability of hole-onlydevices. We determined that the use of the nanowire network as anode does not introduce an additional degradation mechanism since the observed device characteristics did not differ from those made with ITO anode. We then proceeded to make actual OLED devices with this nanowire / HIL stack and achieved device characteristics similar state-of-the-art OLED devices with a single junction. In order to gain traction with potential OLED manufacturers, we decided to contract Novaled to prepare large-area demonstrators for us. For these devices, we used an allevaporated stack, i.e. we did use Novaledâ??s HIL material instead of Plextronicsâ??. We successfully fabricated demonstrators with an area of 25cm2 with a double or triple junction stack. Minor stack optimizations were necessary to achieve efficacies and lifetime equivalent with ITO devices made with the same devices stack. Due to the reduced microcavity effect, the color of the emitted light is significantly more stable with respect to the viewing angle compared to ITO devices. This fact in conjunction with the promise of lower production cost due to the elimination of the ITO sputtering process and the direct patterning of the anode layer are the obvious advantages of this technology. The project has shown that this nanowire technology is a viable option to achieve OLED devices with good lifetime and efficiency and we are currently working with manufacturers to utilize this technology in a production setting.

None

2012-07-15T23:59:59.000Z

176

Laser Assisted Nanomanufacturing with Solution Processed Nanoparticles for Low-cost Electronics and Photovoltaics  

E-Print Network [OSTI]

5.1 Introduction Dye-sensitized solar cells (DSSCs) are ato fabricate dye sensitized solar cells (DSSCs) on glass andof TiO 2 Nanoparticles for Dye Sensitized Solar Cells 5.1

Pan, Heng

2009-01-01T23:59:59.000Z

177

Laser Assisted Nanomanufacturing with Solution Processed Nanoparticles for Low-cost Electronics and Photovoltaics  

E-Print Network [OSTI]

Electronics and Photovoltaics by Heng Pan A dissertationcost Electronics and Photovoltaics Copyright © 2009 By HengLow-cost Electronics and Photovoltaics by Heng Pan Doctor of

Pan, Heng

2009-01-01T23:59:59.000Z

178

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

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLas ConchasPassiveSubmittedStatus Tom Fletcher,Future | DepartmentSolar and windAbout UsCenter

179

Fully Solution-Processed Copper Chalcopyrite Thin Film Solar Cells: Materials Chemistry, Processing, and Device Physics  

E-Print Network [OSTI]

energy sources, the potential of solar energy is the mostuse of solar cells as an energy source [2]. Therefore, thinspread use of solar cells as a renewable energy source [2].

Chung, Choong-Heui

2012-01-01T23:59:59.000Z

180

Bulk Heterojunction Organic Solar Cells utilizing a Benzothiadiazole-based Oligomer  

E-Print Network [OSTI]

Advantages over silicon solar cells · Roll-to-roll manufacturing lowers costs through a faster rate cells, which have issues of their own, will remain the dominant solar energy provider and the world to find a viable option to alleviate global energy concerns. One proposed solution, the organic solar cell

Collins, Gary S.

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


181

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

DOE Patents [OSTI]

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.

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

2014-02-11T23:59:59.000Z

182

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

SciTech Connect (OSTI)

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.

van Hest, M.; Ginley, D.

2013-06-01T23:59:59.000Z

183

2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim 1351wileyonlinelibrary.com www.MaterialsViews.com  

E-Print Network [OSTI]

8% for polymer-fullerene bulk heterojunction solar cells[4] and a lifetime approaching 7 years was demonstrated for glass encapsulated devices based on polymer-fullerene blends of PCDTBT and PC71BM.[5] However, in order to take full advantage of the cost reductions of organic solar cells from roll- to-roll printing

McGehee, Michael

184

Small molecules that bind the inner core of gp41 and inhibit HIV envelope-mediated fusion Gary Frey, Sophia Rits-Volloch, X.-Q. Zhang, Robert T. Schooley, Bing Chen, and Stephen C.  

E-Print Network [OSTI]

Gary Frey, Sophia Rits-Volloch, X.-Q. Zhang, Robert T. Schooley, Bing Chen, and Stephen C. doi:10 envelope-mediated fusion Gary Frey , Sophia Rits-Volloch§ , X.-Q. Zhang¶ , Robert T. Schooley¶ , Bing Chen

Harrison, Stephen C.

185

Laminating solution-processed silver nanowire mesh electrodes onto solid-state dye-sensitized solar cells  

E-Print Network [OSTI]

Accepted 6 March 2011 Available online 21 March 2011 Keywords: Dye-sensitized solar cells Nanomaterials meshes (Ag NWs) were laminated on top of solid-state dye-sensitized solar cells (ss-DSCs) as a reflective. Introduction Dye-sensitized solar cells (DSCs) [1­3] are an emerging photovoltaic technology on the verge

McGehee, Michael

186

Calcium niobate nanosheets as a novel electron transport material for solution-processed multi-junction polymer solar cells  

E-Print Network [OSTI]

from a common solvent. Nanoscale interpenetrating networks are formed as the donor and acceptor phase-junction polymer solar cells Lilian Chang,a Michael A. Holmes,b Mollie Waller,b Frank E. Osterlohb and Adam J-processed tandem polymer solar cells are demonstrated using stacked perovskite, (TBA,H) Ca2Nb3O10 (CNO

Osterloh, Frank

187

Energy Level Alignment in PCDTBT:PC70BM Solar Cells: Solution Processed NiOx for Improved Hole Collection and Efficiency  

SciTech Connect (OSTI)

Solution-based NiO{sub x} outperforms PEDOT:PSS in device performance and stability when used as a hole-collection layer in bulk-heterojunction (BHJ) solar cells formed with poly[N-9'-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)] (PCDTBT) and PC70BM. The origin of the enhancement is clarified by studying the interfacial energy level alignment between PCDTBT or the 1:4 blended heterojunctions and PEDOT:PSS or NiO{sub x} using ultraviolet and inverse photoemission spectroscopies. The 1.6 eV electronic gap of PEDOT:PSS and energy level alignment with the BHJ result in poor hole selectivity of PEDOT:PSS and allows electron recombination at the PEDOT:PSS/BHJ interface. Conversely, the large band gap (3.7 eV) of NiO{sub x} and interfacial dipole (0.6 eV) with the organic active layer leads to a hole-selective interface. This interfacial dipole yields enhanced electron blocking properties by increasing the barrier to electron injection. The presence of such a strong dipole is predicted to further promote hole collection from the organic layer into the oxide, resulting in increased fill factor and short circuit current. An overall decrease in recombination is manifested in an increase in open circuit voltage and power conversion efficiency of the device on NiO{sub x} versus PEDOT:PSS interlayers.

Ratcliff, E. L.; Meyer, J.; Steirer, K. X.; Armstrong, N. R.; Olson, D.; Kahn, A.

2012-05-01T23:59:59.000Z

188

Layer-By-Layer Self-Assembly of CIGS Nanoparticles and Polymers for All-Solution Processable Low-Cost, High-Efficiency Solar Cells  

E-Print Network [OSTI]

-Cost, High-Efficiency Solar Cells Tung Ho1 , Robert Vittoe3 , Namratha Kakumanu2 , Sudhir Shrestha2-Purdue University Indianapolis (IUPUI), Indianapolis, IN 46202 Thin film solar cells made from copper indium gallium thereby affecting solar cell efficiency. This research aims to study various polymer materials to replace

Zhou, Yaoqi

189

ChemBioChem 2002, 3, 859 865 2002 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim 1439-4227/02/03/09 $ 20.00+.50/0 859 Selection of Small-Molecule Mediators of the  

E-Print Network [OSTI]

-Dependent Protein Kinase Coby B. Carlson, Richard J. Spanggord, and Peter A. Beal*[a] The RNA-dependent protein

Beal, Peter A.

190

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

SciTech Connect (OSTI)

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.

Ip, Alexander H.; Labelle, André J.; Sargent, Edward H., E-mail: ted.sargent@utoronto.ca [Department of Electrical and Computer Engineering, University of Toronto, 10 King's College Road, Toronto, Ontario M5S 3G4 (Canada)

2013-12-23T23:59:59.000Z

191

Technology Assessment  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Delicious RankCombustion |Energy Usage »of Energy StrainClientDesignOffice - 20142012 | PEMEnergyRoll to Roll

192

FINAL REPORT: Transformational electrode drying process  

SciTech Connect (OSTI)

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.

Claus Daniel, C.; Wixom, M. (A123 Systems, Inc.)

2013-12-19T23:59:59.000Z

193

Computational ligand design and analysis in protein complexes using inverse methods, combinatorial search, and accurate solvation modeling  

E-Print Network [OSTI]

This thesis presents the development and application of several computational techniques to aid in the design and analysis of small molecules and peptides that bind to protein targets. First, an inverse small-molecule ...

Altman, Michael Darren

2006-01-01T23:59:59.000Z

194

Active barrier films of PET for solar cell application: Processing and characterization  

SciTech Connect (OSTI)

A preliminary investigation was carried out on the possibility to improve the protective action offered by the standard multilayer structures used to encapsulate photovoltaic devices. With this aim, a commercial active barrier PET-based material, able to absorb oxygen when activated by liquid water, was used to produce flexible and transparent active barrier films, by means of a lab-scale film production plant. The obtained film, tested in terms of thermal, optical and oxygen absorption properties, shows a slow oxygen absorption kinetics, an acceptable transparency and an easy roll-to-roll processability, so proving itself as a good candidate for the development of protective coating for solar cells against the atmospheric degradation agents like the rain.

Rossi, Gabriella; Scarfato, Paola; Incarnato, Loredana [Department of Industrial Engineering, University of Salerno, Via Giovanni Paolo II, 132 - 84084 Fisciano (Italy)

2014-05-15T23:59:59.000Z

195

Applying Infrared Thermography as a Quality-Control Tool for the Rapid Detection of Proton-Electrolyte-Membrane-Fuel-Cell Catalyst-Layer-Thickness Variations  

SciTech Connect (OSTI)

As fuel cells become more prominent, new manufacturing and production methods are needed to enable increased volumes with high quality. One necessary component of this industrial growth will be the accurate measurement of the variability of a wide range of material properties during the manufacturing process. In this study, a method to detect defects in fuel cell catalyst layers is investigated through experiment and mathematical simulation. The method uses infrared thermography and direct-current electronic-excitation methods to detect variations in platinum-containing catalyst-layer thickness with high spatial and temporal resolution. Data analysis, operating-condition impacts, and detection limits are explored, showing the measurement of defects on the millimeter length scale. Overall, the experimental and modeling results demonstrate great potential of this technique as a nondestructive method to measure defects that is amenable to use on roll-to-roll manufacturing lines.

Aieta, N. V.; Das, P. K.; Perdue, A.; Bender, G.; Herring, A. M.; Weber, A. Z.; Ulsh, M. J.

2012-08-01T23:59:59.000Z

196

Monolithic amorphous silicon modules on continuous polymer substrate  

SciTech Connect (OSTI)

This report examines manufacturing monolithic amorphous silicon modules on a continuous polymer substrate. Module production costs can be reduced by increasing module performance, expanding production, and improving and modifying production processes. Material costs can be reduced by developing processes that use a 1-mil polyimide substrate and multilayers of low-cost material for the front encapsulant. Research to speed up a-Si and ZnO deposition rates is needed to improve throughputs. To keep throughput rates compatible with depositions, multibeam fiber optic delivery systems for laser scribing can be used. However, mechanical scribing systems promise even higher throughputs. Tandem cells and production experience can increase device efficiency and stability. Two alternative manufacturing processes are described: (1) wet etching and sheet handling and (2) wet etching and roll-to-roll fabrication.

Grimmer, D.P. (Iowa Thin Film Technologies, Inc., Ames, IA (United States))

1992-03-01T23:59:59.000Z

197

Atmospheric pressure spatial atomic layer deposition web coating with in situ monitoring of film thickness  

SciTech Connect (OSTI)

Spectral reflectometry was implemented as a method for in situ thickness monitoring in a spatial atomic layer deposition (ALD) system. Al{sub 2}O{sub 3} films were grown on a moving polymer web substrate at 100?°C using an atmospheric pressure ALD web coating system, with film growth of 0.11–0.13?nm/cycle. The modular coating head design and the in situ monitoring allowed for the characterization and optimization of the trimethylaluminum and water precursor exposures, purge flows, and web speed. A thickness uniformity of ±2% was achieved across the web. ALD cycle times as low as 76?ms were demonstrated with a web speed of 1?m/s and a vertical gap height of 0.5?mm. This atmospheric pressure ALD system with in situ process control demonstrates the feasibility of low-cost, high throughput roll-to-roll ALD.

Yersak, Alexander S.; Lee, Yung C. [Department of Mechanical Engineering, University of Colorado at Boulder, 1045 Regent Drive, 422 UCB, Boulder, Colorado 80309-0422 (United States); Spencer, Joseph A.; Groner, Markus D., E-mail: mgroner@aldnanosolutions.com [ALD NanoSolutions, Inc., 580 Burbank Street, Unit 100, Broomfield, Colorado 80020 (United States)

2014-01-15T23:59:59.000Z

198

High mobility high efficiency organic films based on pure organic materials  

DOE Patents [OSTI]

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.

Salzman, Rhonda F. (Ann Arbor, MI); Forrest, Stephen R. (Ann Arbor, MI)

2009-01-27T23:59:59.000Z

199

Dual-Porosity Hollow Nanoparticles for the Immunoprotection and Delivery of Nonhuman Enzymes  

E-Print Network [OSTI]

material. The nanoporous shell allows small molecule diffusion allowing interaction with the large platforms that can allow stealth operation. This requires preventing antibody and other blood protein access

Tsien, Roger Y.

200

Nanocrystal Solar Cells  

E-Print Network [OSTI]

research on organic photovoltaic cells since small molecule10 years prior (4). Photovoltaic cells with an active layerof the associated photovoltaic cells. 2.4 Charge transport

Gur, Ilan

2006-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


201

Pyrolysis of Organic Molecules Relevant to Combustion as Monitored by Photoionization Time-of-Flight Mass Spectrometry  

E-Print Network [OSTI]

of Small Molecules by Flash Pyrolysis, University ofapproach of coupling flash pyrolysis of the compound ofZhang, Chairperson Flash pyrolysis coupled to molecular beam

Weber, Kevin Howard

2010-01-01T23:59:59.000Z

202

Thermal Decomposition of Molecules Relevant to Combustion and Chemical Vapor Deposition by Flash Pyrolysis Time-of-Flight Mass Spectrometry  

E-Print Network [OSTI]

of Small Molecules by Flash Pyrolysis, University ofwas performed using flash pyrolysis vacuum-ultraviolet time-Vapor Deposition by Flash Pyrolysis Time-of-Flight Mass

Lemieux, Jessy Mario

2013-01-01T23:59:59.000Z

203

These guidelines describe Nature's standards for experimental methods and characterization of new compounds. Please provide adequate data  

E-Print Network [OSTI]

biopolymeric materials (oligosaccharides, peptides, nucleic acids, and so on), direct structural analysis) or electrophoretic analyses can be used to demonstrate purity for small molecules and biopolymeric materials. Methods

Napp, Nils

204

Structure and allosteric regulation of the X 2 integrin I domain  

E-Print Network [OSTI]

that of small G proteins, with seven amphipathic helices surrounding a hydro- phobic -sheet core (15). A Mg2 ion by small molecules th

Springer, Timothy A.

205

E-Print Network 3.0 - antimycobacterial agent tetrahydrolipstatin...  

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

biosynthesis evaluated by activity-based protein profiling Summary: by two small-molecule agents, RHC80267 and tetrahydrolipstatin (THL)2,4 (Fig. 1), which have been...

206

Mini review Practical considerations in refolding proteins from inclusion bodies  

E-Print Network [OSTI]

, removal of the denaturant, and assistance of refolding by small molecule additives. We will review key concentration, and (3) the effect of small molecule additives on refolding and aggregation of the proteins. Ã?- nomic sequence database, on a rapid, large-scale pro- duction of recombinant proteins. The proteins thus

Lebendiker, Mario

207

H Foundation Pilot Project Awards  

E-Print Network [OSTI]

chemistry, molecular modeling, and small-molecule purification. These capabilities include hit evaluation; assay validation with small scale screen of selected chemical or biological library members · Large facility offers automated liquid handling down to nanoliter volumes, access to 70,000 small molecules

208

14%-efficient flexible CdTe solar cells on ultra-thin glass substrates  

SciTech Connect (OSTI)

Flexible glass enables high-temperature, roll-to-roll processing of superstrate devices with higher photocurrents than flexible polymer foils because of its higher optical transmission. Using flexible glass in our high-temperature CdTe process, we achieved a certified record conversion efficiency of 14.05% for a flexible CdTe solar cell. Little has been reported on the flexibility of CdTe devices, so we investigated the effects of three different static bending conditions on device performance. We observed a consistent trend of increased short-circuit current and fill factor, whereas the open-circuit voltage consistently dropped. The quantum efficiency under the same static bend condition showed no change in the response. After storage in a flexed state for 24 h, there was very little change in device efficiency relative to its unflexed state. This indicates that flexible glass is a suitable replacement for rigid glass substrates, and that CdTe solar cells can tolerate bending without a decrease in device performance.

Rance, W. L.; Burst, J. M.; Reese, M. O.; Gessert, T. A.; Metzger, W. K.; Barnes, T. M. [National Renewable Energy Laboratory, Golden, Colorado 80401 (United States); Meysing, D. M.; Wolden, C. A. [Colorado School of Mines, Golden, Colorado 80401 (United States); Garner, S.; Cimo, P. [Corning Incorporated, Corning, New York 14831 (United States)

2014-04-07T23:59:59.000Z

209

Oxygen Incorporation During Fabrication of Substrate CdTe Photovoltaic Devices: Preprint  

SciTech Connect (OSTI)

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%.

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

2012-06-01T23:59:59.000Z

210

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

SciTech Connect (OSTI)

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.

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

2011-10-01T23:59:59.000Z

211

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

SciTech Connect (OSTI)

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.

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

2010-10-01T23:59:59.000Z

212

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

SciTech Connect (OSTI)

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.

Wiedeman, S.

2011-05-01T23:59:59.000Z

213

Development of a Multi-Step Synthesis and Workup Sequence for an Integrated, Continuous Manufacturing Process of a Pharmaceutical  

E-Print Network [OSTI]

The development and operation of the synthesis and workup steps of a fully integrated, continuous manufacturing plant for synthesizing aliskiren, a small molecule pharmaceutical, are presented. The plant started with ...

Heider, Patrick L.

214

Biomimetic Model Studies Reveal the Role of the Ca2+ Ion in Photosyste...  

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

reactivity of oxygen-containing metal complexes and metalloenzymes such as the oxygen-evolving complex (OEC) in photosystem II (PSII) and its small-molecule mimics. In PSII, a Ca2+...

215

Microsoft Word - Sarangi bh  

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

reactivity of oxygen-containing metal complexes and metalloenzymes such as the oxygen-evolving complex (OEC) in photosystem II (PSII) and its small-molecule mimics. In PSII, a Ca...

216

National Institute of Neurological Disorders and Stroke Office of Translational Research (OTR)  

E-Print Network [OSTI]

- Jakob disease Lebovitz, Russell Amprion, Inc. Biomarkers and Diagnostic Assays Down Syndrome Translating innovative research discoveries to a potential therapeutic for Down syndrome Messersmith, Elizabeth Balance in Familial Dysautonomia Slaugenhaupt, Susan Massachusetts General Hospital Small Molecule Fragile X Syndrome

217

Pulling Apart Molecular Magnetism  

E-Print Network [OSTI]

A single molecule constitutes the ultimate nanometer-scale object through which electronic transport can take place. Being so small, molecules share many characteristics with atoms, such as discrete quantized energy spectra ...

Jarillo-Herrero, Pablo

218

Systems level characterizations of single and combination drug mechanisms of action in vitro and in vivo  

E-Print Network [OSTI]

Small molecule characterization is a critical limiting step in cancer drug development. At the present time, high throughput screens of natural products and combinatorial synthesis libraries generate more pharmaceutical ...

Pritchard, Justin (Justin Robert)

2012-01-01T23:59:59.000Z

219

nature photonics | VOL 3 | OCTOBER 2009 | www.nature.com/naturephotonics 569 review article  

E-Print Network [OSTI]

to the processing of optoelectronic devices. This work provides insight into the growth of thin films­26], which is a crystalline small molecule with significant potential for optoelectronic devices [27,28], due

Yang, Peidong

220

Thermal analysis of biochemical systems  

E-Print Network [OSTI]

Scientists, both academic and industrial, develop two main types of drugs: 1) small molecule drugs, which are usually chemically synthesized and are taken orally and 2) large molecule, biotherapeutic, or protein-based ...

McEuen, Scott Jacob

2013-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


221

Randall T. Peterson is at the Massachusetts General Hospital, Harvard Medical School,  

E-Print Network [OSTI]

interactions between specific small molecules and a single target (Fig.1a as a 3-hydroxy-3-methylglu- taryl (HMG) coenzyme A reductase inhibitor, and lithium as a glycogen

Cai, Long

222

Design and synthesis of organic chromophores for imaging, lithography and organic electronics  

E-Print Network [OSTI]

The absorption and emission maxima, photostabilities and photoreactivities of small-molecule organic chromophores can be tailored by (a) the choice of an appropriate parent structure and (b) the deliberate introduction of ...

Andrew, Trisha Lionel

2011-01-01T23:59:59.000Z

223

First-principles transition-metal catalysis : efficient and accurate approaches for studying enzymatic systems  

E-Print Network [OSTI]

(cont.) We apply our approach to several paradigmatic systems: spin state splittings and structural properties of Fe2 and other small molecules as well as the addition-elimination reactions of hydrogen and methane on FeO+ ...

Kulik, Heather J

2009-01-01T23:59:59.000Z

224

Consequences of redox-active phenazines on the physiology of the opportunistic pathogen Pseudomonas aeruginosa  

E-Print Network [OSTI]

Phenazines are redox-active small molecules produced by bacteria. Although phenazines have been studied extensively for their roles as toxins, how phenazines benefit producing organisms is still being uncovered. Pseudomonas ...

Kern, Suzanne E

2013-01-01T23:59:59.000Z

225

Self-assembly and hydrogelation of Fmoc-phenylalanine derivatives.  

E-Print Network [OSTI]

??The ability of peptides and small molecules to spontaneously self-assemble into amyloid-like fibrils has been exploited in the development of noncovalent hydrogels. Noncovalent hydrogels have… (more)

Ryan, Derek M. (1985 - )

2012-01-01T23:59:59.000Z

226

Vaccine delivery with microneedle skin patches in nonhuman primates  

E-Print Network [OSTI]

Transcutaneous drug delivery from planar skin patches is effective for small-molecule drugs and skin-permeable vaccine adjuvants. However, to achieve efficient delivery of vaccines and other macromolecular therapeutics ...

Li, Adrienne V

227

Nonstationary metabolic flux analysis (NMFA) for the elucidation of cellular physiology  

E-Print Network [OSTI]

Many current and future applications of biological engineering hinge on our ability to measure, understand, and manipulate metabolism. Many diseases for which we seek cures are metabolic in nature. Small-molecule ...

Walther, Jason L

2010-01-01T23:59:59.000Z

228

Studies on Oximidine II - Total Synthesis by an Unprecedented Reductive Coupling  

E-Print Network [OSTI]

studies revealed 4 small molecules as potential leads for further optimization. Dioxins are environmental pollutants that cause a range of biological effects in a dose-dependent manner. The exact mechanism of action for dioxins is not fully understood. 2...

Schneider, Christopher Mark

2009-10-20T23:59:59.000Z

229

Magnetic Exchange Coupling and Single-Molecule Magnetism in Uranium Complexes  

E-Print Network [OSTI]

in molecular uranium cluster chemistry. 13 Compound 2 ischemistry and small-molecule reactivity of uranium. AmongUranium Complexes by Jeffrey Dennis Rinehart Doctor of Philosophy in Chemistry

Rinehart, Jeffrey Dennis

2010-01-01T23:59:59.000Z

230

Chaperones as thermodynamic sensors of drug-target interactions reveal kinase inhibitor specificities in living cells  

E-Print Network [OSTI]

The interaction between the HSP90 chaperone and its client kinases is sensitive to the conformational status of the kinase, and stabilization of the kinase fold by small molecules strongly decreases chaperone interaction. ...

Taipale, Mikko

231

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)

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.

Olson, D.

2014-08-01T23:59:59.000Z

232

Enhancing the efficiency of organic LEDs through spin-orbit coupling of charge-transfer states  

E-Print Network [OSTI]

In this thesis, the possibility of enhancing the efficiency of small molecule organic light-emitting diodes through spin-orbit effects is examined. Because only singlet spin states, statistically one quarter of the total ...

Rivoire, Kelley (Kelley E.)

2006-01-01T23:59:59.000Z

233

Microfluidic in vivo laser microsurgery screen for identification of compounds enhancing neural regeneration  

E-Print Network [OSTI]

Discovery of small molecules and novel mechanisms for enhancing neurite regeneration in animal models is significant for therapeutics of central nervous system injuries and neurodegenerative disorders. C. elegans is a ...

Gilleland, Cody Lee

2009-01-01T23:59:59.000Z

234

Microfluidic in vivo screen identifies compounds enhancing neuronal  

E-Print Network [OSTI]

Compound screening is a powerful tool to identify new therapeutic targets, drug leads, and elucidate the fundamental mechanisms of biological processes. We report here the results of the first in vivo small-molecule screens ...

Haggarty, Stephen

235

Controlling the Growth and Catalytic Activity of Platinum Nanoparticles Using Peptide and Polymer Ligands /  

E-Print Network [OSTI]

cells have been heavily investigated as potential alternatives to internal combustion engines for producing electricity from a fuel (hydrogen,fuel cells, they can be used as stationary or portable power devices, and they utilize small molecules such as hydrogen,

Forbes, Lauren Marie

2013-01-01T23:59:59.000Z

236

Late transition metal bimetallics for photocatalytic hydrogen production, M-X and C-H bond activation  

E-Print Network [OSTI]

Broadly defined this thesis has focused on the design and study of molecular catalysts that engender multi-electron reactions and photoreactions on small molecule substrates relevant to solar energy conversion. Specifically ...

Esswein, Arthur J

2007-01-01T23:59:59.000Z

237

MASSACHUSETTS INSTITUTE OF TECHNOLOGY YOUR DOOR TO  

E-Print Network [OSTI]

of continuous synthesis and purification of small molecules. Covers advantages and challenges of flow Chemistry: Continuous Synthesis and Purification of Pharmaceuticals and Fine Chemicals Lead Instructors: T problem, automation, and scale-up strategies. Emphasizes cutti

Jackson, Daniel

238

Building biomedical materials layer-by-layer  

E-Print Network [OSTI]

In this materials perspective, the promise of water based layer-by-layer (LbL) assembly as a means of generating drug-releasing surfaces for biomedical applications, from small molecule therapeutics to biologic drugs and ...

Hammond, Paula T.

239

Disease-modifying pathways in neurodegeneration  

E-Print Network [OSTI]

therapeutic small molecules (Beal and Ferrante, 2004). ForSchwarcz and Kohler, 1983; Beal et al. , 1986; Davies anddeath. Nature 431:805– 810. Beal MF, Ferrante RJ (2004)

Finkbeiner, S; Cuervo, A M; Morimoto, R I; Muchowski, Paul J

2006-01-01T23:59:59.000Z

240

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

SciTech Connect (OSTI)

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.

Cai, Min

2011-11-30T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


241

Eleventh international symposium on radiopharmaceutical chemistry  

SciTech Connect (OSTI)

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.

NONE

1995-12-31T23:59:59.000Z

242

Sputtered Nickel Oxide Thin Film for Efficient Hole Transport Layer in Polymer-Fullerene Bulk-Heterojunction Organic Solar Cell  

SciTech Connect (OSTI)

Bulk-heterojunction (BHJ) organic photovoltaics (OPV) are very promising thin film renewable energy conversion technologies due to low production cost by high-throughput roll-to-roll manufacturing, an expansive list of compatible materials, and flexible device fabrication. An important aspect of OPV device efficiency is good contact engineering. The use of oxide thin films for this application offers increased design flexibility and improved chemical stability. Here we present our investigation of radio frequency magnetron sputtered nickel oxide (NiO{sub x}) deposited from oxide targets as an efficient, easily scalable hole transport layer (HTL) with variable work-function, ranging from 4.8 to 5.8 eV. Differences in HTL work-function were not found to result in statistically significant changes in open circuit voltage (V{sub oc}) for poly(3-hexylthiophene):[6,6]-phenyl-C{sub 61}-butyric acid methyl ester (P3HT:PCBM) BHJ device. Ultraviolet photoemission spectroscopy (UPS) characterization of the NiO{sub x} film and its interface with the polymer shows Fermi level alignment of the polymer with the NiO{sub x} film. UPS of the blend also demonstrates Fermi level alignment of the organic active layer with the HTL, consistent with the lack of correlation between V{sub oc} and HTL work-function. Instead, trends in j{sub sc}, V{sub oc}, and thus overall device performance are related to the surface treatment of the HTL prior to active layer deposition through changes in active layer thickness.

Widjonarko, N. E.; Ratcliff, E. L.; Perkins, C. L.; Sigdel, A. K.; Zakutayev, A.; Ndione, P. F.; Gillaspie, D. T.; Ginley, D. S.; Olson, D. C.; Berry, J. J.

2012-03-01T23:59:59.000Z

243

Nanocrystal Photovoltaics: The Case of Cu2S-CdS  

E-Print Network [OSTI]

solution-processed optoelectronics with performance matchingsensors, and optoelectronics. On the fundamental side, thisapplications including optoelectronics (their size and shape

Rivest, Jessica Louis Baker

2011-01-01T23:59:59.000Z

244

Mutation of Surface Residues to Promote Crystallization of Activated Factor XI as a Complex with Benzamidine: an Essential Step for the Iterative Structure-Based Design of Factor XI Inhibitors  

SciTech Connect (OSTI)

Activated factor XI (FXIa) is a key enzyme in the amplification phase of the blood-coagulation cascade. Thus, a selective FXIa inhibitor may have lesser bleeding liabilities and provide a safe alternative for antithrombosis therapy to available drugs on the market. In a previous report, the crystal structures of the catalytic domain of FXIa (rhFXI370-607) in complex with various ecotin mutants have been described [Jin et al. (2005), Journal of Biological Chemistry 280, 4704-4712]. However, ecotin forms a matrix-like interaction with rhFXI370-607 and is impossible to displace with small-molecule inhibitors; ecotin crystals are therefore not suitable for iterative structure-based ligand design. In addition, rhFXI370-607 did not crystallize in the presence of small-molecule ligands. In order to obtain the crystal structure of rhFXI370-607 with a weak small-molecule ligand, namely benzamidine, several rounds of surface-residue mutation were implemented to promote crystal formation of rhFXI370-607. A quadruple mutant of rhFXI370-607 (rhFXI370-607-S434A, T475A, C482S, K437A) readily crystallized in the presence of benzamidine. The benzamidine in the preformed crystals was easily exchanged with other FXIa small-molecule inhibitors. These crystals have facilitated the structure-based design of small-molecule FXIa inhibitors.

Jin,L.; Pandey, P.; Babine, R.; Weaver, D.; Abdel-Meguid, S.; Stricker, J.

2005-01-01T23:59:59.000Z

245

Metathesis depolymerizable surfactants  

DOE Patents [OSTI]

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.

Jamison, Gregory M. (Albuquerque, NM); Wheeler, David R. (Albuquerque, NM); Loy, Douglas A. (Tucson, AZ); Simmons, Blake A. (San Francisco, CA); Long, Timothy M. (Evanston, IL); McElhanon, James R. (Manteca, CA); Rahimian, Kamyar (Albuquerque, NM); Staiger, Chad L. (Albuquerque, NM)

2008-04-15T23:59:59.000Z

246

Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations  

SciTech Connect (OSTI)

A transformation of potential energy surfaces (PES) being represented by multi-mode expansions is introduced, which allows for the calculation of anharmonic vibrational spectra of any isotopologue from a single PES. This simplifies the analysis of infrared spectra due to significant CPU-time savings. An investigation of remaining deviations due to truncations and the so-called multi-level approximation is provided. The importance of vibrational-rotational couplings for small molecules is discussed in detail. In addition, an analysis is proposed, which provides information about the quality of the transformation prior to its execution. Benchmark calculations are provided for a set of small molecules.

Meier, Patrick; Oschetzki, Dominik; Rauhut, Guntram, E-mail: rauhut@theochem.uni-stuttgart.de [Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany)] [Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); Berger, Robert [Clemens-Schöpf Institut für Organische Chemie and Biochemie, Technische Universität Darmstadt, Petersenstrasse 22, 64287 Darmstadt (Germany)] [Clemens-Schöpf Institut für Organische Chemie and Biochemie, Technische Universität Darmstadt, Petersenstrasse 22, 64287 Darmstadt (Germany)

2014-05-14T23:59:59.000Z

247

TRANSPARENT COATINGS FOR SOLAR CELLS RESEARCH  

SciTech Connect (OSTI)

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.

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

2013-04-16T23:59:59.000Z

248

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

SciTech Connect (OSTI)

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.

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

2013-08-31T23:59:59.000Z

249

Instability of Immunoglobulin G (IgG) Monoclonal Antibodies Induced by Redox-Active Metal Ions adn Photo-Irradiation  

E-Print Network [OSTI]

Since the approval of the first monoclonal antibody (mAb) drug in 1986, mAbs have developed into a major class of therapeutic agents due to their unique properties. Compared to traditional small molecule drug products, the actions of the antibodies...

Zhou, Shuxia

2012-08-31T23:59:59.000Z

250

J. Am. Chem. SOC.1987, 109, 4169-4173 4169 The local field experiment is fully applicable to other spin-pairs,  

E-Print Network [OSTI]

in the production of methane from carbon dioxide and hydrogen in methanogenic bacteria.',* Carbon dioxide may.g., methanol) on the basis of the frequencies of these Raman lines. Finally, Raman spectra of polycrystalline be replaced as a substrate in methanogenesis by other small molecules such as methanol, formate, and acetate

Shelnutt, John A.

251

Design and Strategy in Organic Synthesis by Stephen Hanessian, Simon Giroux, and Bradley L.  

E-Print Network [OSTI]

naturally occurring small molecules as starting materials, catalytic asymmetric methods are also included as a corollary whenever relevant. The Selected Papers of William N. Lipscomb Jr. edited by Jianpeng Ma QD22.L57 Professor William N Lipscomb, Jr. Lipscomb is a long-standing icon in the fields of structural chemistry

Heller, Eric

252

Enzyme activity it's all about image Amos Baruch1  

E-Print Network [OSTI]

at the level of changes in bulk RNA messages, protein expression and enzyme activation are often difficult of the relevant substrate­enzyme interactions and the potential for identification of new small-molecule drug on the identification of downstream substrates [2­4]. However, the process of substrate identification can often

Bogyo, Matthew

253

Improving the photostability of bright monomeric orange and red fluorescent proteins  

E-Print Network [OSTI]

Improving the photostability of bright monomeric orange and red fluorescent proteins Nathan C illumination. Although fluorescent proteins typically bleach at a substantially slower rate than many small-molecule dyes, in many cases the lack of sufficient photostability remains an important limiting factor

Tsien, Roger Y.

254

11 December 1998 Z .Chemical Physics Letters 298 1998 4350  

E-Print Network [OSTI]

the .lack of improper symmetry . It is found everywhere -- in small molecules, proteins and full organisms w reaction center consists of two protein units engulfing nine main cofactors: one ferrous ion and two nearly protein. The two proteins have a simi- lar, but not identical, primary sequence which pro- vides different

Mark, Pinsky

255

MICU1 encodes a mitochondrial EF hand protein required for Ca21  

E-Print Network [OSTI]

proteins16­18 . Because we lack specific, cell-permeant small molecules with which to interrogateARTICLES MICU1 encodes a mitochondrial EF hand protein required for Ca21 uptake Fabiana Perocchi1 of mitochondrial calcium uptake have been studied in detail, but the underlying proteins remain elusive. Here we

South Bohemia, University of

256

8092 | Phys. Chem. Chem. Phys., 2014, 16, 8092--8099 This journal is the Owner Societies 2014 Cite this: Phys.Chem.Chem.Phys.,  

E-Print Network [OSTI]

mechanisms in P3HT for organic solar cells Na Sai,*ab Kevin Leung,c Judit Za´dord and Graeme Henkelmana We of the thiophene backbone as a critical step toward disrupting the polymer conjugation. We calculate energy Introduction Organic materials based on polymers and small molecules have clear advantages such as light weight

Henkelman, Graeme

257

Architecture and Selectivity in Aquaporins 2.5: A X-Ray Structure  

E-Print Network [OSTI]

, United States of America Aquaporins are a family of water and small molecule channels found in organisms shown to selectively conduct only water at high rates. We have expressed, purified, crystallized on the molecular mechanisms of specificity between water and glycerol in this family of channels from a single

258

RAPID COMMUNICATIONS IN MASS SPECTROMETRY, VOL. 7, 693-699 (1993) Collisions of C&*and Cii at Fluorinated and  

E-Print Network [OSTI]

energy is relatively high, typically 12-15% for small molecules.' Thus, if the efficiency of energy & Sons, Ltd. (e.g. masses areater than 200u) strike surfaces." The high relative energy transferRAPID COMMUNICATIONS IN MASS SPECTROMETRY, VOL. 7, 693-699 (1993) Collisions of C&*and Cii

Wysocki, Vicki H.

259

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

DOE Patents [OSTI]

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.

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

2014-10-07T23:59:59.000Z

260

Chemically modified carbon, nickel and platinum electrodes. Final report, 1/15/80-8/31/81  

SciTech Connect (OSTI)

Three primary areas of concentration existed during the award period: (1) Catalytic reduction of alkyl halides on iron porphyrin polymer modified electrodes, (2) polyvinyl viologen modified carbon electrodes, and (3) preparation and studies of electrode-bindable heterobismetallic complexes which are potential small molecule catalysts.

None

1981-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


261

M13 Bacteriophage Display Framework That Allows Sortase-Mediated Modification of Surface-Accessible Phage Proteins  

E-Print Network [OSTI]

We exploit bacterial sortases to attach a variety of moieties to the capsid proteins of M13 bacteriophage. We show that pIII, pIX, and pVIII can be functionalized with entities ranging from small molecules (e.g., fluorophores, ...

Hess, Gaelen T.

262

Library versus Library Recognition and Inhibition of the HIV-1 Nef Allelome Allison Olszewski and Gregory A. Weiss*,,  

E-Print Network [OSTI]

Library versus Library Recognition and Inhibition of the HIV-1 Nef Allelome Allison Olszewski resistance. Targeting HIV Nef with small molecules screened against a combinatorial library of Nef variants studies. We asked whether a library versus library approach could simultaneously uncover structure

Weiss, Gregory A.

263

Towards an understanding of light activation processes in titanium oxide based inverted organic solar cells  

E-Print Network [OSTI]

solar cells S. Chambon, E. Destouesse, B. Pavageau, L. Hirsch, and G. Wantz Citation: J. Appl. Phys. 112. Related Articles Power losses in bilayer inverted small molecule organic solar cells Appl. Phys. Lett. 101, 233903 (2012) Thin-film encapsulation of inverted indium-tin-oxide-free polymer solar cells by atomic

Paris-Sud XI, Université de

264

InstitutsVerffentlichungen 2012 1 S. Steinberger, A. Mishra, E. Reinold, H. Mller, C. Uhrich, M. Pfeiffer, P. Buerle, J. Mater. Chem. 2012,  

E-Print Network [OSTI]

Organic Dyes on DyeSensitized Solar Cell Performance". (IF 10.18) 8 M. Mastalerz, H.J. S. Hauswald, R. 2012, 24, 675680: "Interrelation between Crystal Packing and Small Molecule Organic Solar Cell the effect of substrate heating during deposition of DCV4T:C60 blend layers for organic solar cells". (IF 4

Ulm, Universität

265

Biosensors and Bioelectronics 26 (2010) 12971301 Contents lists available at ScienceDirect  

E-Print Network [OSTI]

and Environmental Engineering, University of California, Riverside, CA 92521, USA b Cell, Molecular-free chemiresistive/field-effect tran- sistor biosensors as they provide label-free and high sensitivity detection, sensitive and selective detection of 2,4,6-trinitrotoluene (TNT), a small molecule. The newly developed

Chen, Wilfred

266

Towards a new therapeutic target: Helicobacter pylori Nunilo Cremades1,2  

E-Print Network [OSTI]

1 Towards a new therapeutic target: Helicobacter pylori flavodoxin Nunilo Cremades1,2 , Marta Bueno-Zaragoza (Spain) 3 Operon S.A. Cuarte de Huerva. Zaragoza. Spain #12;2 ABSTRACT Helicobacter pylori, after improvement, may give rise to leads. Keywords: small molecule binding, Helicobacter pylori

Sancho, Javier

267

An integrated pharmacokineticpharmacodynamic model for an Aurora kinase inhibitor  

E-Print Network [OSTI]

An integrated pharmacokinetic­pharmacodynamic model for an Aurora kinase inhibitor Hiroko Kamei of chromosomes prior to cell division at mitosis. Aurora kinases play critical roles in mitotic progression and hence small-molecule inhibitors of Aurora kinases have been developed as a new class of potential anti

Davidson, Fordyce A.

268

Chapter 4. Permeability, Diffusivity, and Solubility of Gas and Solute Through Polymers  

E-Print Network [OSTI]

The diffusion of small molecules into polymers is a function of both the polymer and the diffusant. Factors which influence diffusion include: (1) the molecular size and physical state of the diffusant; (2) the morphology of the polymer; (3) the compatibility or solubility limit of the solute within the polymer matrix; (4) the volatility of the solute; (5) and the surface or interfacial

unknown authors

269

Uranium Cluster Chemistry DOI: 10.1002/anie.200906605  

E-Print Network [OSTI]

Uranium Cluster Chemistry DOI: 10.1002/anie.200906605 Tetranuclear Uranium Clusters by Reductive in the coordination chemistry and small-molecule reactivity of uranium. Among the intriguing reactivity patterns of tetravalent uranium with 3,5-dimethylpyrazolate (Me2PzÃ? ) led to forma- tion of an unprecedented homoleptic

270

REVIEWS Drug Discovery Today Volume 12, Numbers 1/2 January 2007 Drug-target identification in Drosophila  

E-Print Network [OSTI]

the combination of RNAi and small-molecule HTS can lead to effective identification of targets in drug discovery studies over the years has relied on the ease of growing this organism and the powerful genetic tools such as the insulin, epidermal growth factor, transforming growth factor b, Wnt, Hedgehog, JAK/STAT and Notch pathways

Perrimon, Norbert

271

Lead(ii) Detection An Exceptionally Selective Lead(ii)-Regulatory  

E-Print Network [OSTI]

-spore- forming bacillus that flourishes in millimolar concentrations of toxic heavy metals.[12] It is the only that responds to lead(ii) ions with a high selectivity over other heavy metal ions. This has not been achieved developed for the detection of other small molecules, but with limited success for heavy metal ions

He, Chuan

272

Adsorption of H2O, CO2 and Xe on Soft Surfaces Ori Stein and Micha Asscher*  

E-Print Network [OSTI]

Chemistry and the Farkas Center for Light-Induced Processes, The Hebrew UniVersity of Jerusalem, Israel studies from multilayer coverage grating of Xe on ODT-SAM have demonstrated that sublimation of the chemistry of these small molecules with biologically relevant surfaces such as membranes. In addition

Asscher, Micha

273

Heat Shock Response Modulators as Therapeutic  

E-Print Network [OSTI]

Heat Shock Response Modulators as Therapeutic Tools for Diseases of Protein Conformation* Published. This review addresses the regulation of molecular chaperones and components of protein homeostasis by heat understanding of pharmacologically active small molecule regu- lators of the heat shock response

Morimoto, Richard

274

Journal of Molecular Graphics and Modelling 29 (2010) 443449 Contents lists available at ScienceDirect  

E-Print Network [OSTI]

Journal of Molecular Graphics and Modelling 29 (2010) 443­449 Contents lists available at ScienceDirect Journal of Molecular Graphics and Modelling journal homepage: www.elsevier.com/locate/JMGM Complementing- nition and binding of small molecules to proteins because of the sensitivity of the van der Waals energy

Caflisch, Amedeo

275

9,10-Anthraquinone hinders b-aggregation: How does a small  

E-Print Network [OSTI]

9,10-Anthraquinone hinders b-aggregation: How does a small molecule interfere with Ab of two relatively similar tricyclic, planar compounds, that is, 9, 10-anthraquinone (AQ) and anthracene; implicit solvent; Alzheimer's disease; 9,10-anthraquinone; amyloid; aggregation inhibition Introduction

Caflisch, Amedeo

276

Research Highlights Biocatalysis and Biosynthesis (BB)  

E-Print Network [OSTI]

& S. cerevisiae Downstream Processing · Recovery and purification of proteins & small molecules GMP: Fermentation/Cell Growth · Cultivation of bacteria, yeast & algae · Process development & optimization · Pilot-scale-flow centrifuges ·microfluidizer, high-pressure homogenizer, & French press ·bench- to pilot-scale ultra

Minnesota, University of

277

Kanan, Liu et al. Supplementary Information page 1 "Reaction Discovery Enabled by DNA-Templated Synthesis and  

E-Print Network [OSTI]

. For purification and characterization of small-molecule products arising from non-DNA- templated reactions.075% of expected masses. All H2O used in the manipulations below was obtained from a Milli-Q purification system with a Varian Pursuit C18 1.0 gram-scale preparative reverse-phase column. Proton magnetic resonance (1 H

Liu, David R.

278

Chromatography 50 Chem 355 Jasperse Chromatography  

E-Print Network [OSTI]

technique for the separation and purification of both solids and liquids on relatively small scale (ideally quantities of material (as little as 10-9 g). This is one of the four major purification techniques surface binds polar organics · Biochemistry o Size exclusion: surface pores can fit small molecules

Jasperse, Craig P.

279

Research Highlights Biocatalysis and Biotechnology (BB)  

E-Print Network [OSTI]

. cerevisiae Downstream Processing · Recovery and purification of proteins & small molecules GMP Capabilities biofuels?) >60 g/L titer Patents filed Ready for Scale up Kechun Zhang #12;U of Minnesota Biotechnology · Cultivation of bacteria, yeast & algae · Process development & optimization · Pilot-scale production

Minnesota, University of

280

Subscriber access provided by HARVARD UNIV Journal of Proteome Research is published by the American Chemical Society.  

E-Print Network [OSTI]

affinity purification approaches have shown to be well-suited for large-scale screens and have been applied to significantly increase its utility as a toolbox to screen for novel interactors of proteins or small molecules or nuclear pore complexes. Recent large-scale interaction mapping efforts are beginning to provide insight

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


281

alkyl carbonate solution: Topics by E-print Network  

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

R. 13 Solution-processed single walled carbon nanotube electrodes for organic thin-film transistors Physics Websites Summary: t Airbrushed single walled carbon nanotube...

282

Polarized X-Rays Reveal Molecular Alignment in Printed Electronics  

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

made possible by the development of solution-processable organic materials with optoelectronic properties. Organic light-emitting diodes (OLEDs) are already being produced...

283

arsenide solar cells: Topics by E-print Network  

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

Pankaj J Edla; Dr. Bhupendra Gupta 92 Fully Solution-Processed Copper Chalcopyrite Thin Film Solar Cells: Materials Chemistry, Processing, and Device Physics University of...

284

arsenide solar cell: Topics by E-print Network  

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

Pankaj J Edla; Dr. Bhupendra Gupta 92 Fully Solution-Processed Copper Chalcopyrite Thin Film Solar Cells: Materials Chemistry, Processing, and Device Physics University of...

285

alloy solar cells: Topics by E-print Network  

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

Pankaj J Edla; Dr. Bhupendra Gupta 91 Fully Solution-Processed Copper Chalcopyrite Thin Film Solar Cells: Materials Chemistry, Processing, and Device Physics University of...

286

Method of fabricating an optoelectronic device having a bulk heterojunction  

DOE Patents [OSTI]

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.

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

2008-10-14T23:59:59.000Z

287

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

SciTech Connect (OSTI)

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.

Andrews, Lester

2014-10-17T23:59:59.000Z

288

Three Hydrogen Bond Donor Catalysts: Oxyanion Hole Mimics and Transition State Analogues  

SciTech Connect (OSTI)

Enzymes and their mimics use hydrogen bonds to catalyze chemical transformations. Small molecule transition state analogs of oxyanion holes are characterized by gas phase IR and photoelectron spectroscopy and their binding constants in acetonitrile. As a result, a new class of hydrogen bond catalysts is proposed (OH donors that can contribute three hydrogen bonds to a single functional group) and demonstrated in a Friedel-Crafts reaction.

Beletskiy, Evgeny V.; Schmidt, Jacob C.; Wang, Xue B.; Kass, Steven R.

2012-11-14T23:59:59.000Z

289

Gadolinium speciation with Tetradentate, N-donor extractants for minor actinide/lanthanide separation: an XRD, mass spectrometry and EPR study  

SciTech Connect (OSTI)

The hydrophobic organic molecules CyMe{sub 4}-BTPhen (1) and CyMe{sub 4}-BTBP (2) have been developed and tuned over many years to be able to separate the trivalent actinides from the trivalent lanthanides (Ln) selectively in bi-phasic solvent extraction processes for the separation of the long-lived radio-toxic minor actinides from spent nuclear fuel. The ability of these N-donor ligands to perform this separation is poorly understood, as is their speciation with the metal ions when extracted into the organic phase. Our previous work has shown Ln{sup 3+} speciation to be largely 1:2 Ln:L in nature with another small molecule, either water or nitrate, occupying a cavity between the tetradentate bound N-donor ligands. The identity of the small molecule changes across the lanthanide series, and here we continue investigations into this speciation. Complexes of these N-donor ligands with Gd{sup 3+} have been synthesised and characterised by X-ray crystallography, mass spectrometry and EPR spectroscopy. We show that the N-donor ligands have no effect on the electronic configuration of Gd{sup 3+} and that the lanthanide contraction with the steric rigidity of the N-donor ligand appears to determine the size of the cavity between the coordinated ligands. This in turn appears to control the identity of the small molecule on the ninth site in the 1:2 Gd:L species. (authors)

Whittaker, D.M. [School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL (United Kingdom); Sharrad, C.A. [School of Chemical Engineering and Analytical Science, The University of Manchester, Oxford Road, Manchester M13 9PL (United Kingdom); Research Centre for Radwaste and Decommissioning, Dalton Nuclear Institute, The University of Manchester, Oxford Road, Manchester M13 9PL (United Kingdom); Sproules, S. [Photon Science Institute, The University of Manchester, Oxford Road, Manchester M13 9PL (United Kingdom); WestCHEM, School of Chemistry, University of Glasgow, Glasgow G12 8QQ (United Kingdom)

2013-07-01T23:59:59.000Z

290

Adaptive Liquid Crystal Windows  

SciTech Connect (OSTI)

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 world’s 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 AlphaMicron’s 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 AMI’s 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.

Taheri, Bahman; Bodnar, Volodymyr

2011-12-31T23:59:59.000Z

291

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

SciTech Connect (OSTI)

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 ?m), 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.

Nalwa, Kanwar

2012-11-03T23:59:59.000Z

292

Thin Film Packaging Solutions for High Efficiency OLED Lighting Products  

SciTech Connect (OSTI)

The objective of the 'Thin Film Packaging Solutions for High Efficiency OLED Lighting Products' project is to demonstrate thin film packaging solutions based on SiC hermetic coatings that, when applied to glass and plastic substrates, support OLED lighting devices by providing longer life with greater efficiency at lower cost than is currently available. Phase I Objective: Demonstrate thin film encapsulated working phosphorescent OLED devices on optical glass with lifetime of 1,000 hour life, CRI greater than 75, and 15 lm/W. Phase II Objective: Demonstrate thin film encapsulated working phosphorescent OLED devices on plastic or glass composite with 25 lm/W, 5,000 hours life, and CRI greater than 80. Phase III Objective: Demonstrate 2 x 2 ft{sup 2} thin film encapsulated working phosphorescent OLED with 40 lm/W, 10,000 hour life, and CRI greater than 85. This report details the efforts of Phase III (Budget Period Three), a fourteen month collaborative effort that focused on optimization of high-efficiency phosphorescent OLED devices and thin-film encapsulation of said devices. The report further details the conclusions and recommendations of the project team that have foundation in all three budget periods for the program. During the conduct of the Thin Film Packaging Solutions for High Efficiency OLED Lighting Products program, including budget period three, the project team completed and delivered the following achievements: (1) a three-year marketing effort that characterized the near-term and longer-term OLED market, identified customer and consumer lighting needs, and suggested prototype product concepts and niche OLED applications lighting that will give rise to broader market acceptance as a source for wide area illumination and energy conservation; (2) a thin film encapsulation technology with a lifetime of nearly 15,000 hours, tested by calcium coupons, while stored at 16 C and 40% relative humidity ('RH'). This encapsulation technology was characterized as having less than 10% change in transmission during the 15,000 hour test period; (3) demonstrated thin film encapsulation of a phosphorescent OLED device with 1,500 hours of lifetime at 60 C and 80% RH; (4) demonstrated that a thin film laminate encapsulation, in addition to the direct thin film deposition process, of a polymer OLED device was another feasible packaging strategy for OLED lighting. The thin film laminate strategy was developed to mitigate defects, demonstrate roll-to-roll process capability for high volume throughput (reduce costs) and to support a potential commercial pathway that is less dependent upon integrated manufacturing since the laminate could be sold as a rolled good; (5) demonstrated that low cost 'blue' glass substrates could be coated with a siloxane barrier layer for planarization and ion-protection and used in the fabrication of a polymer OLED lighting device. This study further demonstrated that the substrate cost has potential for huge cost reductions from the white borosilicate glass substrate currently used by the OLED lighting industry; (6) delivered four-square feet of white phosphorescent OLED technology, including novel high efficiency devices with 82 CRI, greater than 50 lm/W efficiency, and more than 1,000 hours lifetime in a product concept model shelf; (7) presented and or published more than twenty internal studies (for private use), three external presentations (OLED workshop-for public use), and five technology-related external presentations (industry conferences-for public use); and (8) issued five patent applications, which are in various maturity stages at time of publication. Delivery of thin film encapsulated white phosphorescent OLED lighting technology remains a challenging technical achievement, and it seems that commercial availability of thin, bright, white OLED light that meets market requirements will continue to require research and development effort. However, there will be glass encapsulated white OLED lighting products commercialized in niche markets during the 2008 calendar year. This commercializ

None

2008-06-30T23:59:59.000Z

293

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

SciTech Connect (OSTI)

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.

Not Available

2015-01-01T23:59:59.000Z

294

Bright Light-Emitting Diodes based on Organometal Halide Perovskite  

E-Print Network [OSTI]

this class of materials to be excellent semiconductors for optoelectronic devices.1-7 Their primary advantages lie in the fact that they can be easily solution processed, require no high temperature heating, and they possess an optical bandgap which...

Tan, Zhi-Kuang; Moghaddam, Reza Saberi; Lai, May Ling; Docampo, Pablo; Higler, Ruben; Deschler, Felix; Price, Michael; Sadhanala, Aditya; Pazos, Luis M.; Credgington, Dan; Hanusch, Fabian; Bein, Thomas; Snaith, Henry J.; Friend, Richard H.

2014-08-03T23:59:59.000Z

295

Preparation of Single Phase Films of CH3NH3Pb(I1-xBrx)3 with Sharp Optical Band Edges  

E-Print Network [OSTI]

cells of these materials with crystalline silicon devices. SECTION: Energy Conversion and Storage; Energy and Charge Transport Solution processable optoelectronic devices offer cost-effective, large-scale manufacturing capability. Hybrid organic...

Sadhanala, Aditya; Deschler, Felix; Thomas, Tudor H; Dutton, Siân E.; Goedel, Karl C.; Hanusch, Fabian C.; Lai, May L.; Steiner, Ullrich; Bein, Thomas; Docampo, Pablo; Cahen, David; Friend, Richard H.

2014-07-09T23:59:59.000Z

296

The renaissance of hybrid solar cells: progresses, challenges, and perspectives  

E-Print Network [OSTI]

Solution-processed hybrid solar cells, a blend of conjugated polymers and semiconducting nanocrystals, are a promising candidate for next-generation energy-conversion devices. The renaissance of this field in recent years has yielded a much deeper...

Feng, Gao; Ren, Shenqiang; Jianpu, Wang

2013-06-12T23:59:59.000Z

297

Nanostructured architectures for colloidal quantum dot solar cells  

E-Print Network [OSTI]

This thesis introduces a novel ordered bulk heterojunction architecture for colloidal quantum dot (QD) solar cells. Quantum dots are solution-processed nanocrystals whose tunable bandgap energies make them a promising ...

Jean, Joel, S.M. Massachusetts Institute of Technology

2013-01-01T23:59:59.000Z

298

Colloidal cluster phases and solar cells   

E-Print Network [OSTI]

The arrangement of soft materials through solution processing techniques is a topic of profound importance for next generation solar cells; the resulting morphology has a major influence on construction, performance and ...

Mailer, Alastair George

2012-11-28T23:59:59.000Z

299

Core-Shell Nanopillar Array Solar Cells using Cadmium Sulfide Coating on Indium Phosphide Nanopillars  

E-Print Network [OSTI]

Yang, “Solution-processed core-shell nanowires for efficientYong, “Fabrication of ZnO/CdS core/shell nanowire arrays fornew fabrication method for core-shell nanopillar array solar

Tu, Bor-An Clayton

2013-01-01T23:59:59.000Z

300

Nanocrystal Photovoltaics: The Case of Cu2S-CdS  

E-Print Network [OSTI]

in a low-cost solution-processed photovoltaic device. Thecost and conversion efficiency in favorable directions. The photovoltaiccost. This work provides a proof-of-concept for a next-generation photovoltaic

Rivest, Jessica Louis Baker

2011-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


301

Kinetic data base for combustion modeling  

SciTech Connect (OSTI)

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.

Tsang, W.; Herron, J.T. [National Institute of Standards and Technology, Gaithersburg, MD (United States)

1993-12-01T23:59:59.000Z

302

Spectroscopic and dynamical studies of highly energized small polyatomic molecules  

SciTech Connect (OSTI)

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.

Field, R.W.; Silbey, R.J. [Massachusetts Institute of Technology, Cambridge (United States)

1993-12-01T23:59:59.000Z

303

Bioinformatics strategies for lipidomics analysis: characterization of obesity related hepatic steatosis  

E-Print Network [OSTI]

. The data was collected over the mass range of m/z 300–1200 with a scan dura- tion of 0.2 sec. The source temperature was set at 120°C and nitrogen was used as desolvation gas (800 L/h) at 250°C. The voltages of the sampling cone and capillary were 39 V... ]. They are broadly defined as hydrophobic or amphipathic small molecules that may originate entirely or in part by carban- ion based condensation of thioesters, and/or by carboca- tion based condensation of isoprene units [2]. Lipids also contribute to common...

Yetukuri, Laxman; Katajamaa, Mikko; Medina-Gomez, Gema; Seppanen-Laakso, Tuulikki; Vidal-Puig, Antonio; Oresic, Matej

2007-02-15T23:59:59.000Z

304

X-ray structures of checkpoint kinase 2 in complex with inhibitors that target its gatekeeper-dependent hydrophobic pocket  

SciTech Connect (OSTI)

The serine/threonine checkpoint kinase 2 (Chk2) is an attractive molecular target for the development of small molecule inhibitors to treat cancer. Here, we report the rational design of Chk2 inhibitors that target the gatekeeper-dependent hydrophobic pocket located behind the adenine-binding region of the ATP-binding site. These compounds exhibit IC{sub 50} values in the low nanomolar range and are highly selective for Chk2 over Chk1. X-ray crystallography was used to determine the structures of the inhibitors in complex with the catalytic kinase domain of Chk2 to verify their modes of binding.

Lountos, George T.; Jobson, Andrew G.; Tropea, Joseph E.; Self, Christopher R.; Zhang, Guangtao; Pommier, Yves; Shoemaker, Robert H.; Waugh, David S. (Provid); (NIH); (SAIC); (NCI)

2012-09-17T23:59:59.000Z

305

Multiscale Modeling with Carbon Nanotubes  

SciTech Connect (OSTI)

Technologically important nanomaterials come in all shapes and sizes. They can range from small molecules to complex composites and mixtures. Depending upon the spatial dimensions of the system and properties under investigation computer modeling of such materials can range from equilibrium and nonequilibrium Quantum Mechanics, to force-field-based Molecular Mechanics and kinetic Monte Carlo, to Mesoscale simulation of evolving morphology, to Finite-Element computation of physical properties. This brief review illustrates some of the above modeling techniques through a number of recent applications with carbon nanotubes: nano electromechanical sensors (NEMS), chemical sensors, metal-nanotube contacts, and polymer-nanotube composites.

Maiti, A

2006-02-21T23:59:59.000Z

306

Method and apparatus for combinatorial chemistry  

DOE Patents [OSTI]

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.

Foote, Robert S.

2007-02-20T23:59:59.000Z

307

VUV studies of molecular photofragmentation dynamics  

SciTech Connect (OSTI)

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.

White, M.G. [Brookhaven National Laboratory, Upton, NY (United States)

1993-12-01T23:59:59.000Z

308

TFB:TPDSi2 interfacial layer usable in organic photovoltaic cells  

DOE Patents [OSTI]

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.

Marks, Iobin J. (Evanston, IL); Hains, Alexander W. (Evanston, IL)

2011-02-15T23:59:59.000Z

309

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

SciTech Connect (OSTI)

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.

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

2013-04-03T23:59:59.000Z

310

Experimental Verification of the Chemical Sensitivity of Two-Site Double Core-Hole States Formed by an X-ray FEL  

E-Print Network [OSTI]

We have performed X-ray two-photon photoelectron spectroscopy (XTPPS) using the Linac Coherent Light Source (LCLS) X-ray free-electron laser (FEL) in order to study double core-hole (DCH) states of CO2, N2O and N2. The experiment verifies the theory behind the chemical sensitivity of two-site (ts) DCH states by comparing a set of small molecules with respect to the energy shift of the tsDCH state and by extracting the relevant parameters from this shift.

Salen, P; Schmidt, H T; Thomas, R D; Larsson, M; Feifel, R; Piancastelli, M N; Fang, L; Murphy, B; Osipov, T; Berrah, N; Kukk, E; Ueda, K; Bozek, J D; Bostedt, C; Wada, S; Richter, R; Feyer, V; Prince, K C

2012-01-01T23:59:59.000Z

311

Method and apparatus for combinatorial chemistry  

DOE Patents [OSTI]

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.

Foote, Robert S. (Oak Ridge, TN)

2012-06-05T23:59:59.000Z

312

Method of fabricating an optoelectronic device having a bulk heterojunction  

DOE Patents [OSTI]

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.

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

2008-09-02T23:59:59.000Z

313

Structural basis of substrate discrimination and integrin binding by autotaxin  

SciTech Connect (OSTI)

Autotaxin (ATX, also known as ectonucleotide pyrophosphatase/phosphodiesterase-2, ENPP2) is a secreted lysophospholipase D that generates the lipid mediator lysophosphatidic acid (LPA), a mitogen and chemoattractant for many cell types. ATX-LPA signaling is involved in various pathologies including tumor progression and inflammation. However, the molecular basis of substrate recognition and catalysis by ATX and the mechanism by which it interacts with target cells are unclear. Here, we present the crystal structure of ATX, alone and in complex with a small-molecule inhibitor. We have identified a hydrophobic lipid-binding pocket and mapped key residues for catalysis and selection between nucleotide and phospholipid substrates. We have shown that ATX interacts with cell-surface integrins through its N-terminal somatomedin B-like domains, using an atypical mechanism. Our results define determinants of substrate discrimination by the ENPP family, suggest how ATX promotes localized LPA signaling and suggest new approaches for targeting ATX with small-molecule therapeutic agents.

Hausmann, Jens; Kamtekar, Satwik; Christodoulou, Evangelos; Day, Jacqueline E.; Wu, Tao; Fulkerson, Zachary; Albers, Harald M.H.G.; van Meeteren, Laurens A.; Houben, Anna J.S.; van Zeijl, Leonie; Jansen, Silvia; Andries, Maria; Hall, Troii; Pegg, Lyle E.; Benson, Timothy E.; Kasiem, Mobien; Harlos, Karl; Vander Kooi, Craig W.; Smyth, Susan S.; Ovaa, Huib; Bollen, Mathieu; Morris, Andrew J.; Moolenaar, Wouter H.; Perrakis, Anastassis (Pfizer); (Leuven); (Oxford); (NCI-Netherlands); (Kentucky)

2013-09-25T23:59:59.000Z

314

Structure of the Brachydanio Rerio Polo-Like Kinase 1 (Plk1) Catalytic Domain in Complex With An Extended Inhibitor Targeting the Adaptive Pocket of the Enzyme  

SciTech Connect (OSTI)

Polo-like kinase 1 (Plk1) is a member of the Polo-like kinase family of serine/threonine kinases involved in the regulation of cell-cycle progression and cytokinesis and is an attractive target for the development of anticancer therapeutics. The catalytic domain of this enzyme shares significant primary amino-acid homology and structural similarity with another mitotic kinase, Aurora A. While screening an Aurora A library of ATP-competitive compounds, a urea-containing inhibitor with low affinity for mouse Aurora A but with submicromolar potency for human and zebrafish Plk1 (hPlk1 and zPlk1, respectively) was identified. A crystal structure of the zebrafish Plk1 kinase domain-inhibitor complex reveals that the small molecule occupies the purine pocket and extends past the catalytic lysine into the adaptive region of the active site. Analysis of the structures of this protein-inhibitor complex and of similar small molecules cocrystallized with other kinases facilitates understanding of the specificity of the inhibitor for Plk1 and documents for the first time that Plk1 can accommodate extended ATP-competitive compounds that project toward the adaptive pocket and help the enzyme order its activation segment.

Elling, R.A.; Fucini, R.V.; Hanan, E.J.; Barr, K.J.; Zhu, J.; Paulvannan, K.; Yang, W.; Romanowski, M.J.

2009-05-18T23:59:59.000Z

315

A scaling algorithm for polynomial constraint satisfaction problems  

E-Print Network [OSTI]

Mar 17, 2008 ... for partial pivoting, thereby speeding up the solution process. ... applications in semiconductor device and circuit simulations ..... rounds to the nearest integers as in Matlab, i.e., rounding in case of .... from the paper Meintjes & Morgan [13] a chemical combustion ..... //www.inma.ucl.ac.be/publi/258602.pdf.

2008-03-19T23:59:59.000Z

316

Subscriber access provided by STANFORD UNIV GREEN LIBR Nano Letters is published by the American Chemical Society. 1155 Sixteenth Street  

E-Print Network [OSTI]

conductive electrodes are important components of thin-film solar cells, light-emitting diodes, and many-to-roll processed solar cells and large- area organic light-emitting diodes (LEDs) for lighting applications.1 When Chemical Society. 1155 Sixteenth Street N.W., Washington, DC 20036 Letter Solution-Processed Metal Nanowire

Cui, Yi

317

Copyright 2011 American Chemical Society 1155 Sixteenth Street N.W., Washington, DC 20036  

E-Print Network [OSTI]

Copyright © 2011 American Chemical Society 1155 Sixteenth Street N.W., Washington, DC 20036 For Selected: Application of Highly Ordered TiO2 Nanotube Arrays in Flexible Dye-Sensitized Solar Cells Daibin Light-Emitting Diodes on Solution-Processed Graphene Transparent Electrodes Junbo Wu, Mukul Agrawal, H

Aksay, Ilhan A.

318

Water soluble pentacene Chandrani Pramanik,a  

E-Print Network [OSTI]

and lower HOMO­LUMO gaps potentially allow for the fabrication of low cost, robust thin lm devices11­15 using solution based processing methods such as spin coating, blade coating, spray coating, ink-jet printing, etc. However, solution processed thin-lm devices typically require a multi-layer construction

Müller, Peter

319

www.afm-journal.de 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim 4295  

E-Print Network [OSTI]

bot- tleneck by creating an interpenetrating network of donor and acceptor materials, has proven heterojunctions (BHJ) from solution processed polymer-fullerene mixtures,[3,4] which reduces the exciton diffusion heterojunction cells. Bulk heterojunctions exhibit large-scale phase sepa- ration forming a bicontinuous network

Schreiber, Frank

320

Dippy – a simplified interface for advanced mixed-integer ...  

E-Print Network [OSTI]

model components such as variables and constraints between the mathematical modelling ... Studio enables Operations Research practitioners to express complicated mixed- .... The cut generation and heuristic callback functions mentioned previously can ..... which may be able to speed up the overall solution process.

2012-01-26T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


321

Proceedings of The Canadian Society for Mechanical Engineering Forum 2010 CSME FORUM 2010  

E-Print Network [OSTI]

, more geographically Distributed Generation (DG) units such as Combined Heat & Power (CHP), solar, Wind to reconstitute a statistically accurate simulation. The solution process, called Finite Element Probabilistic, gas, hydro, wind, solar and ocean). Grid transmission networks span intercity (sparse rural) areas

Victoria, University of

322

Broadband solar absorption enhancement via periodic  

E-Print Network [OSTI]

Province, 230009, P. R. China. Solution processed colloidal quantum dot (CQD) solar cells have greatBroadband solar absorption enhancement via periodic nanostructuring of electrodes Michael M. Adachi demonstrate a bottom- illuminated periodic nanostructured CQD solar cell that enhances broadband absorption

323

International Journal of Control Vol. 81, No. 8, August 2008, 12101220  

E-Print Network [OSTI]

-feedback control for a class of uncertain stochastic non-linear systems with time delays Shu-Jun Liuab , Shuzhi Sam, we investigate the adaptive output-feedback stabilisation for a class of stochastic non and uniqueness of the solution process for stochastic non-linear systems with time delays, and introduce a new

Ge, Shuzhi Sam

324

fur Mathematik in den Naturwissenschaften  

E-Print Network [OSTI]

and the nonlinear Hartree and (nonlocal) exchange operators at all steps of the iterative process. We apply the self and related operators arising in the discretisation and solution process 1 #12;posed in a multivariate calculations are based on the Galerkin approximation in the problem-dependent Gaussian-type orbitals (GTO) ba

325

Organic Photovoltaics Philip Schulz  

E-Print Network [OSTI]

Field Effect Transistors Organic Light Emitting Diodes Organic Solar Cells .OFET, OTFT .RF-ID tag 1977 ­ Conductivity in polymers 1986 ­ First heterojunction OPV 1987 ­ First organic light emitting diode (OLED) 1993 ­ First OPV from solution processing 2001 ­ First certified organic solar cell with 2

Firestone, Jeremy

326

Ambient-Processed Colloidal Quantum Dot Solar Cells via Individual Pre-Encapsulation of Nanoparticles  

E-Print Network [OSTI]

Ambient-Processed Colloidal Quantum Dot Solar Cells via Individual Pre-Encapsulation, 2010; E-mail: ted.sargent@utoronto.ca Solution-processed solar cells employing colloidal quantum dots-junction and tandem solar cells both rely on IR-band-gap semiconductors, there has been much recent emphasis

327

pubs.acs.org/cm Published on Web 08/26/2009 r 2009 American Chemical Society 4090 Chem. Mater. 2009, 21, 40904092  

E-Print Network [OSTI]

, 21, 4090­4092 DOI:10.1021/cm9016134 Solar Cells from a Solution Processable Pentacene with Improved-oxidation of the pentacene donor.16 This situation is exacerbated by the fact that nearly all organic solar cells necessi- tate complex structures, low work function cathodes, and/or extensive encapsulation to achieve peak per

Hone, James

328

Efficient light harvesting in multiple-device stacked structure for polymer solar cells  

E-Print Network [OSTI]

high efficiency in these polymer PV devices, it is important that the solar radiation is absorbed is solution processed, spincoating multiple layers in tandem can result in significant damage to the bottom on the optical and electrical properties is utilized in our multiple- device stacked structure. The most

329

LI ET AL. VOL. 8 ' NO. 7 ' 67976804 ' 2014 www.acsnano.org  

E-Print Network [OSTI]

be deposited through a facile solution process, providing avenues for fabricating low-cost solar cells light absorber ma- terials with low cost such as dyes,1 conju- gated polymers,2 and quantum dots,3 which- cies reaching 8%.11,12 This points the way toward a simpler fabrication process that does not involve

Xiong, Qihua

330

Biomedical devices from ultraviolet February 24, 2012  

E-Print Network [OSTI]

- 1 - Biomedical devices from ultraviolet LEDs February 24, 2012 LEDs produce light, reported in the online Nature Communications, is a step toward biomedical devices with active components on solution-processed inorganic nanocrystals have promise for use in environmental and biomedical diagnostics

331

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

SciTech Connect (OSTI)

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.

Korzeniewski, Carol

2014-01-20T23:59:59.000Z

332

Solvent Immersion Imprint Lithography  

SciTech Connect (OSTI)

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.

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

2014-06-21T23:59:59.000Z

333

Computational methods for molecular docking  

SciTech Connect (OSTI)

This tutorial was one of eight tutorials selected to be presented at the Third International Conference on Intelligent Systems for Molecular Biology which was held in the United Kingdom from July 16 to 19, 1995. Recently, it has been demonstrated that the knowledge of the three-dimensional structure of the protein can be used to derive new protein ligands with improved binding properties. This tutorial focuses on the following questions: What is its binding affinity toward a particular receptor? What are putative conformations of a ligand at the binding site? What are the similarities of different ligands in terms of their recognition capabilities? Where and in which orientation will a ligand bind to the active site? How is a new putative protein ligand selected? An overview is presented of the algorithms which are presently used to handle and predict protein-ligand interactions and to dock small molecule ligands into proteins.

Klebe, G. [BASF AG, Ludwigshafen (Germany); Lengauer, T.

1995-12-31T23:59:59.000Z

334

Magnetic fields and density functional theory  

SciTech Connect (OSTI)

A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules.

Salsbury Jr., Freddie

1999-02-01T23:59:59.000Z

335

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

SciTech Connect (OSTI)

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.

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)

2014-11-01T23:59:59.000Z

336

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

DOE Patents [OSTI]

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.

Yang, Fan (Piscataway, NJ); Forrest, Stephen R. (Ann Arbor, MI)

2011-06-07T23:59:59.000Z

337

Multi-channel medical imaging system  

DOE Patents [OSTI]

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.

Frangioni, John V

2013-12-31T23:59:59.000Z

338

Polydispersity analysis of Taylor dispersion data: the cumulant method  

E-Print Network [OSTI]

Taylor dispersion analysis is an increasingly popular characterization method that measures the diffusion coefficient, and hence the hydrodynamic radius, of (bio)polymers, nanoparticles or even small molecules. In this work, we describe an extension to current data analysis schemes that allows size polydispersity to be quantified for an arbitrary sample, thereby significantly enhancing the potentiality of Taylor dispersion analysis. The method is based on a cumulant development similar to that used for the analysis of dynamic light scattering data. Specific challenges posed by the cumulant analysis of Taylor dispersion data are discussed, and practical ways to address them are proposed. We successfully test this new method by analyzing both simulated and experimental data for solutions of moderately polydisperse polymers and polymer mixtures.

Luca Cipelletti; Jean-Philippe Biron; Michel Martin; Hervé Cottet

2014-08-26T23:59:59.000Z

339

Singlet-Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory  

SciTech Connect (OSTI)

Open-shell singlet diradicals are difficult to model accurately within conventional Kohn?Sham (KS) density-functional theory (DFT). These methods are hampered by spin contamination because the KS determinant wave function is neither a pure spin state nor an eigenfunction of the S2 operator. Here we present a theoretical foray for using single-reference closed-shell ground states to describe diradicals by fractional-spin DFT (FS-DFT). This approach allows direct, self-consistent calculation of electronic properties using the electron density corresponding to the proper spin eigenfunction. The resulting FS-DFT approach is benchmarked against diradical singlet?triplet gaps for atoms and small molecules. We have also applied FS-DFT to the singlet?triplet gaps of hydrocarbon polyacenes.

Ess, Daniel H.; Johnson, E R; Hu, Xiangqian; Yang, W T

2011-01-01T23:59:59.000Z

340

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

DOE Patents [OSTI]

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.

Frechet, Jean M. J. (Oakland, CA); Standley, Stephany M. (Evanston, IL); Jain, Rachna (Milpitas, CA); Lee, Cameron C. (Cambridge, MA)

2012-03-20T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


341

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

SciTech Connect (OSTI)

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.

Olson, D.

2013-01-01T23:59:59.000Z

342

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

SciTech Connect (OSTI)

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.

Abu-Omar, Mahdi M.

2012-12-08T23:59:59.000Z

343

Examination of the fundamental relation between ionic transport and segmental relaxation in polymer electrolytes  

SciTech Connect (OSTI)

Replacing traditional liquid electrolytes by polymers will significantly improve electrical energy storage technologies. Despite significant advantages for applications in electrochemical devices, the use of solid polymer electrolytes is strongly limited by their poor ionic conductivity. The classical theory predicts that the ionic transport is dictated by the segmental motion of the polymer matrix. As a result, the low mobility of polymer segments is often regarded as the limiting factor for development of polymers with sufficiently high ionic conductivity. Here, we show that the ionic conductivity in many polymers can be strongly decoupled from their segmental dynamics, in terms of both temperature dependence and relative transport rate. Based on this principle, we developed several polymers with superionic conductivity. The observed fast ion transport suggests a fundamental difference between the ionic transport mechanisms in polymers and small molecules and provides a new paradigm for design of highly conductive polymer electrolytes.

Wang, Yangyang [ORNL; Fan, Fei [ORNL; Agapov, Alexander L [ORNL; Saito, Tomonori [ORNL; Yang, Jun [ORNL; Yu, Xiang [ORNL; Hong, Kunlun [ORNL; Mays, Jimmy [University of Tennessee, Knoxville (UTK); Sokolov, Alexei P [ORNL

2014-01-01T23:59:59.000Z

344

Crystallographic Analysis of Murine Constitutive Androstane Receptor Ligand-Binding Domain Complexed with 5[alpha]-androst-16-en-3[alpha]-ol  

SciTech Connect (OSTI)

The constitutive androstane receptor (CAR) is a member of the nuclear receptor superfamily. In contrast to classical nuclear receptors, which possess small-molecule ligand-inducible activity, CAR exhibits constitutive transcriptional activity in the apparent absence of ligand. CAR is among the most important transcription factors; it coordinately regulates the expression of microsomal cytochrome P450 genes and other drug-metabolizing enzymes. The murine CAR ligand-binding domain (LBD) was coexpressed with the steroid receptor coactivator protein (SRC-1) receptor-interacting domain (RID) in Escherichia coli. The mCAR LBD subunit was purified away from SRC-1 by affinity, anion-exchange and size-exclusion chromatography, crystallized with androstenol and the structure of the complex determined by molecular replacement.

Vincent, J.; Shan, L.; Fan, M.; Brunzelle, J.S.; Forman, B.M.; Fernandez, E.J. (Tennessee-K); (NWU); (CHNMC)

2010-03-08T23:59:59.000Z

345

White organic light-emitting diodes: Status and perspective  

E-Print Network [OSTI]

White organic light-emitting diodes (OLEDs) are ultra-thin, large-area light sources made from organic semiconductor materials. Over the last decades, much research has been spent on finding the suitable materials to realize highly efficient monochrome and white OLEDs. With their high efficiency, color-tunability, and color-quality, white OLEDs are emerging to become one of the next generation light sources. In this review, we discuss the physics of a variety of device concepts that are introduced to realize white OLEDs based on both polymer and small molecule organic materi als. Owing to the fact that about 80 % of the internally generated photons are trapped within the thin-film layer structure, we put a second focus on reviewing promising concepts for improved light outcoupling.

Reineke, Sebastian; Lüssem, Björn; Leo, Karl

2013-01-01T23:59:59.000Z

346

Calmodulin Kinase Pathway Mediates the K ?-Induced Increase in Gap Junctional Communication between Mouse Spinal Cord  

E-Print Network [OSTI]

Astrocytes are coupled to one another by gap junction channels that allow the diffusion of ions and small molecules throughout the interconnected syncytium. In astrocytes, gap junctions are believed to participate in spatial buffering removing the focal excess of potassium resultant from intense neuronal activity by current loops through the syncytium and are also implicated in the propagation of astrocytic calcium waves, a form of extraneuronal signaling. Gap junctions can be modulated by several factors, including elevation of extracellular potassium concentration. Because K ? elevation is a component of spinal cord injury, we evaluated the extent to which cultured spinal cord astrocytes is affected by K ? levels and obtained evidence suggesting that a Ca 2 ? –calmodulin (CaM) protein kinase is involved in the K ?-induced increased coupling. Exposure of astrocytes to high K ? solutions induced a

Mara H. De Pina-benabou; Miduturu Srinivas; David C. Spray; Eliana Scemes

347

Origin of Entropy Convergence in Hydrophobic Hydration and Protein Folding  

SciTech Connect (OSTI)

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.}

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)

1996-12-01T23:59:59.000Z

348

Technical Report (Final): Development of Solid State Reagents for Preparing Radiolabeled Imaging Agents  

SciTech Connect (OSTI)

The goal of this research was on the development of new, rapid, and efficient synthetic methods for incorporating short-lived radionuclides into agents of use in measuring dynamic processes. The initial project period (Year 1) was focused on the preparation of stable, solid state precursors that could be used to efficiently incorporate short-lived radioisotopes into small molecules of use in biological applications (environmental, plant, and animal). The investigation included development and evaluation of new methods for preparing carbon-carbon and carbon-halogen bonds for use in constructing the substrates to be radiolabeled. The second phase (Year 2) was focused on developing isotope incorporation techniques using the stable, boronated polymeric precursors. The final phase (Year 3), was focused on the preparation of specific radiolabeled agents and evaluation of their biodistribution using micro-PET and micro-SPECT. In addition, we began the development of a new series of polymeric borane reagents based on polyethylene glycol backbones.

Kabalka, George W

2011-05-20T23:59:59.000Z

349

Nanostructured Transparent Conducting Oxides via Blockcopolymer Patterning  

E-Print Network [OSTI]

deposi- tion methods such as magnetron sputtering or pulse laser deposition (PLD), as they are currently the methods conventionally used for thin film TCO deposition. The solution processing method for a-TCO thin films is more economical com- pared... ., Ai, X., Hastings, G., and Lian, T. (2001) Ultrafast and long- lived photoinduced charge separation in meh-ppv/nanoporous semiconductor thin film composites. Chemical physics letters, 347 (4), 304–310. 15 [51] Savenije, T., Warman, J., and Goossens, A...

Kim, Joung Youn Ellie

2014-05-27T23:59:59.000Z

350

Reaction product imaging  

SciTech Connect (OSTI)

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}.

Chandler, D.W. [Sandia National Laboratories, Livermore, CA (United States)

1993-12-01T23:59:59.000Z

351

(Chemisorption and reactions studies on well-characterized bimetallic and alloy surfaces)  

SciTech Connect (OSTI)

The authors have investigated the following major areas important to understanding bimetallic and alloy surface chemistry and catalysis: (1) the influence of potassium on the interactions of ethylene and other hydrocarbon species with platinum, (2) the determination of ensemble size requirements for adsorption and reaction on platinum surfaces, (3) the influence of oxygen adatoms on the bonding of nitric oxide to platinum, and (4) the role of the electronic structure of the metal surface in controlling surface chemistry. All of these studies were carried out using surface science techniques on well-characterized metal surfaces. A major effort and a major achievement of work have been to study model systems designed to explain how changes in geometric and electronic structure of metal surfaces affect surface chemistry. Specifically, the influence of potassium and bismuth coadsorption with small molecules on a Pt(111) single crystal surface can be compared to separate electronic effects from those of ensemble size effects. We also report the first measurements of the heat of adsorption of carbon monoxide as a function of Pd film thickness for thin films which have dramatically altered geometric and electronic structure.

Koel, B.E.

1990-01-01T23:59:59.000Z

352

Alkali monolayers on transition metal surfaces: electronic promotion in catalysis  

SciTech Connect (OSTI)

Potassium monolayers on the platinum (111) crystal surface were studied most extensively. Ultraviolet photoelectron spectroscopy showed a large decrease in the work function of the surface when potassium was adsorbed. The heat of desorption of potassium decreased with increasing coverage. Low energy electron diffraction (LEED) showed that potassium forms hexagonal (close packed) overlayer structures. The effects of potassium on the chemisorption of various small molecules on Pt(111) were studied. Oxygen and nitric oxide were readily adsorbed and dissociated by potassium, forming stable potassium-oxide complexes on the surface. Adsorption heat of carbon monoxide on Pt(111) increased with potassium coadsorption. High resolution electron energy loss spectroscopy showed that the carbon-oxygen bond of adsorbed carbon monoxide was weakened by potassium. Adsorption heat of benzene, however, was decreased by coadsorbed potassium. A molecular orbital explanation was given to explain the effects of potassium. CO hydrogenation reactions performed on metal foils showed that the addition of alkali adlayers tends to decrease the overall rate of reaction. Changes in selectivity were noted, shifting the product distribution in favor of higher molecular weight species and from alkanes to alkenes.

Garfunkel, E.

1983-08-01T23:59:59.000Z

353

General model of phospholipid bilayers in fluid phase within the single chain mean field theory  

SciTech Connect (OSTI)

Coarse-grained model for saturated phospholipids: 1,2-didecanoyl-sn-glycero-3-phosphocholine (DCPC), 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC), 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC), 1,2-distearoyl-sn-glycero-3-phosphocholine (DSPC) and unsaturated phospholipids: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), 1,2- dioleoyl-sn-glycero-3-phosphocholine (DOPC) is introduced within the single chain mean field theory. A single set of parameters adjusted for DMPC bilayers gives an adequate description of equilibrium and mechanical properties of a range of saturated lipid molecules that differ only in length of their hydrophobic tails and unsaturated (POPC, DOPC) phospholipids which have double bonds in the tails. A double bond is modeled with a fixed angle of 120°, while the rest of the parameters are kept the same as saturated lipids. The thickness of the bilayer and its hydrophobic core, the compressibility, and the equilibrium area per lipid correspond to experimentally measured values for each lipid, changing linearly with the length of the tail. The model for unsaturated phospholipids also fetches main thermodynamical properties of the bilayers. This model is used for an accurate estimation of the free energies of the compressed or stretched bilayers in stacks or multilayers and gives reasonable estimates for free energies. The proposed model may further be used for studies of mixtures of lipids, small molecule inclusions, interactions of bilayers with embedded proteins.

Guo, Yachong; Baulin, Vladimir A. [Departament d’Enginyeria Química, Universitat Rovira i Virgili, Av. dels Paisos Catalans 26, 43007 Tarragona (Spain)] [Departament d’Enginyeria Química, Universitat Rovira i Virgili, Av. dels Paisos Catalans 26, 43007 Tarragona (Spain); Pogodin, Sergey [Institute of Chemical Research of Catalonia, ICIQ, Av. Paisos Catalans 16, 43007 Tarragona (Spain)] [Institute of Chemical Research of Catalonia, ICIQ, Av. Paisos Catalans 16, 43007 Tarragona (Spain)

2014-05-07T23:59:59.000Z

354

Evaluation of internal potential distribution and carrier extraction properties of organic solar cells through Kelvin probe and time-of-flight measurements  

SciTech Connect (OSTI)

The carrier extraction property of a prototypical small molecule organic solar cell (OSC) composed of copper phthalocyanine (CuPc), C{sub 60}, and bathocuproine (BCP) was studied on the basis of the internal potential distribution and carrier dynamics in the device. The internal potential distribution in the OSC structure at the interfaces and in the bulk region was determined by the Kelvin probe method. Significant potential gradients were found in the CuPc film on indium tin oxide and in the C{sub 60} film on CuPc, consistent with charge transfer through the contacts. Moreover, surface potential of the BCP layer grew linearly with increasing film thickness with a slope of ca. 35?mV/nm (giant surface potential: GSP), which indicated spontaneous orientation polarization in the film. The potential gradient and GSP significantly changed the built-in potential of the device. Current–voltage and modified time-of-flight measurements revealed that the BCP layer worked as an electron injection and extraction layer despite the wide energy gap. These results were discussed based on the contributions of GSP and the gap states in the BCP layer.

Tanaka, Yuya; Oda, Keisuke; Nakayama, Yasuo [Graduate School of Advanced Integration Science, Chiba University, Chiba 263-8522 (Japan); Noguchi, Yutaka, E-mail: noguchi@meiji.ac.jp; Ishii, Hisao, E-mail: ishii130@faculty.chiba-u.jp [Graduate School of Advanced Integration Science, Chiba University, Chiba 263-8522 (Japan); Center for Frontier Science, Chiba University, Chiba 263-8522 (Japan); Takahashi, Jun-ichi; Tokairin, Hiroshi [Advanced Technology Research Laboratories, Idemitsu Kosan Co., Ltd. Sodegaura 299-0293 (Japan)

2014-09-21T23:59:59.000Z

355

Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons  

SciTech Connect (OSTI)

Oxygenated hydrocarbons play important roles in combustion science as renewable fuels and additives, but many details about their combustion chemistry remain poorly understood. Although many methods exist for computing accurate electronic energies of molecules at equilibrium geometries, a consistent description of entire combustion reaction potential energy surfaces (PESs) requires multireference correlated wavefunction theories. Here we use bond dissociation energies (BDEs) as a foundational metric to benchmark methods based on multireference configuration interaction (MRCI) for several classes of oxygenated compounds (alcohols, aldehydes, carboxylic acids, and methyl esters). We compare results from multireference singles and doubles configuration interaction to those utilizing a posteriori and a priori size-extensivity corrections, benchmarked against experiment and coupled cluster theory. We demonstrate that size-extensivity corrections are necessary for chemically accurate BDE predictions even in relatively small molecules and furnish examples of unphysical BDE predictions resulting from using too-small orbital active spaces. We also outline the specific challenges in using MRCI methods for carbonyl-containing compounds. The resulting complete basis set extrapolated, size-extensivity-corrected MRCI scheme produces BDEs generally accurate to within 1 kcal/mol, laying the foundation for this scheme's use on larger molecules and for more complex regions of combustion PESs.

Oyeyemi, Victor B. [Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544 (United States)] [Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544 (United States); Krisiloff, David B. [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States)] [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States); Keith, John A.; Libisch, Florian [Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544 (United States)] [Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544 (United States); Pavone, Michele [Department of Chemical Sciences, University of Napoli Federico II, Napoli 80120 (Italy)] [Department of Chemical Sciences, University of Napoli Federico II, Napoli 80120 (Italy); Carter, Emily A., E-mail: eac@princeton.edu [Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544 (United States); Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544 (United States); Andlinger Center for Energy and the Environment, Princeton University, Princeton, New Jersey 08544 (United States)

2014-01-28T23:59:59.000Z

356

A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues  

SciTech Connect (OSTI)

We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free of one-electron self-interaction, respects constraints derived from uniform coordinate scaling, and has the correct asymptotic behavior of the xc energy density. It contains one parameter that is not determined ab initio. We investigate whether it is possible to construct a functional that yields accurate binding energies and affords other advantages, specifically Kohn-Sham eigenvalues that reliably reflect ionization potentials. Tests for a set of atoms and small molecules show that within our local-hybrid form accurate binding energies can be achieved by proper optimization of the free parameter in our functional, along with an improvement in dissociation energy curves and in Kohn-Sham eigenvalues. However, the correspondence of the latter to experimental ionization potentials is not yet satisfactory, and if we choose to optimize their prediction, a rather different value of the functional's parameter is obtained. We put this finding in a larger context by discussing similar observations for other functionals and possible directions for further functional development that our findings suggest.

Schmidt, Tobias; Kümmel, Stephan [Theoretical Physics IV, University of Bayreuth, 95440 Bayreuth (Germany)] [Theoretical Physics IV, University of Bayreuth, 95440 Bayreuth (Germany); Kraisler, Eli; Makmal, Adi; Kronik, Leeor [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100 (Israel)] [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100 (Israel)

2014-05-14T23:59:59.000Z

357

Indium-tin-oxide-free tris(8-hydroxyquinoline) Al organic light-emitting diodes with 80% enhanced power efficiency  

SciTech Connect (OSTI)

Efficient indium tin oxide (ITO)-free small molecule organic light-emitting diodes (SMOLEDs) with multilayered highly conductive poly(3,4-ethylenedioxy thiophene):poly(styrenesulfonate) (PEDOT:PSS) as the anode are demonstrated. PEDOT:PSS/MoO{sub 3}/N,N'-diphenyl- N,N'-bis(1-naphthylphenyl)-1,1'-biphenyl-4,4'-diamine (NPD)/tris(8-hydroxyquinoline) Al (Alq{sub 3})/4,7-diphenyl-1,10-phenanthroline (BPhen)/LiF/Al SMOLEDs exhibited a peak power efficiency of 3.82 lm/W, 81% higher than that of similar ITO-based SMOLEDs (2.11 lm/W). The improved performance is believed to be due to the higher work function, lower refractive index, and decreased surface roughness of PEDOT:PSS vs ITO, and to Ohmic hole injection from PEDOT:PSS to the NPD layer via the MoO{sub 3} interlayer. The results demonstrate that PEDOT:PSS can substitute ITO in SMOLEDs with strongly improved device performance.

Cai, Min; Xiao, Teng; Liu, Rui; Chen, Ying; Shinar, Ruth; Shinar, Joseph

2011-10-11T23:59:59.000Z

358

Kinetic characterization of ebselen, chelerythrine and apomorphine as glutaminase inhibitors  

SciTech Connect (OSTI)

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.

Thomas, Ajit G.; Rojas, Camilo [Brain Science Institute, Johns Hopkins University School of Medicine, Baltimore, MD 21205 (United States)] [Brain Science Institute, Johns Hopkins University School of Medicine, Baltimore, MD 21205 (United States); Tanega, Cordelle; Shen, Min; Simeonov, Anton; Boxer, Matthew B.; Auld, Douglas S. [National Center for Advancing Translational Sciences, National Institutes of Health, 9800 Medical Center Drive, Rockville, MD 20850 (United States)] [National Center for Advancing Translational Sciences, National Institutes of Health, 9800 Medical Center Drive, Rockville, MD 20850 (United States); Ferraris, Dana V. [Brain Science Institute, Johns Hopkins University School of Medicine, Baltimore, MD 21205 (United States)] [Brain Science Institute, Johns Hopkins University School of Medicine, Baltimore, MD 21205 (United States); Tsukamoto, Takashi [Brain Science Institute, Johns Hopkins University School of Medicine, Baltimore, MD 21205 (United States) [Brain Science Institute, Johns Hopkins University School of Medicine, Baltimore, MD 21205 (United States); Department of Neurology, Johns Hopkins University School of Medicine, Baltimore, MD 21205 (United States); Slusher, Barbara S., E-mail: bslusher@jhmi.edu [Brain Science Institute, Johns Hopkins University School of Medicine, Baltimore, MD 21205 (United States); Department of Neurology, Johns Hopkins University School of Medicine, Baltimore, MD 21205 (United States); Department of Psychiatry, Johns Hopkins University School of Medicine, Baltimore, MD 21205 (United States)

2013-08-23T23:59:59.000Z

359

Probing conformational states of glutaryl-CoA dehydrogenase by fragment screening  

SciTech Connect (OSTI)

Glutaric acidemia type 1 is an inherited metabolic disorder which can cause macrocephaly, muscular rigidity, spastic paralysis and other progressive movement disorders in humans. The defects in glutaryl-CoA dehydrogenase (GCDH) associated with this disease are thought to increase holoenzyme instability and reduce cofactor binding. Here, the first structural analysis of a GCDH enzyme in the absence of the cofactor flavin adenine dinucleotide (FAD) is reported. The apo structure of GCDH from Burkholderia pseudomallei reveals a loss of secondary structure and increased disorder in the FAD-binding pocket relative to the ternary complex of the highly homologous human GCDH. After conducting a fragment-based screen, four small molecules were identified which bind to GCDH from B. pseudomallei. Complex structures were determined for these fragments, which cause backbone and side-chain perturbations to key active-site residues. Structural insights from this investigation highlight differences from apo GCDH and the utility of small-molecular fragments as chemical probes for capturing alternative conformational states of preformed protein crystals.

Begley, Darren W.; Davies, Douglas R.; Hartley, Robert C.; Hewitt, Stephen N.; Rychel, Amanda L.; Myler, Peter J.; Van Voorhis, Wesley C.; Staker, Bart L.; Stewart, Lance J. (Emerald)

2014-10-02T23:59:59.000Z

360

Medical imaging systems  

DOE Patents [OSTI]

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.

Frangioni, John V. (Wayland, MA)

2012-07-24T23:59:59.000Z

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361

van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions  

SciTech Connect (OSTI)

The theoretical description of sparse matter attracts much interest, in particular for those groundstate properties that can be described by density functional theory (DFT). One proposed approach, the van der Waals density functional (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate and robust functionals. A very recent functional within this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B, in print] stands out in its attempt to use an exchange energy derived from the same plasmon-based theory from which the nonlocal correlation energy was derived. Encouraged by its good performance for solids, layered materials, and aromatic molecules, we apply it to several systems that are characterized by competing interactions. These include the ferroelectric response in PbTiO3, the adsorption of small molecules within metal-organic frameworks (MOFs), the graphite/diamond phase transition, and the adsorption of an aromaticmolecule on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited to tackle these challenging systems. In addition to being a competitive density functional for sparse matter, the vdW-DF-cx construction presents a more robust general purpose functional that could be applied to a range of materials problems with a variety of competing interactions.

Berland, Kristian [Chalmers University of Technology, Sweden] [Chalmers University of Technology, Sweden; Arter, Calvin A [Wake Forest University, Winston-Salem] [Wake Forest University, Winston-Salem; Cooper, Valentino R [ORNL] [ORNL; Lee, Dr. Kyuho [Lawrence Berkeley National Laboratory (LBNL)] [Lawrence Berkeley National Laboratory (LBNL); Lundqvist, Prof. Bengt I. [Chalmers University of Technology, Sweden] [Chalmers University of Technology, Sweden; Schroder, Prof. Elsebeth [Chalmers University of Technology, Sweden] [Chalmers University of Technology, Sweden; Thonhauser, Prof. Timo [Wake Forest University, Winston-Salem] [Wake Forest University, Winston-Salem; Hyldgaard, Per [Chalmers University of Technology, Sweden] [Chalmers University of Technology, Sweden

2014-01-01T23:59:59.000Z

362

van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions  

SciTech Connect (OSTI)

The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory. One proposed approach, the van der Waals density functional (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate and robust functionals. A very recent functional within this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)] stands out in its attempt to use an exchange energy derived from the same plasmon-based theory from which the nonlocal correlation energy was derived. Encouraged by its good performance for solids, layered materials, and aromatic molecules, we apply it to several systems that are characterized by competing interactions. These include the ferroelectric response in PbTiO{sub 3}, the adsorption of small molecules within metal-organic frameworks, the graphite/diamond phase transition, and the adsorption of an aromatic-molecule on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited to tackle these challenging systems. In addition to being a competitive density functional for sparse matter, the vdW-DF-cx construction presents a more robust general-purpose functional that could be applied to a range of materials problems with a variety of competing interactions.

Berland, Kristian [Microtechnology and Nanoscience, MC2, Chalmers University of Technology, SE-412 96 Göteborg (Sweden) [Microtechnology and Nanoscience, MC2, Chalmers University of Technology, SE-412 96 Göteborg (Sweden); Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Arter, Calvin A.; Thonhauser, T. [Department of Physics, Wake Forest University, Winston-Salem, North Carolina 27109 (United States)] [Department of Physics, Wake Forest University, Winston-Salem, North Carolina 27109 (United States); Cooper, Valentino R. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114 (United States)] [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114 (United States); Lee, Kyuho [Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States) [Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Lundqvist, Bengt I. [Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg (Sweden)] [Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg (Sweden); Schröder, Elsebeth; Hyldgaard, Per [Microtechnology and Nanoscience, MC2, Chalmers University of Technology, SE-412 96 Göteborg (Sweden)] [Microtechnology and Nanoscience, MC2, Chalmers University of Technology, SE-412 96 Göteborg (Sweden)

2014-05-14T23:59:59.000Z

363

Curvature and Frontier Orbital Energies in Density Functional Theory  

SciTech Connect (OSTI)

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties that exact Kohn-Sham density functional theory (DFT) must obey: (i) The exact total energy versus particle number must be a series of linear segments between integer electron points; (ii) Across an integer number of electrons, the exchange-correlation potential may ``jump’’ by a constant, known as the derivative discontinuity (DD). Here, we show analytically that in both the original and the generalized Kohn-Sham formulation of DFT, the two are in fact two sides of the same coin. Absence of a derivative discontinuity necessitates deviation from piecewise linearity, and the latter can be used to correct for the former, thereby restoring the physical meaning of the orbital energies. Using selected small molecules, we show that this results in a simple correction scheme for any underlying functional, including semi-local and hybrid functionals as well as Hartree-Fock theory, suggesting a practical correction for the infamous gap problem of density functional theory. Moreover, we show that optimally-tuned range-separated hybrid functionals can inherently minimize both DD and curvature, thus requiring no correction, and show that this can be used as a sound theoretical basis for novel tuning strategies.

Stein, Tamar; Autschbach, Jochen; Govind, Niranjan; Kronik, Leeor; Baer, Roi

2012-12-20T23:59:59.000Z

364

Concentration fluctuations in miscible polymer blends: Influence of temperature and chain rigidity  

SciTech Connect (OSTI)

In contrast to binary mixtures of small molecule fluids, homogeneous polymer blends exhibit relatively large concentration fluctuations that can strongly affect the transport properties of these complex fluids over wide ranges of temperatures and compositions. The spatial scale and intensity of these compositional fluctuations are studied by applying Kirkwood-Buff theory to model blends of linear semiflexible polymer chains with upper critical solution temperatures. The requisite quantities for determining the Kirkwood-Buff integrals are generated from the lattice cluster theory for the thermodynamics of the blend and from the generalization of the random phase approximation to compressible polymer mixtures. We explore how the scale and intensity of composition fluctuations in binary blends vary with the reduced temperature ? ? (T ? T{sub c})/T (where T{sub c} is the critical temperature) and with the asymmetry in the rigidities of the components. Knowledge of these variations is crucial for understanding the dynamics of materials fabricated from polymer blends, and evidence supporting these expectations is briefly discussed.

Dudowicz, Jacek; Freed, Karl F. [The James Franck Institute and the Department of Chemistry, The University of Chicago, Chicago, Illinois 60637 (United States)] [The James Franck Institute and the Department of Chemistry, The University of Chicago, Chicago, Illinois 60637 (United States); Douglas, Jack F. [The James Franck Institute and the Department of Chemistry, The University of Chicago, Chicago, Illinois 60637 (United States) [The James Franck Institute and the Department of Chemistry, The University of Chicago, Chicago, Illinois 60637 (United States); Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States)

2014-05-21T23:59:59.000Z

365

Stochastic, real-space, imaginary-time evaluation of third-order Feynman–Goldstone diagrams  

SciTech Connect (OSTI)

A new, alternative set of interpretation rules of Feynman–Goldstone diagrams for many-body perturbation theory is proposed, which translates diagrams into algebraic expressions suitable for direct Monte Carlo integrations. A vertex of a diagram is associated with a Coulomb interaction (rather than a two-electron integral) and an edge with the trace of a Green's function in real space and imaginary time. With these, 12 diagrams of third-order many-body perturbation (MP3) theory are converted into 20-dimensional integrals, which are then evaluated by a Monte Carlo method. It uses redundant walkers for convergence acceleration and a weight function for importance sampling in conjunction with the Metropolis algorithm. The resulting Monte Carlo MP3 method has low-rank polynomial size dependence of the operation cost, a negligible memory cost, and a naturally parallel computational kernel, while reproducing the correct correlation energies of small molecules within a few mE{sub h} after 10{sup 6} Monte Carlo steps.

Willow, Soohaeng Yoo [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801 (United States) [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801 (United States); Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784 (Korea, Republic of); Hirata, So, E-mail: sohirata@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801 (United States) [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801 (United States); CREST, Japan Science and Technology Agency, Saitama 332-0012 (Japan)

2014-01-14T23:59:59.000Z

366

High-Resolution Infrared and Electron-Diffraction Studies of Trimethylenecyclopropane ([3]-Radialene)  

SciTech Connect (OSTI)

Combined high-resolution spectroscopic, electron-diffraction, and quantum theoretical methods are particularly advantageous for small molecules of high symmetry and can yield accurate structures that reveal subtle effects of electron delocalization on molecular bonds. The smallest of the radialene compounds, trimethylenecyclopropane, [3]-radialene, has been synthesized and examined in the gas phase by these methods. The first high-resolution infrared spectra have been obtained for this molecule of D3h symmetry, leading to an accurate B0 rotational constant value of 0.1378629(8) cm-1, within 0.5% of the value obtained from electronic structure calculations (density functional theory (DFT) B3LYP/cc-pVTZ). This result is employed in an analysis of electron-diffraction data to obtain the rz bond lengths (in Å): C-H = 1.072 (17), C-C = 1.437 (4), and C=C = 1.330 (4). The analysis does not lead to an accurate value of the HCH angle; however, from comparisons of theoretical and experimental angles for similar compounds, the theoretical prediction of 117.5? is believed to be reliable to within 2?. The effect of electron delocalization in radialene is to reduce the single C-C bond length by 0.07 Å compared to that in cyclopropane.

Wright, Corey R.; Holmes, Joshua; Nibler, Joseph W.; Hedberg, Kenneth; White, James D.; Hedberg, Lise; Weber, Alfons; Blake, Thomas A.

2013-05-16T23:59:59.000Z

367

An Allosteric Inhibitor of the Human Cdc34 Ubiquitin-Conjugating Enzyme  

SciTech Connect (OSTI)

In the ubiquitin-proteasome system (UPS), E2 enzymes mediate the conjugation of ubiquitin to substrates and thereby control protein stability and interactions. The E2 enzyme hCdc34 catalyzes the ubiquitination of hundreds of proteins in conjunction with the cullin-RING (CRL) superfamily of E3 enzymes. We identified a small molecule termed CC0651 that selectively inhibits hCdc34. Structure determination revealed that CC0651 inserts into a cryptic binding pocket on hCdc34 distant from the catalytic site, causing subtle but wholesale displacement of E2 secondary structural elements. CC0651 analogs inhibited proliferation of human cancer cell lines and caused accumulation of the SCF{sup Skp2} substrate p27{sup Kip1}. CC0651 does not affect hCdc34 interactions with E1 or E3 enzymes or the formation of the ubiquitin thioester but instead interferes with the discharge of ubiquitin to acceptor lysine residues. E2 enzymes are thus susceptible to noncatalytic site inhibition and may represent a viable class of drug target in the UPS.

Ceccarelli, Derek F.; Tang, Xiaojing; Pelletier, Benoit; Orlicky, Stephen; Xie, Weilin; Plantevin, Veronique; Neculai, Dante; Chou, Yang-Chieh; Ogunjimi, Abiodun; Al-Hakim, Abdallah; Varelas, Xaralabos; Koszela, Joanna; Wasney, Gregory A.; Vedadi, Masoud; Dhe-Paganon, Sirano; Cox, Sarah; Xu, Shuichan; Lopez-Girona, Antonia; Mercurio, Frank; Wrana, Jeff; Durocher, Daniel; Meloche, Sylvain; Webb, David R.; Tyers, Mike; Sicheri, Frank (Cellgene); (Mount Sinai Hospital); (Edinburgh); (SG); (Montreal)

2011-09-06T23:59:59.000Z

368

Subunit Stabilization and Polyethylene Glycolation of Cocaine Esterase Improves In Vivo Residence Time  

SciTech Connect (OSTI)

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 esterase (CocE) is the fastest known native enzyme that hydrolyzes cocaine. However, its lability at 37 C has limited its therapeutic potential. Cross-linking subunits through disulfide bridging is commonly used to stabilize multimeric enzymes. Herein we use structural methods to guide the introduction of two cysteine residues within dimer interface of CocE to facilitate intermolecular disulfide bond formation. The disulfide-crosslinked enzyme displays improved thermostability, particularly when combined with previously described mutations that enhance stability (T172R-G173Q). The newly modified enzyme yielded an extremely stable form of CocE (CCRQ-CocE) that retained greater than 90% of its activity after 41 days at 37 C, representing an improvement of more than 4700-fold over the wild-type enzyme. CCRQ-CocE could also be modified by polyethylene glycol (PEG) polymers, which improved its in vivo residence time from 24 to 72 h, as measured by a cocaine lethality assay, by self-administration in rodents, and by measurement of inhibition of cocaine-induced cardiovascular effects in rhesus monkeys. PEG-CCRQ elicited negligible immune response in rodents. Subunit stabilization and PEGylation has thus produced a potential protein therapeutic with markedly higher stability both in vitro and in vivo.

Narasimhan, Diwahar; Collins, Gregory T.; Nance, Mark R.; Nichols, Joseph; Edwald, Elin; Chan, Jimmy; Ko, Mei-Chuan; Woods, James H.; Tesmer, John J.G.; Sunahara, Roger K. (Michigan)

2012-03-15T23:59:59.000Z

369

Improved Catalysts for Heavy Oil Upgrading Based on Zeolite Y Nanoparticles Encapsulated Stable Nanoporous Host  

SciTech Connect (OSTI)

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.

Conrad Ingram; Mark Mitchell

2007-09-30T23:59:59.000Z

370

Modulation of kinase-inhibitor interactions by auxiliary protein binding: Crystallography studies on Aurora A interactions with VX-680 and with TPX2  

SciTech Connect (OSTI)

VX-680, also known as MK-0457, is an ATP-competitive small molecule inhibitor of the Aurora kinases that has entered phase II clinical trials for the treatment of cancer. We have solved the cocrystal structure of AurA/TPX2/VX-680 at 2.3 {angstrom} resolution. In the crystal structure, VX-680 binds to the active conformation of AurA. The glycine-rich loop in AurA adopts a unique bent conformation, forming a {pi}-{pi} interaction with the phenyl group of VX-680. In contrast, in the published AurA/VX-680 structure, VX-680 binds to AurA in the inactive conformation, interacting with a hydrophobic pocket only present in the inactive conformation. These data suggest that TPX2, a protein cofactor, can alter the binding mode of VX-680 with AurA. More generally, the presence of physiologically relevant cofactor proteins can alter the kinetics, binding interactions, and inhibition of enzymes, and studies with these multiprotein complexes may be beneficial to the discovery and optimization of enzyme inhibitors as therapeutic agents.

Zhao, Baoguang; Smallwood, Angela; Yang, Jingsong; Koretke, Kristin; Nurse, Kelvin; Calamari, Amy; Kirkpatrick, Robert B.; Lai, Zhihong (GSKPA)

2008-10-24T23:59:59.000Z

371

On the critical flame radius and minimum ignition energy for spherical flame initiation  

SciTech Connect (OSTI)

Spherical flame initiation from an ignition kernel is studied theoretically and numerically using different fuel/oxygen/helium/argon mixtures (fuel: hydrogen, methane, and propane). The emphasis is placed on investigating the critical flame radius controlling spherical flame initiation and its correlation with the minimum ignition energy. It is found that the critical flame radius is different from the flame thickness and the flame ball radius and that their relationship depends strongly on the Lewis number. Three different flame regimes in terms of the Lewis number are observed and a new criterion for the critical flame radius is introduced. For mixtures with Lewis number larger than a critical Lewis number above unity, the critical flame radius is smaller than the flame ball radius but larger than the flame thickness. As a result, the minimum ignition energy can be substantially over-predicted (under-predicted) based on the flame ball radius (the flame thickness). The results also show that the minimum ignition energy for successful spherical flame initiation is proportional to the cube of the critical flame radius. Furthermore, preferential diffusion of heat and mass (i.e. the Lewis number effect) is found to play an important role in both spherical flame initiation and flame kernel evolution after ignition. It is shown that the critical flame radius and the minimum ignition energy increase significantly with the Lewis number. Therefore, for transportation fuels with large Lewis numbers, blending of small molecule fuels or thermal and catalytic cracking will significantly reduce the minimum ignition energy.

Chen, Zheng; Burke, M. P.; Ju, Yiguang

2011-01-01T23:59:59.000Z

372

International summer school on macromolecular crystallographic computing. Final report  

SciTech Connect (OSTI)

The School was the seventh in a series of International Union of Crystallography (IUCr) Crystallographic Symposia. The format of the School was formal lectures in the morning, tutorials in the afternoon, and software demonstrations and more lectures in the evening. The full program which left both the organizers and attendees exhausted, reflects the current state of excitement in the field of macromolecular structure determination using the technique of X-ray crystallography. The new and improved technologies and techniques described in these Proceedings are contributing to that growth and at the same time, as pointed out in the paper given by Sussman, creating challenges for the Protein Data Bank (PDB). As the School progressed, the authors were struck by the similarities to events which took place in small molecule crystallography beginning some 20 to 25 years ago. Growth then was fueled by the advent of new algorithms, affordable computer hardware, and good software. So it is today for macromolecular crystallography, but with the added bonus of the Internet which is changing how scientist conduct their research. Flack presented this view as part of his on-going contribution to how crystallographers use the Internet. After presentations discussing structures en masse they returned to the more traditional mode of presentation which parallels the determination of a single macromolecular structure: data collection -- phasing -- model building and visualization -- refinement.

NONE

1998-08-01T23:59:59.000Z

373

Characterization of HCoV-229E fusion core: Implications for structure basis of coronavirus membrane fusion  

SciTech Connect (OSTI)

Human coronavirus 229E (HCoV-229E), a member of group I coronaviruses, has been identified as one of the major viral agents causing respiratory tract diseases in humans for nearly 40 years. However, the detailed molecular mechanism of the membrane fusion mediated by the spike (S) protein of HCoV-229E remains elusive. Here, we report, for the first time, a rationally designed fusion core of HCoV-229E (HR1-SGGRGG-HR2), which was in vitro produced in GST prokaryotic expression system. Multiple lines of experimental data including gel-filtration, chemical cross-linking, and circular diagram (CD) demonstrated that the HCoV-229E fusion core possesses the typical properties of the trimer of coiled-coil heterodimer (six {alpha}-helix bundle). 3D structure modeling presents its most-likely structure, similar to those of coronaviruses that have been well-documented. Collectively, HCoV-229E S protein belongs to the type I fusion protein, which is characterized by the existence of two heptad-repeat regions (HR1 and HR2), furthermore, the available knowledge concerning HCoV-229E fusion core may make it possible to design small molecule or polypeptide drugs targeting the membrane fusion, a crucial step of HCoV-229E infection.

Liu Cheng [College of Veterinary Medicine, China Agricultural University, Beijing 100094 (China); Center for Molecular Virology, Institute of Microbiology, Chinese Academy of Sciences, Beijing 100080 (China); Feng Youjun [Center for Molecular Virology, Institute of Microbiology, Chinese Academy of Sciences, Beijing 100080 (China); Graduate School, Chinese Academy of Sciences, Beijing (China); Gao Feng [College of Veterinary Medicine, China Agricultural University, Beijing 100094 (China); Center for Molecular Virology, Institute of Microbiology, Chinese Academy of Sciences, Beijing 100080 (China); Zhang Qiangmin [Center for Molecular Virology, Institute of Microbiology, Chinese Academy of Sciences, Beijing 100080 (China); Graduate School, Chinese Academy of Sciences, Beijing (China); Wang Ming [College of Veterinary Medicine, China Agricultural University, Beijing 100094 (China)]. E-mail: vetdean@cau.edu.cn

2006-07-07T23:59:59.000Z

374

Binding of the Respiratory Chain Inhibitor Antimycin to theMitochondrial bc1 Complex: A New Crystal Structure Reveals an AlteredIntramolecular Hydrogen-Bonding Pattern  

SciTech Connect (OSTI)

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.

Huang, Li-shar; Cobessi, David; Tung, Eric Y.; Berry, Edward A.

2005-05-10T23:59:59.000Z

375

Nanoconfined catalytic Ångström-size motors  

E-Print Network [OSTI]

Chemically-powered synthetic micron and nano-scale motors that propel themselves in solution are being intensively studied because of the wide range of potential applications that exploit their directed motion. Recent experiments have shown that, even on the molecular scale, small-molecule catalysts and single enzyme molecules exhibit properties that have been attributed to self-propulsion. Simulations of very small {\\AA}ngstr\\"om-size synthetic motors in bulk solution have shown similar effects. Applications of such small motors in the cell or in microfluidic devices require knowledge of how these motors interact with boundaries. Molecular dynamics is used to investigate the properties of {\\AA}ngstr\\"om-size synthetic chemically-powered motors confined between walls separated by distances of tens of nanometers. Evidence for strong structural ordering of the motors between the walls, which reflects the finite size of solvent molecules and depends on solvent exclusion forces, is provided. Dynamical properties, such as average motor velocity, orientational relaxation and mean square displacement, are anisotropic and depend on the distance from the walls. This research presents information needed for potential applications that use these motors in the complex confined geometries encountered in biology and the laboratory.

Peter H. Colberg; Raymond Kapral

2015-01-13T23:59:59.000Z

376

2008 GRC Iron Sulfur Enzymes-Conference to be held June 8-13, 2008  

SciTech Connect (OSTI)

Iron-sulfur proteins are among the most common and ancient enzymes and electron-transfer agents in nature. They play key roles in photosynthesis, respiration, and the metabolism of small molecules such as H2, CO, and N2. The Iron Sulfur Enzyme Gordon Research Conference evolved from an earlier GRC on Nitrogen Fixation that began in 1994. The scope of the current meeting has broadened to include all enzymes or metalloproteins in which Fe-S bonds play a key role. This year's meeting will focus on the biosynthesis of Fe-S clusters, as well as the structure and mechanism of key Fe-S enzymes such as hydrogenase, nitrogenase and its homologues, radical SAM enzymes, and aconitase-related enzymes. Recent progress on the role of Fe-S enzymes in health, disease, DNA/RNA-processing, and alternative bio-energy systems will also be highlighted. This conference will assemble a broad, diverse, and international group of biologists and chemists who are investigating fundamental issues related to Fe-S enzymes, on atomic, molecular, organism, and environmental scales. The topics to be addressed will include: Biosynthesis & Genomics of Fe-S Enzymes; Fundamental Fe-S Chemistry; Hydrogen and Fe-S Enzymes; Nitrogenase & Homologous Fe-S Enzymes; Fe-S Enzymes in Health & Disease; Radical SAM and Aconitase-Related Fe-S Enzymes; Fe-S Enzymes and Synthetic Analogues in BioEnergy; and Fe-S Enzymes in Geochemistry and the Origin of Life.

Stephen Cramer, Nancy Ryan Gray

2009-01-01T23:59:59.000Z

377

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

SciTech Connect (OSTI)

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.

Charles McCormick; Roger Hester

2003-02-28T23:59:59.000Z

378

Covalently crosslinked diels-alder polymer networks.  

SciTech Connect (OSTI)

This project examines the utility of cycloaddition reactions for the synthesis of polymer networks. Cycloaddition reactions are desirable because they produce no unwanted side reactions or small molecules, allowing for the formation of high molecular weight species and glassy crosslinked networks. Both the Diels-Alder reaction and the copper-catalyzed azide-alkyne cycloaddition (CuAAC) were studied. Accomplishments include externally triggered healing of a thermoreversible covalent network via self-limited hysteresis heating, the creation of Diels-Alder based photoresists, and the successful photochemical catalysis of CuAAC as an alternative to the use of ascorbic acid for the generation of Cu(I) in click reactions. An analysis of the results reveals that these new methods offer the promise of efficiently creating robust, high molecular weight species and delicate three dimensional structures that incorporate chemical functionality in the patterned material. This work was performed under a Strategic Partnerships LDRD during FY10 and FY11 as part of a Sandia National Laboratories/University of Colorado-Boulder Excellence in Science and Engineering Fellowship awarded to Brian J. Adzima, a graduate student at UC-Boulder. Benjamin J. Anderson (Org. 1833) was the Sandia National Laboratories point-of-contact for this fellowship.

Bowman, Christopher (University of Colorado, Boulder, CO); Adzima, Brian J. (University of Colorado, Boulder, CO); Anderson, Benjamin John

2011-09-01T23:59:59.000Z

379

Multigrid elliptic equation solver with adaptive mesh refinement  

E-Print Network [OSTI]

In this paper we describe in detail the computational algorithm used by our parallel multigrid elliptic equation solver with adaptive mesh refinement. Our code uses truncation error estimates to adaptively refine the grid as part of the solution process. The presentation includes a discussion of the orders of accuracy that we use for prolongation and restriction operators to ensure second order accurate results and to minimize computational work. Code tests are presented that confirm the overall second order accuracy and demonstrate the savings in computational resources provided by adaptive mesh refinement.

J. David Brown; Lisa L. Lowe

2005-03-22T23:59:59.000Z

380

Enhancement of short-circuit current density in polymer bulk heterojunction solar cells comprising plasmonic silver nanowires  

SciTech Connect (OSTI)

We demonstrate that the influence of plasmonic effects based on silver nanowires (Ag NWs) on the characteristics of polymer solar cells (PSCs). The solution-processed Ag NWs are situated at the interface of anode buffer layer and active layer, which could enhance the performance especially the photocurrent of PSCs by scattering, localized surface plasmon resonance, and surface plasmon polaritons. Plasmonic effects are confirmed by the enhancement of extinction spectra, external quantum efficiency, and steady state photoluminescence. Consequently, the short-circuit current density (J{sub sc}) and power conversion efficiency enhance about 24% and 18%, respectively, under AM1.5 illumination when Ag NWs plasmonic nanostructure incorporated into PSCs.

Yang, Yuzhao; Lin, Xiaofeng; Ou, Jiemei; Chen, Xudong, E-mail: cescxd@mail.sysu.edu.cn, E-mail: stszx@mail.sysu.edu.cn, E-mail: chenyj69@mail.sysu.edu.cn [Key Laboratory for Polymeric Composite and Functional Materials of Ministry of Education of China, Sun Yat-sen University, Guangzhou 510275 (China); Qing, Jian; Zhong, Zhenfeng; Zhou, Xiang, E-mail: cescxd@mail.sysu.edu.cn, E-mail: stszx@mail.sysu.edu.cn, E-mail: chenyj69@mail.sysu.edu.cn; Chen, Yujie, E-mail: cescxd@mail.sysu.edu.cn, E-mail: stszx@mail.sysu.edu.cn, E-mail: chenyj69@mail.sysu.edu.cn [State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Hu, Chenglong [Key Laboratory of Optoelectronic Chemical Materials and Devices of Ministry of Education, Jianghan University, Wuhan 430056 (China)

2014-03-24T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
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to obtain the most current and comprehensive results.


381

Quantum Dot Light Enhancement Substrate for OLED Solid-State Lighting  

SciTech Connect (OSTI)

With DOE Award No. DE-EE00000628, QD Vision developed and demonstrated a cost-competitive solution for increasing the light extraction efficiency of OLEDs with efficient and stable color rendering index (CRI) for solid state lighting (SSL). Solution processable quantum dot (QD) films were integrated into OLED ITO-glass substrates to generate tunable white emission from blue emitting OLED) devices as well as outcouple light from the ITO film. This QD light-enhancement substrate (QD-LED) technology demonstrated a 60% increase in OLED forward light out-coupling, a value which increases to 76% when considering total increase in multi-directional light output. The objective for the first year was an 80% increase in light output. This project seeks to develop and demonstrate a cost-competitive solution for realizing increased extraction efficiency organic light emitting devices (OLEDs) with efficient and stable color rendering index (CRI) for SSL. Solution processible quantum dot (QD) films will be utilized to generate tunable white emission from blue emitting phosphorescent OLED (Ph-OLED) devices.

James Perkins; Matthew Stevenson; Gagan Mahan; Seth Coe-Sullivan; Peter Kazlas

2011-01-21T23:59:59.000Z

382

Comprehensive mechanisms for combustion chemistry: Experiment, modeling, and sensitivity analysis  

SciTech Connect (OSTI)

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.

Dryer, F.L.; Yetter, R.A. [Princeton Univ., NJ (United States)

1993-12-01T23:59:59.000Z

383

Development and characterization of a Rift Valley fever virus cell-cell fusion assay using alphavirus replicon vectors  

SciTech Connect (OSTI)

Rift Valley fever virus (RVFV), a member of the Phlebovirus genus in the Bunyaviridae family, is transmitted by mosquitoes and infects both humans and domestic animals, particularly cattle and sheep. Since primary RVFV strains must be handled in BSL-3+ or BSL-4 facilities, a RVFV cell-cell fusion assay will facilitate the investigation of RVFV glycoprotein function under BSL-2 conditions. As for other members of the Bunyaviridae family, RVFV glycoproteins are targeted to the Golgi, where the virus buds, and are not efficiently delivered to the cell surface. However, overexpression of RVFV glycoproteins using an alphavirus replicon vector resulted in the expression of the glycoproteins on the surface of multiple cell types. Brief treatment of RVFV glycoprotein expressing cells with mildly acidic media (pH 6.2 and below) resulted in rapid and efficient syncytia formation, which we quantified by {beta}-galactosidase {alpha}-complementation. Fusion was observed with several cell types, suggesting that the receptor(s) for RVFV is widely expressed or that this acid-dependent virus does not require a specific receptor to mediate cell-cell fusion. Fusion occurred over a broad temperature range, as expected for a virus with both mosquito and mammalian hosts. In contrast to cell fusion mediated by the VSV-G glycoprotein, RVFV glycoprotein-dependent cell fusion could be prevented by treating target cells with trypsin, indicating that one or more proteins (or protein-associated carbohydrate) on the host cell surface are needed to support membrane fusion. The cell-cell fusion assay reported here will make it possible to study the membrane fusion activity of RVFV glycoproteins in a high-throughput format and to screen small molecule inhibitors for the ability to block virus-specific membrane fusion.

Filone, Claire Marie [Department of Microbiology, University of Pennsylvania, 301 Johnson Pavilion, 3610 Hamilton Walk, Philadelphia, PA 19104 (United States); Heise, Mark [Departments of Genetics and Microbiology and Immunology, The Carolina Vaccine Institute, University of North Carolina, Chapel Hill, NC 27599 (United States); Doms, Robert W. [Department of Microbiology, University of Pennsylvania, 301 Johnson Pavilion, 3610 Hamilton Walk, Philadelphia, PA 19104 (United States)]. E-mail: doms@mail.med.upenn.edu; Bertolotti-Ciarlet, Andrea [Department of Microbiology, University of Pennsylvania, 301 Johnson Pavilion, 3610 Hamilton Walk, Philadelphia, PA 19104 (United States)]. E-mail: aciarlet@mail.med.upenn.edu

2006-12-20T23:59:59.000Z

384

Catalytic Conversion of Biomass to Fuels and Chemicals Using Ionic Liquids  

SciTech Connect (OSTI)

This project provides critical innovations and fundamental understandings that enable development of an economically-viable process for catalytic conversion of biomass (sugar) to 5-hydroxymethylfurfural (HMF). A low-cost ionic liquid (Cyphos 106) is discovered for fast conversion of fructose into HMF under moderate reaction conditions without any catalyst. HMF yield from fructose is almost 100% on the carbon molar basis. Adsorbent materials and adsorption process are invented and demonstrated for separation of 99% pure HMF product and recovery of the ionic liquid from the reaction mixtures. The adsorbent material appears very stable in repeated adsorption/regeneration cycles. Novel membrane-coated adsorbent particles are made and demonstrated to achieve excellent adsorption separation performances at low pressure drops. This is very important for a practical adsorption process because ionic liquids are known of high viscosity. Nearly 100% conversion (or dissolution) of cellulose in the catalytic ionic liquid into small molecules was observed. It is promising to produce HMF, sugars and other fermentable species directly from cellulose feedstock. However, several gaps were identified and could not be resolved in this project. Reaction and separation tests at larger scales are needed to minimize impacts of incidental errors on the mass balance and to show 99.9% ionic liquid recovery. The cellulose reaction tests were troubled with poor reproducibility. Further studies on cellulose conversion in ionic liquids under better controlled conditions are necessary to delineate reaction products, dissolution kinetics, effects of mass and heat transfer in the reactor on conversion, and separation of final reaction mixtures.

Liu, Wei; Zheng, Richard; Brown, Heather; Li, Joanne; Holladay, John; Cooper, Alan; Rao, Tony; ,

2012-04-13T23:59:59.000Z

385

The structure and reactivity of adsorbates on stepped Rh and Pt surfaces investigated by LEED, HREELS, TPD, XPS and STM  

SciTech Connect (OSTI)

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.

Batteas, J.D. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley Lab., CA (United States). Materials Science Div.

1995-06-01T23:59:59.000Z

386

Reactivation of AKT signaling following treatment of cancer cells with PI3K inhibitors attenuates their antitumor effects  

SciTech Connect (OSTI)

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.

Dufour, Marc; Dormond-Meuwly, Anne; Pythoud, Catherine; Demartines, Nicolas; Dormond, Olivier, E-mail: olivier.dormond@chuv.ch

2013-08-16T23:59:59.000Z

387

Analytical Validation of Accelerator Mass Spectrometry for Pharmaceutical Development: the Measurement of Carbon-14 Isotope Ratio.  

SciTech Connect (OSTI)

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.

Keck, B D; Ognibene, T; Vogel, J S

2010-02-05T23:59:59.000Z

388

Evaluation of the pharmacokinetics and cardiotoxicity of doxorubicin in rat receiving nilotinib  

SciTech Connect (OSTI)

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 Sprague–Dawley 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 LC–MS–MS 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 0–t} 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.

Zhou, Zhi-yong [Department of Pharmacy, Affiliated Sixth People's Hospital, Shanghai Jiao Tong University, 200233 Shanghai (China); School of Pharmacy, Shanghai Jiao Tong University, 200240 Shanghai (China); Wan, Li-li; Yang, Quan-jun; Han, Yong-long; Li, Yan; Yu, Qi [Department of Pharmacy, Affiliated Sixth People's Hospital, Shanghai Jiao Tong University, 200233 Shanghai (China); Guo, Cheng, E-mail: guochengphd@yahoo.com.cn [Department of Pharmacy, Affiliated Sixth People's Hospital, Shanghai Jiao Tong University, 200233 Shanghai (China); School of Pharmacy, Shanghai Jiao Tong University, 200240 Shanghai (China); Li, Xiao, E-mail: lixiao3326@yahoo.com.cn [Department of Hematology, Affiliated Sixth people's Hospital, Shanghai Jiao Tong University, 200233 Shanghai (China)

2013-10-01T23:59:59.000Z

389

Summary report : universal fuel processor.  

SciTech Connect (OSTI)

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.

Coker, Eric Nicholas; Rice, Steven F. (Sandia National Laboratories, Livermore, CA); Kemp, Richard Alan; Stewart, Constantine A.; Miller, James Edward; Cornelius, Christopher James; Staiger, Chad Lynn; Pickett, Lyle M. (Sandia National Laboratories, Livermore, CA)

2008-01-01T23:59:59.000Z

390

Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework  

SciTech Connect (OSTI)

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 matrix—required 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.

Morzan, Uriel N.; Ramírez, Francisco F.; Scherlis, Damián A., E-mail: damian@qi.fcen.uba.ar, E-mail: mcgl@qb.ffyb.uba.ar [Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, Buenos Aires (C1428EHA) (Argentina); Oviedo, M. Belén; Sánchez, Cristián G. [Departamento de Matemática y Física, Facultad de Ciencias Químicas, INFIQC, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA Córdoba (Argentina)] [Departamento de Matemática y Física, Facultad de Ciencias Químicas, INFIQC, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA Córdoba (Argentina); Lebrero, Mariano C. González, E-mail: damian@qi.fcen.uba.ar, E-mail: mcgl@qb.ffyb.uba.ar [Instituto de Química y Fisicoquímica Biológicas, IQUIFIB, CONICET (Argentina)] [Instituto de Química y Fisicoquímica Biológicas, IQUIFIB, CONICET (Argentina)

2014-04-28T23:59:59.000Z

391

Comprehensive Mechanisms for Combustion Chemistry: An Experimental and Numerical Study with Emphasis on Applied Sensitivity Analysis  

SciTech Connect (OSTI)

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.

Dryer, Frederick L.

2009-04-10T23:59:59.000Z

392

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)

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.

Tsirulnikov, Kirill; Abuladze, Natalia [Department of Medicine, University of California at Los Angeles, CA 90095 (United States)] [Department of Medicine, University of California at Los Angeles, CA 90095 (United States); Bragin, Anatol [Department of Neurology, University of California at Los Angeles, CA 90095 (United States) [Department of Neurology, University of California at Los Angeles, CA 90095 (United States); Brain Research Institute, University of California at Los Angeles, CA 90095 (United States); Faull, Kym [Brain Research Institute, University of California at Los Angeles, CA 90095 (United States) [Brain Research Institute, University of California at Los Angeles, CA 90095 (United States); Department of Psychiatry and Biobehavioral Sciences, University of California at Los Angeles, CA 90095 (United States); Pasarow Mass Spectrometry Laboratory, University of California at Los Angeles, CA 90095 (United States); Cascio, Duilio [Institute of Genomics and Proteomics, University of California at Los Angeles, CA 90095 (United States)] [Institute of Genomics and Proteomics, University of California at Los Angeles, CA 90095 (United States); Damoiseaux, Robert; Schibler, Matthew J. [California NanoSystems Institute, University of California at Los Angeles, CA 90095 (United States)] [California NanoSystems Institute, University of California at Los Angeles, CA 90095 (United States); Pushkin, Alexander, E-mail: apushkin@mednet.ucla.edu [Department of Medicine, University of California at Los Angeles, CA 90095 (United States)] [Department of Medicine, University of California at Los Angeles, CA 90095 (United States)

2012-09-15T23:59:59.000Z

393

Chemical Technology Division annual technical report, 1990  

SciTech Connect (OSTI)

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.

Not Available

1991-05-01T23:59:59.000Z

394

Chemical technology division: Annual technical report 1987  

SciTech Connect (OSTI)

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.

Not Available

1988-05-01T23:59:59.000Z

395

Chemical Technology Division annual technical report 1989  

SciTech Connect (OSTI)

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).

Not Available

1990-03-01T23:59:59.000Z

396

Design, synthesis and evaluation of a potent substrate analog inhibitor identified by scanning Ala/Phe mutagenesis, mimicking substrate co-evolution, against multidrug-resistant HIV-1 protease  

SciTech Connect (OSTI)

Highlights: •Inhibitors against MDR HIV-1 protease were designed, synthesized and evaluated. •Lead peptide (6a) showed potent inhibition (IC{sub 50}: 4.4 nM) of MDR HIV-1 protease. •(6a) Showed favorable binding isotherms against NL4-3 and MDR proteases. •(6a) Induced perturbations in the {sup 15}N-HSQC spectrum of MDR HIV-1 protease. •Molecular modeling suggested that (6a) may induce total flap closure inMDR protease. -- Abstract: Multidrug-resistant (MDR) clinical isolate-769, human immunodeficiency virus type-1 (HIV-1) protease (PDB ID: (1TW7)), was shown to exhibit wide-open flaps and an expanded active site cavity, causing loss of contacts with protease inhibitors. In the current study, the expanded active site cavity of MDR769 HIV-1 protease was screened with a series of peptide-inhibitors that were designed to mimic the natural substrate cleavage site, capsid/p2. Scanning Ala/Phe chemical mutagenesis approach was incorporated into the design of the peptide series to mimic the substrate co-evolution. Among the peptides synthesized and evaluated, a lead peptide (6a) with potent activity (IC{sub 50}: 4.4 nM) was identified against the MDR769 HIV-1 protease. Isothermal titration calorimetry data showed favorable binding profile for 6aagainst both wild type and MDR769 HIV-1 protease variants. Nuclear magnetic resonance spectrum of {sup 15}N-labeled MDR769 HIV-1 protease in complex with 6a showed some major perturbations in chemical shift, supporting the peptide induced conformational changes in protease. Modeling analysis revealed multiple contacts between 6a and MDR769 HIV-1 protease. The lead peptide-inhibitor, 6a, with high potency and good binding profile can be used as the basis for developing potent small molecule inhibitors against MDR variants of HIV.

Yedidi, Ravikiran S. [Department of Biochemistry and Molecular Biology, School of Medicine, Wayne State University, Detroit, MI 48201 (United States)] [Department of Biochemistry and Molecular Biology, School of Medicine, Wayne State University, Detroit, MI 48201 (United States); Muhuhi, Joseck M. [Department of Chemistry, Wayne State University, Detroit, MI 48202 (United States)] [Department of Chemistry, Wayne State University, Detroit, MI 48202 (United States); Liu, Zhigang [Department of Biochemistry and Molecular Biology, School of Medicine, Wayne State University, Detroit, MI 48201 (United States)] [Department of Biochemistry and Molecular Biology, School of Medicine, Wayne State University, Detroit, MI 48201 (United States); Bencze, Krisztina Z. [Department of Chemistry, Fort Hays State University, Hays, KS 67601 (United States)] [Department of Chemistry, Fort Hays State University, Hays, KS 67601 (United States); Koupparis, Kyriacos [Department of Biochemistry and Molecular Biology, School of Medicine, Wayne State University, Detroit, MI 48201 (United States) [Department of Biochemistry and Molecular Biology, School of Medicine, Wayne State University, Detroit, MI 48201 (United States); Department of Chemistry, Wayne State University, Detroit, MI 48202 (United States); O’Connor, Carrie E.; Kovari, Iulia A. [Department of Biochemistry and Molecular Biology, School of Medicine, Wayne State University, Detroit, MI 48201 (United States)] [Department of Biochemistry and Molecular Biology, School of Medicine, Wayne State University, Detroit, MI 48201 (United States); Spaller, Mark R. [Department of Chemistry, Wayne State University, Detroit, MI 48202 (United States)] [Department of Chemistry, Wayne State University, Detroit, MI 48202 (United States); Kovari, Ladislau C., E-mail: kovari@med.wayne.edu [Department of Biochemistry and Molecular Biology, School of Medicine, Wayne State University, Detroit, MI 48201 (United States)

2013-09-06T23:59:59.000Z

397

Mechanistic insights into mode of action of potent natural antagonists of BACE-1 for checking Alzheimer’s plaque pathology  

SciTech Connect (OSTI)

Highlights: •Accumulation of A? plaques is one of the major pathology associated with Alzheimer’s disease. •Inhibition of ?-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. ?-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 ?-secretase enzyme of amyloidic pathway and are potent lead molecules against Alzheimer’s disease.

Dhanjal, Jaspreet Kaur [School of Biotechnology, Jawaharlal Nehru University, New Delhi 110067 (India)] [School of Biotechnology, Jawaharlal Nehru University, New Delhi 110067 (India); Goyal, Sukriti [Apaji Institute of Mathematics and Applied Computer Technology, Banasthali University, Tonk 304022, Rajasthan (India)] [Apaji Institute of Mathematics and Applied Computer Technology, Banasthali University, Tonk 304022, Rajasthan (India); Sharma, Sudhanshu [Department of Biotechnology, Delhi Technological University, New Delhi 110042 (India)] [Department of Biotechnology, Delhi Technological University, New Delhi 110042 (India); Hamid, Rabia [Department of Biochemistry, University of Kashmir, Srinagar 190006 (India)] [Department of Biochemistry, University of Kashmir, Srinagar 190006 (India); Grover, Abhinav, E-mail: abhinavgr@gmail.com [School of Biotechnology, Jawaharlal Nehru University, New Delhi 110067 (India)] [School of Biotechnology, Jawaharlal Nehru University, New Delhi 110067 (India)

2014-01-17T23:59:59.000Z

398

High-Throughput Genetic Analysis and Combinatorial Chiral Separations Based on Capillary Electrophoresis  

SciTech Connect (OSTI)

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.

Wenwan Zhong

2003-08-05T23:59:59.000Z

399

Solvation Free Energies of Alanine Peptides: The Effect of Flexibility  

SciTech Connect (OSTI)

The electrostatic (?Gel), cavity-formation (?Gvdw), and total (?G) solvation free energies for 10 alanine peptides ranging in length (n) from 1 to 10 monomers were calculated. The free energies were computed both with xed, extended conformations of the peptides and again for some of the peptides without constraints. The solvation free energies, ?Gel, ?Gvdw, and ?G, were found to be linear in n, with the slopes of the best-fit lines being gamma_el, gamma_vdw, and gamma, respectively. Both gamma_el and gamma were negative for fixed and flexible peptides, and gamma_vdw was negative for fixed peptides. That gamma_vdw was negative was surprising, as experimental data on alkanes, theoretical models, and MD computations on small molecules and model systems generally suggest that gamma_vdw should be positive. A negative gamma_vdw seemingly contradicts the notion that ?Gvdw drives the initial collapse of the protein when it folds by favoring conformations with small surface areas, but when we computed ?Gvdw for the flexible peptides, thereby allowing the peptides to assume natural ensembles of more compact conformations, gamma-vdw was positive. Because most proteins do not assume extended conformations, a ?Gvdw that increases with increasing surface area may be typical for globular proteins. An alternative hypothesis is that the collapse is driven by intramolecular interactions. We show that the intramolecular van der Waal's interaction energy is more favorable for the flexible than for the extended peptides, seemingly favoring this hypothesis, but the large fluctuations in this energy may make attributing the collapse of the peptide to this intramolecular energy difficult.

Kokubo, Hironori; Harris, Robert C.; Asthagiri, Dilip; Pettitt, Bernard M.

2013-12-03T23:59:59.000Z

400

Mechamisms of gas permeation through polymer membranes. Progress report, July 1, 1982-May 31, 1983  

SciTech Connect (OSTI)

The main objective of this study is to assess the validity of a free-volume model of gas permeation through rubbery polymer membranes. Such information is of importance for the development of new membrane processes for the separation of gas mixtures. Steady-state permeability coefficients for N/sub 2/O in polyethylene between 20 and 50/sup 0/C and at pressures up to 15 atm were found to be 45% higher (on the average) than values predicted by the free-volume model. The difference between the experimental and theoretical permeability coefficients for N/sub 2/O is about twice as large as observed with many other gases in polyethylene. Permeability, diffusion time-lags, and absorption measurements were made with n-C/sub 4/H/sub 10/ in poly(eta-butyl methacrylate) at 30/sup 0/C and subatmospheric pressures. The experimental time-lags agreed satisfactorily with values predicted by the free-volume model, using model parameters obtained from gas absorption measurements. However, the experimental permeability coefficients were substantially higher than the theoretical values. This may be due to a non-Fickian transport component because the measurements were made at only 3/sup 0/C above the glass transition temperature of the polymer. This study was recently extended to the solution and transport of gases and vapors in glassy polymers. Satisfactory agreement between experiment and theory was found for the solution, permeation, and diffusion of acetone, benzene, and methanol in ethyl cellulose and water vapor in poly(acrylonitrile) and for the solution of vinyl chloride monomer in poly(vinyl chloride). A generalized model of transport of small molecules in polymers has been developed. The model incorporates free-volume and dual-mode sorption concepts, and should be applicable both to rubbery and glassy polymers.

Stern, S.A.; Mauze, G.R.; Sampat, S.R.

1983-05-01T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
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401

Myotonic Dystrophy Type 1 RNA Crystal Structures Reveal Heterogeneous 1 × 1 Nucleotide UU Internal Loop Conformations  

SciTech Connect (OSTI)

RNA internal loops often display a variety of conformations in solution. Herein, we visualize conformational heterogeneity in the context of the 5'CUG/3'GUC repeat motif present in the RNA that causes myotonic dystrophy type 1 (DM1). Specifically, two crystal structures of a model DM1 triplet repeating construct, 5'r[{und UU}GGGC(C{und U}G){sub 3}GUCC]{sub 2}, refined to 2.20 and 1.52 {angstrom} resolution are disclosed. Here, differences in the orientation of the 5' dangling UU end between the two structures induce changes in the backbone groove width, which reveals that noncanonical 1 x 1 nucleotide UU internal loops can display an ensemble of pairing conformations. In the 2.20 {angstrom} structure, CUGa, the 5' UU forms a one hydrogen-bonded pair with a 5' UU of a neighboring helix in the unit cell to form a pseudoinfinite helix. The central 1 x 1 nucleotide UU internal loop has no hydrogen bonds, while the terminal 1 x 1 nucleotide UU internal loops each form a one-hydrogen bond pair. In the 1.52 {angstrom} structure, CUGb, the 5' UU dangling end is tucked into the major groove of the duplex. While the canonically paired bases show no change in base pairing, in CUGb the terminal 1 x 1 nucleotide UU internal loops now form two hydrogen-bonded pairs. Thus, the shift in the major groove induced by the 5' UU dangling end alters noncanonical base patterns. Collectively, these structures indicate that 1 x 1 nucleotide UU internal loops in DM1 may sample multiple conformations in vivo. This observation has implications for the recognition of this RNA, and other repeating transcripts, by protein and small molecule ligands.

Kumar, Amit; Park, HaJeung; Fang, Pengfei; Parkesh, Raman; Guo, Min; Nettles, Kendall W.; Disney, Matthew D. (Scripps)

2012-03-27T23:59:59.000Z

402

High-Spin Cobalt Hydrides for Catalysis  

SciTech Connect (OSTI)

Organometallic chemists have traditionally used catalysts with strong-field ligands that give low-spin complexes. However, complexes with a weak ligand field have weaker bonds and lower barriers to geometric changes, suggesting that they may lead to more rapid catalytic reactions. Developing our understanding of high-spin complexes requires the use of a broader range of spectroscopic techniques, but has the promise of changing the mechanism and/or selectivity of known catalytic reactions. These changes may enable the more efficient utilization of chemical resources. A special advantage of cobalt and iron catalysts is that the metals are more abundant and cheaper than those currently used for major industrial processes that convert unsaturated organic molecules and biofeedstocks into useful chemicals. This project specifically evaluated the potential of high-spin cobalt complexes for small-molecule reactions for bond rearrangement and cleavage reactions relevant to hydrocarbon transformations. We have learned that many of these reactions proceed through crossing to different spin states: for example, high-spin complexes can flip one electron spin to access a lower-energy reaction pathway for beta-hydride elimination. This reaction enables new, selective olefin isomerization catalysis. The high-spin cobalt complexes also cleave the C-O bond of CO2 and the C-F bonds of fluoroarenes. In each case, the detailed mechanism of the reaction has been determined. Importantly, we have discovered that the cobalt catalysts described here give distinctive selectivities that are better than known catalysts. These selectivities come from a synergy between supporting ligand design and electronic control of the spin-state crossing in the reactions.

Holland, Patrick L. [Yale University] [Yale University

2013-08-29T23:59:59.000Z

403

Inhibition of Survivin and Aurora B Kinase Sensitizes Mesothelioma Cells by Enhancing Mitotic Arrests  

SciTech Connect (OSTI)

Purpose: Survivin, a member of the inhibitor of apoptosis gene family, has also been shown to regulate mitosis. It binds Aurora B kinase and the inner centromere protein to form the chromosome passenger complex. Both Aurora B and survivin are overexpressed in many tumors. In this study, we examined whether irradiation affected survivin and Aurora B expression in mesothelioma cells, and how inhibition of these molecules affected radiosensitivity. Methods and Materials: ZM447439 and survivin antisense oligonucleotides were used to inhibit survivin and Aurora B kinase respectively. Western blot was performed to determine the expression of survivin, Aurora B, phosphorylated-histone H3 (Ser 10), and caspase cleavage. Multinucleated cells were counted using flow cytometry, and cell survival after treatment was determined using clonogenic assay. Results: At 3-Gy irradiation an increase was observed in levels of survivin and Aurora B as well as the kinase activity of Aurora B, with an increase in G2/M phase. The radiation-induced upregulation of these molecules was effectively attenuated by antisense oligonucleotides against survivin and a small-molecule inhibitor of Aurora B, ZM447439. Dual inhibition of survivin and Aurora B synergistically radiosensitized mesothelioma cells with a dose enhancement ratio of 2.55. This treatment resulted in increased formation of multinucleated cells after irradiation but did not increase levels of cleaved caspase 3. Conclusion: Inhibition of survivin and Aurora B induces mitotic cell arrest in mesothelioma cells after irradiation. These two proteins may be potential therapeutic targets for the enhancement of radiotherapy in malignant pleural mesothelioma.

Kim, Kwang Woon [Department of Radiation Oncology, Vanderbilt Ingram Cancer Center, Vanderbilt University School of Medicine, Nashville, TN (United States); Mutter, Robert W. [Department of Radiation Oncology, Vanderbilt Ingram Cancer Center, Vanderbilt University School of Medicine, Nashville, TN (United States); Willey, Christopher D. [Department of Radiation Oncology, Vanderbilt Ingram Cancer Center, Vanderbilt University School of Medicine, Nashville, TN (United States); Subhawong, Ty K. [Department of Radiation Oncology, University of Pennsylvania Health System, Philadelphia, PA (United States); Shinohara, Eric T. [Department of Radiology and Radiological Science, Johns Hopkins Hospital, Baltimore, MD (United States); Albert, Jeffrey M. [Department of Radiation Oncology, Vanderbilt Ingram Cancer Center, Vanderbilt University School of Medicine, Nashville, TN (United States); Ling Geng [Department of Radiation Oncology, Vanderbilt Ingram Cancer Center, Vanderbilt University School of Medicine, Nashville, TN (United States); Cao, Carolyn [Department of Radiation Oncology, Vanderbilt Ingram Cancer Center, Vanderbilt University School of Medicine, Nashville, TN (United States); Gi, Young Jin [Department of Surgical Oncology, Vanderbilt Ingram Cancer Center, Vanderbilt University School of Medicine, Nashville, TN (United States); Bo Lu [Department of Radiation Oncology, Vanderbilt Ingram Cancer Center, Vanderbilt University School of Medicine, Nashville, TN (United States)]. E-mail: bo.lu@vanderbilt.edu

2007-04-01T23:59:59.000Z

404

The PD-1/PD-L1 complex resembles the antigen-binding Fv domains of antibodies and T cell receptors  

SciTech Connect (OSTI)

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.

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)

2008-07-29T23:59:59.000Z

405

Zinc Oxide Modified with Benzylphosphonic Acids as Transparent Electrodes in Regular and Inverted Organic Solar Cell Structures  

E-Print Network [OSTI]

An approach is presented to modify the WF of solution-processed sol-gel derived ZnOover an exceptionally wide range of more than 2.3 eV. This approach relies on the formation of dense and homogeneous self-assembled monolayers based on phosphonic acids with different dipole moments. This allows us to apply ZnO as charge selective bottom electrodes in either regular or inverted solar cell structures, using P3HT:PCBM as the active layer. These devices compete with or even exceed the performance of the reference cell on ITO/PEDOT:PSS. Our finding challenges the current view that bottom electrodes in inverted solar cells need to be electron-blocking for good device performance.

Ilja Lange; Sina Reiter; Juliane Kniepert; Fortunato Piersimoni; Michael Paetzel; Jana Hildebrandt; Thomas Brenner; Stefan Hecht; Dieter Neher

2015-02-05T23:59:59.000Z

406

Artificial boundary conditions for stationary Navier-Stokes flows past bodies in the half-plane  

E-Print Network [OSTI]

We discuss artificial boundary conditions for stationary Navier-Stokes flows past bodies in the half-plane, for a range of low Reynolds numbers. When truncating the half-plane to a finite domain for numerical purposes, artificial boundaries appear. We present an explicit Dirichlet condition for the velocity at these boundaries in terms of an asymptotic expansion for the solution to the problem. We show a substantial increase in accuracy of the computed values for drag and lift when compared with results for traditional boundary conditions. We also analyze the qualitative behavior of the solutions in terms of the streamlines of the flow. The new boundary conditions are universal in the sense that they depend on a given body only through one constant, which can be determined in a feed-back loop as part of the solution process.

Boeckle, Christoph

2012-01-01T23:59:59.000Z

407

Preparation of fullerene/glass composites  

DOE Patents [OSTI]

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.

Mattes, B.R.; McBranch, D.W.; Robinson, J.M.; Koskelo, A.C.; Love, S.P.

1995-05-30T23:59:59.000Z

408

Inkjet printed ambipolar transistors and inverters based on carbon nanotube/zinc tin oxide heterostructures  

SciTech Connect (OSTI)

We report ambipolar field-effect transistors (FETs) consisting of inkjet printed semiconductor bilayer heterostructures utilizing semiconducting single-walled carbon nanotubes (SWCNTs) and amorphous zinc tin oxide (ZTO). The bilayer structure allows for electron transport to occur principally in the amorphous oxide layer and hole transport to occur exclusively in the SWCNT layer. This results in balanced electron and hole mobilities exceeding 2 cm{sup 2} V{sup ?1} s{sup ?1} at low operating voltages (<5?V) in air. We further show that the SWCNT-ZTO hybrid ambipolar FETs can be integrated into functional inverter circuits that display high peak gain (>10). This work provides a pathway for realizing solution processable, inkjet printable, large area electronic devices, and systems based on SWCNT-amorphous oxide heterostructures.

Kim, Bongjun; Jang, Seonpil; Dodabalapur, Ananth, E-mail: ananth.dodabalapur@engr.utexas.edu [Microelectronics Research Center, The University of Texas at Austin, Austin, Texas 78758 (United States); Department of Electrical and Computer Engineering, The University of Texas at Austin, Austin, Texas 78712 (United States); Geier, Michael L.; Prabhumirashi, Pradyumna L. [Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (United States); Hersam, Mark C. [Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (United States); Department of Chemistry, Northwestern University, Evanston, Illinois 60208 (United States); Department of Medicine, Northwestern University, Evanston, Illinois 60208 (United States)

2014-02-10T23:59:59.000Z

409

Wafer-scale solution-derived molecular gate dielectrics for low-voltage graphene electronics  

SciTech Connect (OSTI)

Graphene field-effect transistors are integrated with solution-processed multilayer hybrid organic-inorganic self-assembled nanodielectrics (SANDs). The resulting devices exhibit low-operating voltage (2?V), negligible hysteresis, current saturation with intrinsic gain >1.0 in vacuum (pressure?

Sangwan, Vinod K.; Jariwala, Deep; McMorrow, Julian J.; He, Jianting; Lauhon, Lincoln J. [Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (United States); Everaerts, Ken [Department of Chemistry, Northwestern University, Evanston, Illinois 60208 (United States); Grayson, Matthew [Department of Electrical Engineering and Computer Science, Northwestern University, Evanston, Illinois 60208 (United States); Marks, Tobin J., E-mail: t-marks@northwestern.edu, E-mail: m-hersam@northwestern.edu; Hersam, Mark C., E-mail: t-marks@northwestern.edu, E-mail: m-hersam@northwestern.edu [Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (United States); Department of Chemistry, Northwestern University, Evanston, Illinois 60208 (United States)

2014-02-24T23:59:59.000Z

410

LDRD Final Report: Capabilities for Uncertainty in Predictive Science.  

SciTech Connect (OSTI)

Predictive simulation of systems comprised of numerous interconnected, tightly coupled com-ponents promises to help solve many problems of scientific and national interest. Howeverpredictive simulation of such systems is extremely challenging due to the coupling of adiverse set of physical and biological length and time scales. This report investigates un-certainty quantification methods for such systems that attempt to exploit their structure togain computational efficiency. The traditional layering of uncertainty quantification aroundnonlinear solution processes is inverted to allow for heterogeneous uncertainty quantificationmethods to be applied to each component in a coupled system. Moreover this approachallows stochastic dimension reduction techniques to be applied at each coupling interface.The mathematical feasibility of these ideas is investigated in this report, and mathematicalformulations for the resulting stochastically coupled nonlinear systems are developed.3

Phipps, Eric T.; Eldred, Michael S.; Salinger, Andrew G.; Webster, Clayton G.

2008-10-01T23:59:59.000Z

411

Preparation of fullerene/glass composites  

DOE Patents [OSTI]

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.

Mattes, Benjamin R. (Santa Fe, NM); McBranch, Duncan W. (Santa Fe, NM); Robinson, Jeanne M. (Los Alamos, NM); Koskelo, Aaron C. (Los Alamos, NM); Love, Steven P. (Los Alamos, NM)

1995-01-01T23:59:59.000Z

412

Direct Observation of Room-Temperature Polar Ordering in Colloidal GeTe Nanocrystals  

SciTech Connect (OSTI)

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.

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.

2009-12-07T23:59:59.000Z

413

Polymer OLED White Light Development Program  

SciTech Connect (OSTI)

OSRAM Opto Semiconductors (OSRAM) successfully completed development, fabrication and characterization of the large area, polymer based white light OLED prototype at their OLED Research and Development (R&D) facility in San Jose, CA. The program, funded by the Department of Energy (DOE), consisted of three key objectives: (1) Develop new polymer materials and device architectures--in order to improve the performance of organic light emitters. (2) Develop processing techniques--in order to demonstrate and enable the manufacturing of large area, white light and color tunable, solid state light sources. (3) Develop new electronics and driving schemes for organic light sources, including color-tunable light sources. The key performance goals are listed. A world record efficiency of 25 lm/W was established for the solution processed white organic device from the significant improvements made during the project. However, the challenges to transfer this technology from an R&D level to a large tile format such as, the robustness of the device and the coating uniformity of large area panels, remain. In this regard, the purity and the blend nature of the materials are two factors that need to be addressed in future work. During the first year, OSRAM's Materials and Device group (M&D) worked closely with the major polymer material suppliers to develop the polymer emissive technology. M&D was successful in demonstrating a 7-8 lm/W white light source which was based on fluorescent materials. However, it became apparent that the major gains in efficiency could only be made if phosphorescent materials were utilized. Thus, in order to improve the performance of the resulting devices, the focus of the project shifted towards development of solution-processable phosphorescent light emitting diodes (PHOLEDs) and device architectures. The result is a higher efficiency than the outlined project milestone.

Homer Antoniadis; Vi-En Choong; Stelios Choulis; Brian Cumpston; Rahul Gupta; Mathew Mathai; Michael Moyer; Franky So

2005-12-19T23:59:59.000Z

414

Analysis of ABCB phosphoglycoproteins (PGPs) and their contribution to monocot biomass, structural stability, and productivity  

SciTech Connect (OSTI)

Efforts to manipulate production of plant secondary cell walls to improve the quality of biofuel feedstocks are currently limited by an inability to regulate the transport of small molecule components out of the cell. Plant ABCB p-glycoproteins are a small family of plasma membrane organic molecule transporters that have become primary targets for this effort, as they can potentially be harnessed to control the export of aromatic compounds and organic acids. However, unlike promiscuous mammalian ABCBs that function in multidrug resistance, all plant ABCB proteins characterized to date exhibit relatively narrow substrate specificity. Although ABCBs exhibit a highly conserved architecture, efforts to modify ABCB activity have been hampered by a lack of structural information largely because an eukaryotic ABCB protein crystal structure has yet to be obtained. Structure/ function analyses have been further impeded by the lack of a common heterologous expression system that can be used to characterize recombinant ABCB proteins, as many cannot be functionally expressed in S. cereviseae or other systems where proteins with analogous function can be readily knocked out. Using experimentally-determined plant ABCB substrate affinities and the crystal structure of the bacterial Sav1866 “half” ABC transporter, we have developed sequence/structure models for ABCBs that provide a testable context for mutational analysis of plant ABCB transporters. We have also developed a flexible heterologous expression system in Schizosaccharomyces pombe in which all endogenous ABC transporters have been knocked out. The effectiveness of this system for transport studies has been demonstrated by the successful functional expression all of the known PIN, AUX/LAX and ABCB auxin transporters. Our central hypothesis is that the domains of the ABCB proteins that we have identified as substrate docking sites and regulators of transport directionality can be altered or swapped to alter the transport characteristics of the proteins. We propose to combine computer modelling, mutational analyses, and complementation of well characterized Arabidopsis abcb4,14,and 19 mutants to elucidate ABCB function. The long term objective of this project is to enhance ABCB transport of cell wall components, to manipulate the direction of ABCB substrate transport, and, ultimately, to produce “designer” ABC transporters that can be used to modify plant feedstock quality.

Murphy, Angus Stuart [Purdue University] (ORCID:0000000156497413)

2014-09-23T23:59:59.000Z

415

Use of human stem cell derived cardiomyocytes to examine sunitinib mediated cardiotoxicity and electrophysiological alterations  

SciTech Connect (OSTI)

Sunitinib, an oral tyrosine kinase inhibitor approved to treat advanced renal cell carcinoma and gastrointestinal stroma tumor, is associated with clinical cardiac toxicity. Although the precise mechanism of sunitinib cardiotoxicity is not known, both the key metabolic energy regulator, AMP-activated protein kinase (AMPK), and ribosomal S 6 kinase (RSK) have been hypothesized as causative, albeit based on rodent models. To study the mechanism of sunitinib-mediated cardiotoxicity in a human model, induced pluripotent stem cell-derived cardiomyocytes (iPSC-CMs) having electrophysiological and contractile properties of native cardiac tissue were investigated. Sunitinib was cardiotoxic in a dose-dependent manner with an IC{sub 50} in the low micromolar range, observed by a loss of cellular ATP, an increase in oxidized glutathione, and induction of apoptosis in iPSC-CMs. Pretreatment of iPSC-CMs with AMPK activators AICAR or metformin, increased the phosphorylation of pAMPK-T172 and pACC-S79, but only marginally attenuated sunitinib mediated cell death. Furthermore, additional inhibitors of AMPK were not directly cytotoxic to iPSC-CMs up to 250 {mu}M concentrations. Inhibition of RSK with a highly specific, irreversible, small molecule inhibitor (RSK-FMK-MEA) did not induce cytotoxicity in iPSC-CMs below 250 {mu}M. Extensive electrophysiological analysis of sunitinib and RSK-FMK-MEA mediated conduction effects were performed. Taken together, these findings suggest that inhibition of AMPK and RSK are not a major component of sunitinib-induced cardiotoxicity. Although the exact mechanism of cardiotoxicity of sunitinib is not known, it is likely due to inhibition of multiple kinases simultaneously. These data highlight the utility of human iPSC-CMs in investigating the potential molecular mechanisms underlying drug-induced cardiotoxicity. -- Highlights: Black-Right-Pointing-Pointer Cytoxic effect of sunitinib on human stem cell derived cardiomyocytes Black-Right-Pointing-Pointer Sunitinib causes ATP depletion, LDH release, GSH oxidation, and apoptosis Black-Right-Pointing-Pointer In vitro effects of sunitinib include changes in beat rate and amplitude Black-Right-Pointing-Pointer Sunitinib inhibits hERG and Nav1.5. Black-Right-Pointing-Pointer AMPK and RSK do not mediate sunitinib cardiotoxicity.

Cohen, J.D., E-mail: jennifer.cohen@roche.com [Early and Investigative Safety, Nonclinical Safety, Hoffmann-La Roche, 340 Kingsland Street, Nutley, NJ 07110 (United States); Babiarz, J.E., E-mail: joshua.babiarz@roche.com [Early and Investigative Safety, Nonclinical Safety, Hoffmann-La Roche, 340 Kingsland Street, Nutley, NJ 07110 (United States); Abrams, R.M., E-mail: rory.abrams@roche.com [Early and Investigative Safety, Nonclinical Safety, Hoffmann-La Roche, 340 Kingsland Street, Nutley, NJ 07110 (United States); Guo, L., E-mail: liang.guo@roche.com [Early and Investigative Safety, Nonclinical Safety, Hoffmann-La Roche, 340 Kingsland Street, Nutley, NJ 07110 (United States); Kameoka, S., E-mail: sei.kameoka@roche.com [Early and Investigative Safety, Nonclinical Safety, Hoffmann-La Roche, 340 Kingsland Street, Nutley, NJ 07110 (United States); Chiao, E., E-mail: eric.chiao@roche.com [Early and Investigative Safety, Nonclinical Safety, Hoffmann-La Roche, 340 Kingsland Street, Nutley, NJ 07110 (United States); Taunton, J., E-mail: taunton@cmp.ucsf.edu [Howard Hughes Medical Institute, Cellular and Molecular Pharmacology, University California San Francisco, San Francisco, CA 94158 (United States); Kolaja, K.L., E-mail: kyle.kolaja@roche.com [Early and Investigative Safety, Nonclinical Safety, Hoffmann-La Roche, 340 Kingsland Street, Nutley, NJ 07110 (United States)

2011-11-15T23:59:59.000Z

416

Behind Every Good Metabolite there is a Great Enzyme (and perhaps a structure)  

SciTech Connect (OSTI)

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.

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.

2012-11-01T23:59:59.000Z

417

Understanding the role of ultra-thin polymeric interlayers in improving efficiency of polymer light emitting diodes  

SciTech Connect (OSTI)

Insertion of ultra-thin polymeric interlayers (ILs) between the poly(3,4-ethylenedioxythiophene):polystyrene sulphonate hole injection and poly(9,9-dioctylfluorene-alt-benzothiadiazole) (F8BT) light emission layers of polymer light emitting diodes (PLEDs) can significantly increase their efficiency. In this paper, we investigate experimentally a broad range of probable causes of this enhancement with an eye to determining which IL parameters have the most significant effects. The importance of hole injection and electron blocking was studied through varying the IL material (and consequently its electronic energy levels) for both PLED and hole-only diode structures. The role of IL conductivity was examined by introducing a varying level of charge-transfer doping through blending the IL materials with a strong electron-accepting small molecule in concentrations from 1% to 7% by weight. Depositing ILs with thicknesses below the exciton diffusion length of ?15?nm allowed the role of the IL as a physical barrier to exciton quenching to be probed. IL containing PLEDs was also fabricated with Lumation Green Series 1300 (LG 1300) light emission layers. On the other hand, the PLEDs were modeled using a 3D multi-particle Kinetic Monte Carlo simulation coupled with an optical model describing how light is extracted from the PLED. The model describes charge carrier transport and interactions between electrons, holes, singlets, and triplets, with the current density, luminance, and recombination zone (RZ) locations calculated for each PLED. The model shows F8BT PLEDs have a narrow charge RZ adjacent to the anode, while LG 1300 PLEDs have a wide charge RZ that is evenly distributed across the light emitting layer. Varying the light emitting layer from F8BT to Lumation Green Series 1300, we therefore experimentally examine the dependence of the IL function, specifically in regard to anode-side exciton quenching, on the location of the RZ. We found an exponential dependence of F8BT PLED luminance on the difference, ?, in the highest occupied to lowest unoccupied molecular orbital energy gap between the light emitting polymer and a semiconducting polymeric IL, with ? consequently the most important parameter determining efficiency. Understanding the exponential effect that wider energy gap IL materials have on exciton quenching may allow ? to be used to better guide PLED structure design.

Bailey, Jim; Wang, Xuhua; Bradley, Donal D. C.; Kim, Ji-Seon, E-mail: ji-seon.kim@imperial.ac.uk [Department of Physics and Centre for Plastic Electronics, South Kensington Campus, Imperial College London, London SW7 2AZ (United Kingdom); Wright, Edward N.; Walker, Alison B. [Department of Physics, University of Bath, Bath BA2 7AY (United Kingdom)

2014-05-28T23:59:59.000Z

418

Instrument development continues in Oak Ridge  

SciTech Connect (OSTI)

Peer review panels composed of 80 external scientists recently visited Oak Ridge National Laboratory (ORNL) to review almost 700 proposals for experiments on 23 instruments at the Spallation Neutron Source (SNS) and High Flux Isotope Reactor (HFIR). These were proposed for the time period from January-June 2012. About 40% of the proposals were approved for beam time and 20% were placed on an alternate list if time becomes available. The Hybrid Spectrometer HYSPEC at SNS began its commissioning in September 2011. HYSPEC is otpimized for studying low energy dynamics in single-crystal samples using a broad variety of sample environments, and is equipped with a polarization analysis capability. It is expected to be available for users on a limited basis in the second half of 2012. The detector tank of CORELLI has been installed on beamline 9 at SNS. Now that the tank is in place, banks of neutron detectors and boron carbide shielding will be installed around the interior. CORELLI is optimized to probe complex disorder in crystalline materials through diffuse scattering from single-crystal samples. It will begin commissioning in 2014. CORELLI is one of four instruments being developed under the SING II (SNS Instruments Next Generation II) project. The others are the Macromolecular Neutron Diffractometer (MANDI), the Vibrational Spectrometer (VISION, scheduled to begin commissioning in 2012), and the Time of Flight Ultra Small Angle Neutron Scattering Instrument (TOF-USANS). The single crystal neutron diffractometer IMAGINE, was deliverd to HFIR in October 2011. Preliminary testing has been carried out. IMAGINE will provide atomic resolution information on chemical, organic, metallo-organic and protein single crystals that will enable their chemical, physical and biological structure and function to be understood. This instrument will benefit scientists with interests in pharmaceuticals, minerals and other inorganic crystals, small molecules, molecular organo-metallic crystals and metal-organic frameworks (MOFs) molecular crystal structures. The quasi-Laue geometry, combined with a large solid angle detector, will enable rapid data collection from crystals with volume < 1mm{sup 1} and unit cell < 100 {angstrom}. Construction and installation of the optical system is in progress. Commissioning is expected to start in April 2012.

Ekkebus, Allen E [ORNL

2012-01-01T23:59:59.000Z

419

Molecular Dynamics - Solvated Interaction Energy Studies of Protein-Protein Interactions; The MP1-p14 Scaffolding Complex  

SciTech Connect (OSTI)

Using the MP1-p14 scaffolding complex from the mitogen-activated protein kinase signaling pathway as model system, we explored a structure-based computational protocol to probe and characterize binding affinity hot spots at protein-protein interfaces. Hot spots are located by virtual alanine-scanning consensus predictions over three different energy functions and two different single-structure representations of the complex. Refined binding affinity predictions for select hot-spot mutations are carried out by applying first-principle methods such as the molecular mechanics generalized Born surface area (MM-GBSA) and solvated interaction energy (SIE) to the molecular dynamics (MD) trajectories for mutated and wild-type complexes. Here, predicted hot-spot residues were actually mutated to alanine, and crystal structures of the mutated complexes were determined. Two mutated MP1-p14 complexes were investigated, the p14(Y56A)-mutated complex and the MP1(L63A, L65A)-mutated complex. Alternative ways to generate MD ensembles for mutant complexes, not relying on crystal structures for mutated complexes, were also investigated. The SIE function, fitted on protein-ligand binding affinities, gave absolute binding affinity predictions in excellent agreement with experiment and outperformed standard MM-GBSA predictions when tested on the MD ensembles of Ras-Raf and Ras-RalGDS protein-protein complexes. For wild-type and mutant MP1-p14 complexes, SIE predictions of relative binding affinities were supported by a yeast two-hybrid assay that provided semiquantitative relative interaction strengths. Results on the MP1-mutated complex suggested that SIE predictions deteriorate if mutant MD ensembles are approximated by just mutating the wild-type MD trajectory. The SIE data on the p14-mutated complex indicated feasibility for generating mutant MD ensembles from mutated wild-type crystal structure, despite local structural differences observed upon mutation. For energetic considerations, this would circumvent costly needs to produce and crystallize mutated complexes. The sensitized protein-protein interface afforded by the p14(Y56A) mutation identified here has practical applications in screening-based discovery of first-generation small-molecule hits for further development into specific modulators of the mitogen-activated protein kinase signaling pathway.

Cui,Q.; Sulea, T.; Schrag, J.; Munger, C.; Hung, M.; Naim, M.; Cygler, M.; Purisima, E.

2008-01-01T23:59:59.000Z

420

Final Technical Report "Catalytic Hydrogenation of Carbon Monoxide and Olefin Oxidation" Grant number : DE-FG02-86ER13615  

SciTech Connect (OSTI)

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.

Wayland, B.B.

2009-08-31T23:59:59.000Z

Note: This page contains sample records for the topic "roll-to-roll solution-processable small-molecule" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


421

A novel assessment of nefazodone-induced hERG inhibition by electrophysiological and stereochemical method  

SciTech Connect (OSTI)

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.

Shin, Dae-Seop; Park, Myoung Joo [Drug Discovery Platform Technology Research Group, Korea Research Institute of Chemical Technology, Daejeon (Korea, Republic of); Lee, Hyang-Ae [Korea Institute of Toxicology, Korea Research Institute of Chemical Technology, Daejeon (Korea, Republic of); Lee, Joo Yun; Chung, Hee-Chung; Yoo, Dae Seok; Chae, Chong Hak [Drug Discovery Platform Technology Research Group, Korea Research Institute of Chemical Technology, Daejeon (Korea, Republic of); Park, Sang-Joon [College of Veterinary Medicine, Kyungpook National University, Daegu (Korea, Republic of); Kim, Ki-Suk [Korea Institute of Toxicology, Korea Research Institute of Chemical Technology, Daejeon (Korea, Republic of); Bae, Myung Ae, E-mail: mbae@krict.re.kr [Drug Discovery Platform Technology Research Group, Korea Research Institute of Chemical Technology, Daejeon (Korea, Republic of)

2014-02-01T23:59:59.000Z

422

Initiation of the TLR4 signal transduction network : deeper understanding for better therapeutics.  

SciTech Connect (OSTI)

The innate immune system represents our first line of defense against microbial pathogens, and in many cases is activated by recognition of pathogen cellular components (dsRNA, flagella, LPS, etc.) by cell surface membrane proteins known as toll-like receptors (TLRs). As the initial trigger for innate immune response activation, TLRs also represent a means by which we can effectively control or modulate inflammatory responses. This proposal focused on TLR4, which is the cell-surface receptor primarily responsible for initiating the innate immune response to lipopolysaccharide (LPS), a major component of the outer membrane envelope of gram-negative bacteria. The goal was to better understand TLR4 activation and associated membrane proximal events, in order to enhance the design of small molecule therapeutics to modulate immune activation. Our approach was to reconstitute the receptor in biomimetic systems in-vitro to allow study of the structure and dynamics with biophysical methods. Structural studies were initiated in the first year but were halted after the crystal structure of the dimerized receptor was published early in the second year of the program. Methods were developed to determine the association constant for oligomerization of the soluble receptor. LPS-induced oligomerization was observed to be a strong function of buffer conditions. In 20 mM Tris pH 8.0 with 200 mM NaCl, the onset of receptor oligomerization occurred at 0.2 uM TLR4/MD2 with E coli LPS Ra mutant in excess. However, in the presence of 0.5 uM CD14 and 0.5 uM LBP, the onset of receptor oligomerization was observed to be less than 10 nM TLR4/MD2. Several methods were pursued to study LPS-induced oligomerization of the membrane-bound receptor, including CryoEM, FRET, colocalization and codiffusion followed by TIRF, and fluorescence correlation spectroscopy. However, there approaches met with only limited success.

Branda, Steven S. (Sandia National Laboratories, Livermore, CA); Hayden, Carl C. (Sandia National Laboratories, Livermore, CA); Sherman, Michael Y. (University of Texas Medical Branch, Galveston, TX); Sasaki, Darryl Yoshio (Sandia National Laboratories, Livermore, CA); Sale, Kenneth L. (Sandia National Laboratories, Livermore, CA); Kent, Michael Stuart

2010-09-01T23:59:59.000Z

423

Diffusion through Carbon Nanotube Semipermeable membranes  

SciTech Connect (OSTI)

The goal of this project is to measure transport through CNTs and study effects of confinement at molecular scale. This work is motivated by several simulation papers in high profile journals that predict significantly higher transport rates of gases and liquids through carbon nanotubes as compared with similarly-sized nanomaterials (e.g. zeolites). The predictions are based on the effects of confinement, atomically smooth pore walls and high pore density. Our work will provide the first measurements that would compare to and hopefully validate the simulations. Gas flux is predicted to be >1000X greater for SWNTs versus zeolitesi. A high flux of 6-30 H2O/NT/ns {approx} 8-40 L/min for a 1cm{sup 2} membrane is also predicted. Neutron diffraction measurements indicate existence of a 1D water chain within a cylindrical ice sheet inside carbon nanotubes, which is consistent with the predictions of the simulation. The enabling experimental platform that we are developing is a semipermeable membrane made out of vertically aligned carbon nanotubes with gaps between nanotubes filled so that the transport occurs through the nanotubes. The major challenges of this project included: (1) Growth of CNTs in the suitable vertically aligned configuration, especially the single wall carbon nanotubes; (2) Development of a process for void-free filling gaps between CNTs; and (3) Design of the experiments that will probe the small amounts of analyte that go through. Knowledge of the behavior of water upon nanometer-scale confinement is key to understanding many biological processes. For example, the protein folding process is believed to involve water confined in a hydrophobic environment. In transmembrane proteins such as aquaporins, water transport occurs under similar conditions. And in fields as far removed as oil recovery and catalysis, an understanding of the nanoscale molecular transport occurring within the nanomaterials used (e.g. zeolites) is the key to process optimization. Furthermore, advancement of many emerging nanotechnologies in chemistry and biology will undoubtedly be aided by an understanding confined water transport, particularly the details of hydrogen bonding and solvation that become crucial on this length scale. We can envision several practical applications for our devices, including desalination, gas separations, dialysis, and semipermeable fabrics for protection against CW agents etc. The single wall carbon nanotube membranes will be the key platform for applications because they will allow high transport rates of small molecules such as water and eliminate solvated ions or CW agents.

Bakajin, O

2006-02-13T23:59:59.000Z

424

Novel wide band gap materials for highly efficient thin film tandem solar cells  

SciTech Connect (OSTI)

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 PV�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.

Brian E. Hardin, Stephen T. Connor, Craig H. Peters

2012-06-11T23:59:59.000Z

425

National Utility Financial Statement model (NUFS). Volume I of III: Model overview and description. Final report  

SciTech Connect (OSTI)

The National Utility Financial Statement (NUFS) model which takes the output for the electric utility sector from the Midterm Energy Forecasting System (MEFS) model and forecasts electric utility financial statements is described. NUFS forecasts separately for public and investor owned utilities, the following tables for each region on an annual basis: income statement; balance sheet; sources and uses of funds; development of revenue requirement on an annual basis; reconciliation of tax expenses, current taxes and income taxes at a 46% statutory rate; interest coverage; external financing as a percent of total uses of funds; AFUDC as a percentage of total uses of funds; book value and market to book rate; dividends per share; and actual return on equity. In addition, NUFS has been designed to supply inputs to the MEFS iterative solution process. The first such input is the fixed charge rates for each plant type. This quantity is used to form the objective function for the MEFS electric utility model. The second set of inputs are for the existing MEFS electricity price forecasting module. These inputs are referred to as pricing coefficients and old money revenue requirements.

Not Available

1981-10-29T23:59:59.000Z

426

Fe{sub 3}O{sub 4} and CdS based bifunctional core–shell nanostructure  

SciTech Connect (OSTI)

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.

Joseph, Joshy; Nishad, K.K.; Sharma, M.; Gupta, D.K. [Department of Physics, Barkatullah University, Bhopal 462026, MP (India)] [Department of Physics, Barkatullah University, Bhopal 462026, MP (India); Singh, R.R. [ITM University, NH 75, Jhansi Road, Gwalior 474001, MP (India)] [ITM University, NH 75, Jhansi Road, Gwalior 474001, MP (India); Pandey, R.K., E-mail: prof.rkpandey@gmail.com [ITM University, NH 75, Jhansi Road, Gwalior 474001, MP (India)

2012-06-15T23:59:59.000Z

427

On the Origin and Implications of Li$_2$O$_2$ Toroid Formation in Nonaqueous Li-O$_2$ Batteries  

E-Print Network [OSTI]

The lithium-air (Li-O$_2$) battery has received enormous attention as a possible alternative to current state-of-the-art rechargeable Li-ion batteries given their high theoretical specific energy. However, the maximum discharge capacity in nonaqueous Li-O$_2$ batteries is limited to a small fraction of its theoretical value due to the insulating nature of lithium peroxide, Li$_2$O$_2$, the battery$'$s primary discharge product. In this work, we show that the inclusion of trace amounts of electrolyte additives, such as H$_2$O, significantly improve the capacity of the Li-O$_2$ battery. These additives trigger a solution-based growth mechanism due to their solvating properties, thereby circumventing the Li$_2$O$_2$ conductivity limitation. Experimental observations and a growth model imply that this solution mechanism is responsible for Li$_2$ toroid formation. We present a general formalism describing an additive$'$s tendency to trigger the solution process, providing a rational design route for electrolytes t...

Aetukuri, Nagaphani B; García, Jeannette M; Krupp, Leslie E; Viswanathan, Venkatasubramanian; Luntz, Alan C

2014-01-01T23:59:59.000Z

428

Enhanced photovoltaic performance of nanocrystalline CdTe/ZnO solar cells using sol-gel ZnO and positive bias treatment  

SciTech Connect (OSTI)

The effect of doping and porosity of the n-type ZnO layer on the performance of solution-processed, sintered p-CdTe/n-ZnO nanocrystal photovoltaic (PV) devices is investigated. Amorphous sol-gel ZnO is found to be the best candidate with overall energy conversion efficiencies above 8% obtained if the ZnO is also indium doped. We demonstrate that when such PV devices are left under forward bias (in dark or light), the device efficiency values are raised to at least 9.8%, due to a substantially increased open-circuit voltage and fill-factor. This drastic enhancement is attributed to improved band alignment at the ITO/CdTe interface. The forward-bias treatment is slowly reversed over a period of days to weeks on standing under open circuit conditions, but is readily restored with further voltage treatment. The moderate processing conditions and high efficiency of such devices demonstrate that nanocrystal-based systems are a promising technology for photovoltaics.

MacDonald, B. I. [CSIRO Materials Science and Engineering, Bayview Avenue, Clayton, Victoria 3168 (Australia); School of Chemistry and Bio21 Institute, The University of Melbourne, Parkville, Victoria 3010 (Australia); Della Gaspera, E.; Watkins, S. E.; Jasieniak, J. J., E-mail: Jacek.Jasieniak@csiro.au [CSIRO Materials Science and Engineering, Bayview Avenue, Clayton, Victoria 3168 (Australia); Mulvaney, P. [School of Chemistry and Bio21 Institute, The University of Melbourne, Parkville, Victoria 3010 (Australia)

2014-05-14T23:59:59.000Z

429

High Yield Synthesis of Mesoscopic Conductive and Dispersible Carbon Nanostructures via Ultrasonication of Commercial Precursors  

SciTech Connect (OSTI)

The need to produce large quantities of graphenic materials displaying excellent conductivity, thermal resistance, and tunable properties for industrial applications has spurred interest in new techniques for exfoliating graphite. In this paper, sonication-assisted exfoliation of graphitic precursors in the presence of chloroform is shown to produce chemically and structurally unique exfoliated graphitic materials in high yields. These exfoliated graphites, referred to as mesographite and mesographene, respectively, exhibit unique properties which depend on the number of layers and exfoliation conditions. Structural characterization of mesographene reveals the presence of nanoscale two-dimensional graphene layers, and threedimensional carbon nanostructures sandwiched between layers, similar to those found in ball-milled and intercalated graphites. The conductivities of mesographite and mesographene are 2700 and 2000 S/m, respectively, indicating high conductivity despite flake damage. Optical absorption measurements of mesographite sonicated in various solvents showed significant changes in dispersion characteristics, and also indicated significant changes to mesoscopic colloidal behavior. A mechanism for functionalization and formation of capped carbon nanostructures is proposed by integrating the chemical and structural characterization in relation to the various carbon structures observed by electron microscopy. Composites based on common polymers were prepared by solution processing, and changes in thermal properties indicate improved dispersion of mesographite in polar polymers.

Srivastava, Vikram K [ORNL] [ORNL; Quinlan, Ronald [ORNL] [ORNL; Agapov, Alexander L [ORNL] [ORNL; Kisliuk, Alexander [ORNL] [ORNL; Bhat, Gajanan [ORNL] [ORNL; Mays, Jimmy [University of Tennessee, Knoxville (UTK)] [University of Tennessee, Knoxville (UTK)

2014-01-01T23:59:59.000Z

430

Photocatalytic degradation of methyl orange dye in water solutions in the presence of MWCNT/TiO{sub 2} composites  

SciTech Connect (OSTI)

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.

Da Dalt, S., E-mail: silvana.da.dalt@ufrgs.br [Department of Material, Federal University of Rio Grande do Sul, Av. Osvaldo Aranha 99, Laboratory 705C, ZIP 90035-190, Porto Alegre, RS (Brazil); Alves, A.K.; Bergmann, C.P. [Department of Material, Federal University of Rio Grande do Sul, Av. Osvaldo Aranha 99, Laboratory 705C, ZIP 90035-190, Porto Alegre, RS (Brazil)

2013-05-15T23:59:59.000Z

431

Green route synthesis of high quality CdSe quantum dots for applications in light emitting devices  

SciTech Connect (OSTI)

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.

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)

2012-05-15T23:59:59.000Z

432

Mixed-Matric Membranes for CO2 and H2 Gas Separations Using Metal-Organic Framework and Mesoporus Hybrid Silicas  

SciTech Connect (OSTI)

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.

Inga Musselman; Kenneth Balkus, Jr.; John Ferraris

2009-01-07T23:59:59.000Z

433

Theoretical Studies in Heterogenous Catalysis: Towards a Rational Design of Novel Catalysts for Hydrodesulfurization and Hydrogen Production  

SciTech Connect (OSTI)

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

Rodriguez,J.A.; Liu, P.

2008-10-01T23:59:59.000Z

434

Drama in Dynamics: Boom, Splash, and Speed  

SciTech Connect (OSTI)

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.

Heather Marie Netzloff

2004-12-19T23:59:59.000Z

435

DHS Internship Summary-Crystal Assembly at Different Length Scales  

SciTech Connect (OSTI)

I was part of a project in which in situ atomic force microscopy (AFM) was used to monitor growth and dissolution of atomic and colloidal crystals. At both length scales, the chemical environment of the system greatly altered crystal growth and dissolution. Calcium phosphate was used as a model system for atomic crystals. A dissolution-reprecipitation reaction was observed in this first system, involving the conversion of brushite (DCPD) to octacalcium phosphate (OCP). In the second system, polymeric colloidal crystals were dissolved in an ionic solvent, revealing the underlying structure of the crystal. The dissolved crystal was then regrown through an evaporative step method. Recently, we have also found that colloids can be reversibly deposited in situ onto an ITO (indium tin oxide) substrate via an electrochemistry setup. The overall goal of this project was to develop an understanding of the mechanisms that control crystallization and order, so that these might be controlled during material synthesis. Controlled assembly of materials over a range of length scales from molecules to nanoparticles to colloids is critical for designing new materials. In particular, developing materials for sensor applications with tailorable properties and long range order is important. In this work, we examine two of these length scales: small molecule crystallization of calcium phosphate (whose crystal phases include DCPD, OCP, and HAP) and colloidal crystallization of Poly(methyl methacrylate) beads. Atomic Force Microscopy is ideal for this line of work because it allows for the possibility of observing non-conducting samples in fluid during growth with high resolution ({approx} 10 nm). In fact, during atomic crystal growth one can observe changes in atomic steps, and with colloidal crystals, one can monitor the individual building blocks of the crystal. Colloids and atoms crystallize under the influence of different forces acting at different length scales as seen in Table 1. In particular, molecular crystals, which are typically dominated by ionic and covalent bonding, are an order of magnitude more strongly bonded than colloidal crystals. In molecular crystals, ordering is driven by the interaction potentials between molecules. By contrast, colloidal assembly is a competition between the repulsive electrostatic forces that prevent aggregation in solution (due to surface charge), and short-range van der Waals and entropic forces that leads to ordering. Understanding atomic crystallization is fundamentally important for fabrication of tailorable crystalline materials, for example for biological or chemical sensors. The transformation of brushite to OCP not only serves as a model system for atomic crystal growth (applicable to many other crystal growth processes), but is also important in bone cements. Colloidal crystals have unique optical properties which respond to chemical and mechanical stimuli, making them very important for sensing applications. The mechanism of colloidal crystal assembly is thus fundamentally important. Our in situ dissolution and regrowth experiments are one good method of analyzing how these crystals pack under different conditions and how defect sites are formed and filled. In these experiments, a silica additive was used to strengthen the colloidal crystal during initial assembly (ex situ) and to increase domain size and long range order. Reversible electrodeposition of colloids onto a conductive substrate (ITO in our case) is another system which can further our knowledge of colloidal assembly. This experiment holds promise of allowing in situ observation of colloidal crystal growth and the influence of certain additives on crystal order. The ultimate goal would be to achieve long range order in these crystals by changing the surface charge or the growth environment.

Mishchenko, L

2009-08-06T23:59:59.000Z

436

Colloquium and Report on Systems Microbiology: Beyond Microbial Genomics  

SciTech Connect (OSTI)

The American Academy of Microbiology convened a colloquium June 4-6, 2004 to confer about the scientific promise of systems microbiology. Participants discussed the power of applying a systems approach to the study of biology and to microbiology in particular, specifics about current research efforts, technical bottlenecks, requirements for data acquisition and maintenance, educational needs, and communication issues surrounding the field. A number of recommendations were made for removing barriers to progress in systems microbiology and for improving opportunities in education and collaboration. Systems biology, as a concept, is not new, but the recent explosion of genomic sequences and related data has revived interest in the field. Systems microbiology, a subset of systems biology, represents a different approach to investigating biological systems. It attempts to examine the emergent properties of microorganisms that arise from the interplay of genes, proteins, other macromolecules, small molecules, organelles, and the environment. It is these interactions, often nonlinear, that lead to the emergent properties of biological systems that are generally not tractable by traditional approaches. As a complement to the long-standing trend toward reductionism, systems microbiology seeks to treat the organism or community as a whole, integrating fundamental biological knowledge with genomics, metabolomics, and other data to create an integrated picture of how a microbial cell or community operates. Systems microbiology promises not only to shed light on the activities of microbes, but will also provide biology the tools and approaches necessary for achieving a better understanding of life and ecosystems. Microorganisms are ideal candidates for systems biology research because they are relatively easy to manipulate and because they play critical roles in health, environment, agriculture, and energy production. Potential applications of systems microbiology research range from improvements in the management of bacterial infections to the development of commercial-scale microbial hydrogen generation. A number of technical challenges must be met to realize the potential of systems microbiology. Development of a new, comprehensive systems microbiology database that would be available to the entire research community was identified as the single most critical need. Other challenges include difficulties in measuring single-cell parameters, limitations in identifying and measuring metabolites and other products, the inability to cultivate diverse microbes, limits on data accessibility, computational limitations associated with data integration, the lack of sufficient functional gene annotations, needs for quantitative proteomics, and the inapplicability of current high throughput methods to all areas of systems microbiology. Difficulties have also been encountered in acquiring the necessary data, assuring the quality of that data, and in making data available to the community in a useful format. Problems with data quality assurance and data availability could be partially offset by launching a dedicated systems microbiology database. To be of greatest value to the field, a database should include systems data from all levels of analysis, including sequences, microarray data, proteomics data, metabolite measurements, data on protein-protein or protein-nucleic interactions, carbohydrate and small RNA profiles, information on cell surface markers, and appropriate supporting data. Regular updates of these databases and adherence to agreed upon data format standards are critical to the success of these resources. It was recommended that educational requirements for undergraduate and graduate students in microbiology be amended to better prepare the next generation of researchers for the quantitative requirements of applying systems microbiology methods in their work. Systems microbiology research is too complex to be the sole property of any single academic discipline. The contributions of microbiologists, computer scientists, control th

Merry R. Buckley

2004-12-13T23:59:59.000Z

437

High Efficiency, Illumination Quality OLEDs for Lighting  

SciTech Connect (OSTI)

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 temp

Joseph Shiang; James Cella; Kelly Chichak; Anil Duggal; Kevin Janora; Chris Heller; Gautam Parthasarathy; Jeffery Youmans; Joseph Shiang

2008-03-31T23:59:59.000Z

438

Summary of Tests to Determine Effectiveness of Gelatin Strike on SS{ampersand}C Dissolver Solutions  

SciTech Connect (OSTI)

The solutions from the dissolution of sand, slag, and crucible (SS&C) material are sufficiently different from previous solutions processed via the F-Canyon Purex process that the effectiveness of individual process steps needed to be ascertained. In this study, the effectiveness of gelatin strike was tested under a variety of conditions. Specifically, several concentrations of silica, fluoride, nitric acid (HNO{sub 3}), boric acid (H{sub 3}BO{sub 3}), and aluminium nitrate nonahydrate (ANN) were studied. The disengagement times of surrogate and plant SS&C dissolver solutions from plant solvent also were measured. The results of the tests indicate that gelatin strike does not coagulate the silica at the low concentration of silica ({tilde 30} ppm) expected in the SS&C dissolver solutions because the silicon is complexed with fluoride ions (e.g., SiF{sub 6}{sup -2}). The silicon fluoride complex is expected to remain with the aqueous phase during solvent extraction. The disengagement times of the dissolver solutions from the plant solvent were not affected by the presence of low concentrations of silica and no third phase formation was observed in the disengagement phase with the low silica concentrations. Tests of surrogate SS&C dissolver solutions with higher concentration of silica (less than 150 ppm) did show that gelatin strike followed by centrifugation resulted in good phase disengagement of the surrogate SS{ampersand}C dissolver solution from the plant dissolver solution. At the higher silica concentrations, there is not sufficient fluoride to complex with the silica, and the silica must be entrained by the gelatin and removed from the dissolver solution prior to solvent extraction.

Murray, A.M. [Westinghouse Savannah River Company, AIKEN, SC (United States); Karraker, D.G.

1998-05-01T23:59:59.000Z

439

Three-Dimensional Composite Nanostructures for Lean NOx Emission Control  

SciTech Connect (OSTI)

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.

Gao, Pu-Xian

2013-07-31T23:59:59.000Z

440

Criticality and axial offset searches based on the integrated neutron balance approach  

SciTech Connect (OSTI)

Criticality and axial offset (AO) searches are key features in the simulation of plant operation procedures. Typically, the dedicated algorithms consist of either a Newton method or a secant method that features the successive computation of difference quotients to be used as derivatives. Within this context, computational robustness and efficiency are of paramount importance. This applies in particular to when the variations imposed during the search are spatially heterogeneous, such as in the case of tuning control rod positions for achieving target AO. In order to optimize this kind of search capability in AREVA NP's reactor code ARTEMIS in accordance with this design principle, a generalized approach has been implemented that harmonizes very well numerically with the overall multi-physics iterative solution process. As embedded in the latter, the new neutronic integral re-balancing approach is defined through periodic whole-core space-energy integrations of the principal terms in the core-integrated process-rate balance terms (i.e. neutron absorption, production and leakage). This procedure yields sequences of single zero-dimensional equations from which the chosen tuning parameters can be solved directly in dependence of the imposed (and systematically fixed) values for the response quantities k{sub eff} and/or AO. The converged result of the iteration sequence of successively obtained search parameter values is final in terms of being fully consistent with the entire set of multi-physics equations while enabling the accurate fulfillment of the target response value. The k etc and AO searches can be pursued simultaneously. Judging from the results of pursued verifications, the neutronic integral re-balancing approach fulfils the above-mentioned expectations convincingly. Specific verification examples are presented, such as the determination of the insertion depth of a critical control bank, a double search on target criticality and target AO by adjusting the boron concentration and the position of a control bank, and a critical power search during reactor cycle stretch out. (authors)

Dall'Osso, A. [AREVA NP Tour AREVA, 92084 Paris La Defense Cedex (France); Van Geemert, R. [AREVA GmbH, Paul Gossenstrasse 100, D-91058 Erlangen (Germany)

2013-07-01T23:59:59.000Z

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441

Performance optimization of solar cells based on colloidal lead sulfide nanocrystals  

SciTech Connect (OSTI)

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%.

Ulfa, Maria, E-mail: mu.ulfa@gmail.com [Department of Physics, Bandung Institute of Technology (ITB), Jalan Ganesha 10 Bandung 40132, Bandung (Indonesia)

2014-02-24T23:59:59.000Z

442

High performance transistors via aligned polyfluorene-sorted carbon nanotubes  

SciTech Connect (OSTI)

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.

Brady, Gerald J.; Joo, Yongho; Singha Roy, Susmit; Gopalan, Padma; Arnold, Michael S., E-mail: msarnold@wisc.edu [Department of Materials Science and Engineering, University of Wisconsin-Madison, 1509 University Avenue, Madison, Wisconsin 53706 (United States)

2014-02-24T23:59:59.000Z

443

A Novel Algorithm for Solving the Multidimensional Neutron Transport Equation on Massively Parallel Architectures  

SciTech Connect (OSTI)

We employ the Integral Transport Matrix Method (ITMM) as the kernel of new parallel solution methods for the discrete ordinates approximation of the within-group neutron transport equation. The ITMM abandons the repetitive mesh sweeps of the traditional source iterations (SI) scheme in favor of constructing stored operators that account for the direct coupling factors among all the cells' fluxes and between the cells' and boundary surfaces' fluxes. The main goals of this work are to develop the algorithms that construct these operators and employ them in the solution process, determine the most suitable way to parallelize the entire procedure, and evaluate the behavior and parallel performance of the developed methods with increasing number of processes, P. The fastest observed parallel solution method, Parallel Gauss-Seidel (PGS), was used in a weak scaling comparison with the PARTISN transport code, which uses the source iteration (SI) scheme parallelized with the Koch-baker-Alcouffe (KBA) method. Compared to the state-of-the-art SI-KBA with diffusion synthetic acceleration (DSA), this new method- even without acceleration/preconditioning-is completitive for optically thick problems as P is increased to the tens of thousands range. For the most optically thick cells tested, PGS reduced execution time by an approximate factor of three for problems with more than 130 million computational cells on P = 32,768. Moreover, the SI-DSA execution times's trend rises generally more steeply with increasing P than the PGS trend. Furthermore, the PGS method outperforms SI for the periodic heterogeneous layers (PHL) configuration problems. The PGS method outperforms SI and SI-DSA on as few as P = 16 for PHL problems and reduces execution time by a factor of ten or more for all problems considered with more than 2 million computational cells on P = 4.096.

Azmy, Yousry

2014-06-10T23:59:59.000Z

444

DHS Summer Student Project Report  

SciTech Connect (OSTI)

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

Kawamoto, S

2005-08-19T23:59:59.000Z

445

Flow-Solution-Liquid-Solid Growth of Semiconductor Nanowires: A Novel Approach for Controlled Synthesis  

SciTech Connect (OSTI)

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.

Hollingsworth, Jennifer A. [Los Alamos National Laboratory; Palaniappan, Kumaranand [Los Alamos National Laboratory; Laocharoensuk, Rawiwan [National Science and Technology Center, Thailand; Smith, Nickolaus A. [Los Alamos National Laboratory; Dickerson, Robert M. [Los Alamos National Laboratory; Casson, Joanna L. [Los Alamos National Laboratory; Baldwin, Jon K. [Los Alamos National Laboratory

2012-06-07T23:59:59.000Z

446

Fundamental mechanisms of micromachine reliability  

SciTech Connect (OSTI)

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.

DE BOER,MAARTEN P.; SNIEGOWSKI,JEFFRY J.; KNAPP,JAMES A.; REDMOND,JAMES M.; MICHALSKE,TERRY A.; MAYER,THOMAS K.

2000-01-01T23:59:59.000Z

447

LITERATURE REVIEWS TO SUPPORT ION EXCHANGE TECHNOLOGY SELECTION FOR MODULAR SALT PROCESSING  

SciTech Connect (OSTI)

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

King, W

2007-11-30T23:59:59.000Z