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1

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

SciTech Connect

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

Solution processable organic polymers and small molecules for bulk-heterojunction solar cells: A review  

Science Conference Proceedings (OSTI)

Solution processed bulk heterojunction (BHJ) organic solar cells (OSCs) have gained wide interest in past few years and are established as one of the leading next generation photovoltaic technologies for low cost power production. Power conversion efficiencies up to 6% and 6.5% have been reported in the literature for single layer and tandem solar cells, respectively using conjugated polymers. A recent record efficiency about 8.13% with active area of 1.13 cm{sup 2} has been reported. However Solution processable small molecules have been widely applied for photovoltaic (PV) devices in recent years because they show strong absorption properties, and they can be easily purified and deposited onto flexible substrates at low cost. Introducing different donor and acceptor groups to construct donor--acceptor (D--A) structure small molecules has proved to be an efficient way to improve the properties of organic solar cells (OSCs). The power conversion efficiency about 4.4 % has been reported for OSCs based on the small molecules. This review deals with the recent progress of solution processable D--A structure small molecules and discusses the key factors affecting the properties of OSCs based on D--A structure small molecules: sunlight absorption, charge transport and the energy level of the molecules.

Sharma, G. D. [Physics Department, Molecular Electronic and Optoelectronic Device Laboratory JNV University, Jodhpur (Raj.) 342005 (India)

2011-10-20T23:59:59.000Z

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

Continuous roll-to-roll a-Si photovoltaic manufacturing technology  

DOE Green Energy (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

5

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

DOE Green Energy (OSTI)

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

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

1994-06-01T23:59:59.000Z

6

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

7

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

Science Conference Proceedings (OSTI)

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

Park, Yong-Seok; Kim, Han-Ki [Department of Display Materials Engineering, Kyung Hee University, 1 Seochoen-dong, Yongin-si, Gyeonggi-do 446-701 (Korea, Republic of)

2010-01-15T23:59:59.000Z

8

Continuous roll-to-roll a-Si photovoltaic manufacturing technology. Annual subcontractor report, 1 April 1992--31 March 1993  

DOE Green Energy (OSTI)

This report describes work done under a 3-year program to advance ECD`s roll-to-roll, triple-junction photovoltaic manufacturing technologies, to reduce the module production costs, to increase the stabilized module performance, and to expand commercial capacity utilizing ECD technology. The specific 3-year goal is to develop advanced large-scale manufacturing technology incorporating ECD`s earlier research advances with the capability of producing modules with stable 11% efficiency at a cost of approximately $1.00 per peak watt. Accomplishments during Phase 1 included: (1) ECD successfully incorporated a high-performance Ag/metal-oxide back-reflector system into its continuous roll-to-roll commercial production operation. (2) High-quality a-Si-Ge narrow-band-gap solar cells were incorporated into the manufacturing. (3) ECD demonstrated the continuous roll-to-roll production of high-efficiency, triple-junction, two-band-gap solar cells consistently and uniformly throughout a 762-m (2500-ft) run with high yield. (4) ECD achieved 11.1% initial sub-cell efficiency of triple-junction, two-band-gap a-Si alloy solar cells in the production line. (5) The world`s first 0.37-m{sup 2} (4-ft{sup 2}) PV modules were produced utilizing triple-junction spectrum-splitting solar cells manufactured in the production line. (6) As a result of process optimization to reduce the layer thickness and to improve the gas utilization, ECD achieved a 77% material cost reduction for germane and 58% reduction for disilane. Additionally, ECD developed a new low-cost module that saves approximately 30% in assembly material costs.

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

1993-12-01T23:59:59.000Z

9

Efficiency and Throughput Advances in Continuous Roll-to-Roll a-Si Alloy PV Manufacturing Technology: Final Subcontract Report, 22 June 1998 -- 5 October 2001  

DOE Green Energy (OSTI)

This report describes a roll-to-roll triple-junction amorphous silicon alloy PV manufacturing technology developed and commercialized by Energy Conversion Devices (ECD) and United Solar Systems. This low material cost, roll-to-roll production technology has the economies of scale needed to meet the cost goals necessary for widespread use of PV. ECD has developed and built six generations of a-Si production equipment, including the present 5 MW United Solar manufacturing plant in Troy, Michigan. ECD is now designing and building a new 25-MW facility, also in Michigan. United Solar holds the world's record for amorphous silicon PV conversion efficiency, and manufactures and markets a wide range of PV products, including flexible portable modules, power modules, and innovative building-integrated PV (BIPV) shingle and metal-roofing modules that take advantage of this lightweight, rugged, and flexible PV technology. All of United Solar's power and BIPV products are approved by Underwriters Laboratories and carry a 10-year warranty. In this PVMaT 5A subcontract, ECD and United Solar are addressing issues to reduce the cost and improve the manufacturing technology for the ECD/United Solar PV module manufacturing process. ECD and United Solar identified five technology development areas that would reduce the module manufacturing cost in the present 5-MW production facility, and also be applicable to future larger-scale manufacturing facilities.

Ellison, T.

2002-04-01T23:59:59.000Z

10

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

DOE Green Energy (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

11

Heterocyclic small molecule peptidomimetics  

E-Print Network (OSTI)

Polymer-supported synthesis of a close analog (i.e. A) of an early lead, a 14- membered ring peptidomimetic D3, was described. The monovalent molecule was attached to different length linkers, and they were then paired sequentially on a triazine scaffold via our previously published methodology to give a small library of bivalent compounds 1 representing all combinations of linkers of the different lengths in a fast and efficient combinatorial manner. Cellular assays identified 1-ss as a TrkA receptor antagonist towards NGF and it was shown to bind TrkA with ~200 nM affinity and retains high selectivity towards TrkA in binding assays. A set of monovalent diketopiperazine (DKP) mimics 4-7 was synthesized efficiently from corresponding dipeptides via intramolecular SN2 cyclization reactions in solution. These DKP compounds contain two amino acid side-chain functionalities to mimic the sequences that occur at “hot-spots” in loop regions. The monovalent mimics were assembled into a library of biotin-labeled bivalent molecules 9 via the combinatorial strategy described above with some modification. In primary screening, compound 9gg showed preferential binding to TrkC receptors in FACScan assay and blocked the trophic activity of NT-3 in TrkC cells at 10 uM in cell survival assay. The preparation of monovalent 1,3,4-oxadizole-based mimics 12 was achieved from corresponding amino acid building blocks on gram scale in a highly efficient solution phase parallel synthesis manner in good yields. These heterocyclic compounds feature various natural amino acid side-chain functionalities including those occuring most frequently at hot-spots such as those of Tyr, Lys, Glu and Ser. Attempts to assemble them into bivalent molecules were done by coupling the monovalent mimics to the triazine scaffold sequentially in solution and simply manipulating the solvent systems. For some reasons, some reactions did not proceed cleanly. Studies have been carried out and the problems were partially solved. The biological activities of these oxadiazoles are under investigation. So far, six compounds have shown activities in four different bioassays. Two different peptidomimetic types that resemble protein A and protein G binding regions were generated and tested as binding factors in affinity columns for purification of IgG. They are cyclic hexapeptides 19, which were prepared via Fmoc- SPPS and solution phase intramoleculer macrocyclization, and heterocycle-based small molecules 22 and 23 featuring a variety of aromatic functionalities generated via solution phase parallel synthesis. Four compounds showed some affinity towards a Fab fragment of IgG in SAR screening, and they were attached to a dendrimer core on a solid support to give four multivalent mimetics 25.

Liu, Jing

2008-12-01T23:59:59.000Z

12

NETL F 451.1-1/1 Categorical Exclusion (CX) Designation Form  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Dupont Displays (sub to GE Global) EE DE-EE0003250 Building Tech - SSL 2010 Clark Robinson 312010 - 312012 Wilmington, DE Roll-to-Roll Solution-Processable Small-Molecule OLEDs...

13

NETL F 451.1-1/1 Categorical Exclusion (CX) Designation Form  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

GE Global Research EE DE-EE0003250 Building Tech - SSL 2010 Clark Robinson 312010 - 312012 Niskayuna, NY Roll-to-Roll Solution-Processable Small-Molecule OLEDs GE Global...

14

Available Technologies: Self-Assembling Small Molecule ...  

... “Efficient Small Molecule Bulk Heterojunction Solar Cells with High Fill Factors via Pyrene-Directed Molecular Self-Assembly,” Adv. Mater. 2011, ...

15

Allosteric Modulation of DNA by Small Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Allosteric Modulation of DNA by Small Allosteric Modulation of DNA by Small Molecules Signals originating at the cell surface are conveyed by a complex system of interconnected signaling pathways to the nucleus. They converge at transcription factors, which in turn regulate the transcription of sets of genes that result in the gene expression. Many human diseases are caused by dysregulated gene expression and the oversupply of transcription factors may be required for the growth and metastatic behavior of human cancers. Cell permeable small molecules that can be programmed to disrupt transcription factor-DNA interfaces could silence aberrant gene expression pathways. Pyrrole-imidazole polyamides are DNA minor groove binding small molecules that are programmable for a large repertoire of DNA motifs.

16

Adsorption of small molecules on graphene  

Science Conference Proceedings (OSTI)

We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing ... Keywords: Adsorption, Graphene

O. Leenaerts; B. Partoens; F. M. Peeters

2009-04-01T23:59:59.000Z

17

Calorimetric studies of small-molecule adsorption to carbon nanotubes  

E-Print Network (OSTI)

Isothermal titration calorimetry (ITC) was developed as a technique for qualitatively comparing the heat of absorption of small molecules to single-walled carbon nanotubes (SWCNTs). In agreement with other studies, it was ...

Glab, Kristin Lena

2009-01-01T23:59:59.000Z

18

Imaging Small Molecules by Scanning Probe Microscopy Shirley Chiang  

E-Print Network (OSTI)

1 Imaging Small Molecules by Scanning Probe Microscopy Shirley Chiang Department of Physics. Ohtani, R.J. Wilson, S. Chiang, and C.M. Mate, "Scanning Tunneling Microscopy Observations of Benzene. V.M. Hallmark, S. Chiang, J.F. Rabolt, J.D. Swalen, and R.J. Wilson, "Observation of Atomic

Chiang, Shirley

19

Solution-Procesed Small-Molecule OLED Luminaire for Interior Illumination  

Science Conference Proceedings (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

20

Small-Molecule Inhibition of TNF-alpha  

NLE Websites -- All DOE Office Websites (Extended Search)

Small-Molecule Inhibition of TNF-alpha Tumour necrosis factor is a polypeptide cytokine involved in inflammation and the acute phase response. TNF-alpha is present in larger quantities in persons with rheumatoid arthritis or Crohn's disease. Direct inhibition of TNF-a by the commercial biological agents etanercept (Enbrel), infliximab (Remicade), adalimumab (Humira), has produced significant advances in rheumatoid arthritis treatment and validated the extra-cellular inhibition of this proinflammatory cytokine as an effective therapy. However, despite considerable incentives, viable leads for analogous small-molecule inhibitors of TNF-a have not been reported (1). Such drugs with attendant advantages in manufacturing, patient accessibility, administration, and compliance would represent a major advance in the treatment of TNF-a mediated diseases.

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

Categorical Exclusion (CX) Determinations By Date | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

1, 2010 1, 2010 CX-001153: Categorical Exclusion Determination Roll-to-Roll Solution-Processable Small-Molecule Organic Light-Emitting Diodes (Wilmington) Date: 03/11/2010 Location(s): Wilmington, Delaware Office(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory March 11, 2010 CX-001152: Categorical Exclusion Determination Roll-to-Roll Solution-Processable Small-Molecule Organic Light-Emitting Diodes (Niskayuna) CX(s) Applied: B3.6 Date: 03/11/2010 Location(s): Niskayuna, New York Office(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory March 11, 2010 CX-001169: Categorical Exclusion Determination Pre-Combustion Carbon Dioxide Capture by a New Dual-Phase Ceramic Carbonate Membrane Reactor CX(s) Applied: B3.6

22

Categorical Exclusion Determinations: National Energy Technology Laboratory  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

1, 2010 1, 2010 CX-001158: Categorical Exclusion Determination An Evaluation of the Carbon Sequestration Potential of the Cambro-Ordovician Strata of the Illinois and Michigan Basins CX(s) Applied: A9 Date: 03/11/2010 Location(s): Bloomington, Indiana Office(s): Fossil Energy, National Energy Technology Laboratory March 11, 2010 CX-001153: Categorical Exclusion Determination Roll-to-Roll Solution-Processable Small-Molecule Organic Light-Emitting Diodes (Wilmington) Date: 03/11/2010 Location(s): Wilmington, Delaware Office(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory March 11, 2010 CX-001152: Categorical Exclusion Determination Roll-to-Roll Solution-Processable Small-Molecule Organic Light-Emitting Diodes (Niskayuna) CX(s) Applied: B3.6

23

Categorical Exclusion (CX) Determinations By Date | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

1, 2010 1, 2010 CX-001158: Categorical Exclusion Determination An Evaluation of the Carbon Sequestration Potential of the Cambro-Ordovician Strata of the Illinois and Michigan Basins CX(s) Applied: A9 Date: 03/11/2010 Location(s): Bloomington, Indiana Office(s): Fossil Energy, National Energy Technology Laboratory March 11, 2010 CX-001153: Categorical Exclusion Determination Roll-to-Roll Solution-Processable Small-Molecule Organic Light-Emitting Diodes (Wilmington) Date: 03/11/2010 Location(s): Wilmington, Delaware Office(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory March 11, 2010 CX-001152: Categorical Exclusion Determination Roll-to-Roll Solution-Processable Small-Molecule Organic Light-Emitting Diodes (Niskayuna) CX(s) Applied: B3.6

24

Page not found | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

51 - 11960 of 28,560 results. 51 - 11960 of 28,560 results. Download CX-001152: Categorical Exclusion Determination Roll-to-Roll Solution-Processable Small-Molecule Organic Light-Emitting Diodes (Niskayuna) CX(s) Applied: B3.6 Date: 03/11/2010 Location(s): Niskayuna, New York Office(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory http://energy.gov/nepa/downloads/cx-001152-categorical-exclusion-determination Download CX-001153: Categorical Exclusion Determination Roll-to-Roll Solution-Processable Small-Molecule Organic Light-Emitting Diodes (Wilmington) Date: 03/11/2010 Location(s): Wilmington, Delaware Office(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory http://energy.gov/nepa/downloads/cx-001153-categorical-exclusion-determination

25

Selected topics on the electronic structure of small molecules  

DOE Green Energy (OSTI)

A systematic procedure is presented for constructing symmetrized functions of the coordinates of N fermion particles which may be used as trial wavefunctions in a quantum mechanical description of an N-electron molecular system. The functions are symmetrized with respect to the mathematical point group of operators which commute with the system's electronic Born-Oppenheimer Hamiltonian, as well as the permutation group. The procedure is essentially the Clebsch--Gordan geneological coupling method (which is well-known from its application to the coupling of angular momenta) applied to the finite groups which describe the symmetry operations of a molecule. The coupling procedure is applied to the study of the electronic structure of several states of the diatomic molecule sulfur oxide. The advantage of the coupling procedure in this study is that it results in entirely real N-particle functions which are constructed from entirely real single-particle functions. The use of complex functions tends to be cumbersome from a computational point of view and should be avoided when possible. Also, a simple model is presented which provides insight into some of the electric and magnetic properties of small molecules. The probability distribution of the electrons in a molecule is approximated by that of a single particle moving in a three-dimensional anisotropic harmonic oscillator potential. Within this approximation the molecular electric polarizability, the magnetic susceptibility, and the magnetic shielding of a nuclear spin due to currents generated in the electron distribution by a magnetic field (the chemical shift) are computed using perturbation theory. The model exhibits Van Vleck paramagnetism for the last two properties. The predictions for the three properties provided by the model as applied to molecular hydrogen, H/sub 2/, are compared with experimental results.

Swope, W.C.

1979-04-01T23:59:59.000Z

26

Chromatin-targeting small molecules cause class-specific transcriptional changes in pancreatic endocrine cells  

E-Print Network (OSTI)

Under the instruction of cell-fate–determining, DNA-binding transcription factors, chromatin-modifying enzymes mediate and maintain cell states throughout development in multicellular organisms. Currently, small molecules ...

Kubicek, Stefan

27

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

E-Print Network (OSTI)

of a Charge- Separated Uranium Benzophenone Ketyl Radical3. Charge-Separation in Uranium Diazomethane ComplexesRelated Small Molecules by Uranium Coordination Complexes”,

Lam, Oanh Phi

2010-01-01T23:59:59.000Z

28

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

Office of Scientific and Technical Information (OSTI)

chiral LC-MS methods for small molecules and their applications i chiral LC-MS methods for small molecules and their applications i n the analysis of enantiomeric composition and pharmacokinetic studies Meera Jay Desai A dissertation submitted to the graduate faculty in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY Major: Analytical Chemistry Program of Study Committee: Daniel W. Armstrong, Major Professor Edward S. Yeung Robsrt S. Houk Victor S.-Y. Lin Gregory Phillips Iowa State University Ames, Iowa 2004 .. 11 Graduate College Iowa State University This is to certify that the doctoral dissertation of Meera Jay Desai has met the dissertation requirement of Iowa State University Major Professor ,&I w4/< For e Major Program ... 1 1 1 This dissertation i s Adicated tu Mypurt?ntsl for taking a chance on a better lge for themselves and their chilhen

29

The fabrication of small molecule organic light-emitting diode pixels by laser-induced forward transfer  

E-Print Network (OSTI)

The fabrication of small molecule organic light-emitting diode pixels by laser-induced forward online 23 January 2013) Laser-induced forward transfer (LIFT) is a versatile organic light-emitting diode, a modified LIFT process has been used to fabricate small molecule Alq3 organic light-emitting diodes (SMOLEDs

30

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

Science Conference Proceedings (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

2012-03-21T23:59:59.000Z

31

Large area ceramic thin films on plastics: A versatile route via solution processing  

Science Conference Proceedings (OSTI)

A new general route for large area, submicron thick ceramic thin films (crystalline metal oxide thin films) on plastic substrates is presented, where the crystallization of films is guaranteed by a firing process. Gel films are deposited on silicon substrates with a release layer and fired to be ceramic films, followed by transferring onto plastic substrates using adhesives. The ceramic films thus fabricated on plastics exhibit a certain degree of flexibility, implying the possibility of the technique to be applied to high-throughput roll-to-roll processes. Using this technique, we successfully realized transparent anatase thin films that provide high optical reflectance and transparent indium tin oxide thin films that exhibit electrical conductivity on polycarbonate and acrylic resin substrates, respectively. Crystallographically oriented zinc oxide films and patterned zinc oxide films are also demonstrated to be realized on acrylic resin substrates.

Kozuka, H.; Yamano, A.; Uchiyama, H.; Takahashi, M. [Faculty of Chemistry, Materials and Bioengineering, Kansai University, 3-3-35 Yamate-cho, Suita, 564-8680 (Japan); Fukui, T.; Yoki, M.; Akase, T. [Graduate School of Science and Engineering, Kansai University, 3-3-35 Yamate-cho, Suita, 564-8680 (Japan)

2012-01-01T23:59:59.000Z

32

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

E-Print Network (OSTI)

Protein-protein interactions (PPIs) are attractive targets because of their therapeutic potential. One approach to design small molecules that can disrupt the PPIs is to use structural information of proteins. With this approach, triazole-based peptidomimetics that mimic beta-turn hot-spot regions in neurotrophins were synthesized. The monovalent mimics were assembled into bivalent mimics via a combinatorial method. Three different bivalent mimics were prepared for different studies. Bivalent mimics with long-linkers bound to TrkA or TrkC receptor and showed partial antagonism for the receptors. Other mimics were conjugated with cytotoxic compounds and they were used for TrkC targeted drug delivery. The last group of bivalent mimics previously showed targeted delivery effects for pancreatic cancer cells. In this study, we synthesized Eu-chelated bivalent mimics to perform a competitive binding assay for pancreatic cancer cells. Previous research in our group focused on design of secondary structures' mimics on rigid scaffolds as "minimalist mimics." We sought to establish structural design criteria for the minimalist mimics, and we wanted to propose that sets of such compounds could mimic local pairs of amino acids in any secondary structures as "universal peptidomimetics." Thus, we designed five compounds, such as oxazoline-, pyrrole-, dyine- "kinked" and "linear" bistrizole-based peptidomimetics, and performed molecular modelings, DFT calculations, and QMD for them to validate our hypothesis. On the concepts of "minimalist mimics" and "universal peptidomimetics," we developed the C alpha ? C beta vector matching program to evaluate preferred orientations of C alpha - C beta coordinates for secondary structures. We applied the program to omegatides and pyrrolinone-pyrrolidine oligomers. The compounds matched better with strands than for helices. We expanded the C alpha ? C beta vector matching idea to a method that ranks preferred conformations of small molecules on any combination of three interface side-chains in all structurally characterized PPIs. We developed a PDB mining program (explores key orientation, EKO) to do this, and EKO applied to pyrrolinone-pyrrolidine oligomers to find targets. EKO found several interesting targets, 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

2012-05-01T23:59:59.000Z

33

Spectroscopic investigations of small molecule interactions on metal oxide surfaces. Progress report, September 1, 1979-October 31, 1980  

DOE Green Energy (OSTI)

Significant advances were made over the past year in surveying with angle integrated uv photoelectron spectroscopy (UPS) the interactions of general classes of chemically important small molecules with metal oxide surfaces, and in elucidating in detail the geometric and electronic structures of the small molecule-surface complexes observed by angle resolved UPS. Progress can be divided into several areas: (1) a detailed understanding of the unique active site structures associated with the interaction of CO with ZnO utilizing angle integrated and angle resolved photoemission spectroscopy; (2) initiating survey studies into new small molecule systems with emphasis on hydrogen and ethylene; (3) successful construction and testing of a high resoltuion electron energy loss spectrometer (HREELS).

Solomon, E.I.; McFeeley, F.R.

1980-10-31T23:59:59.000Z

34

Small-molecule tools for dissecting the roles of SSB/protein interactions in genome maintenance  

SciTech Connect

Bacterial single-stranded DNA-binding proteins (SSBs) help to recruit a diverse array of genome maintenance enzymes to their sites of action through direct protein interactions. For all cases examined to date, these interactions are mediated by the evolutionarily conserved C terminus of SSB (SSB-Ct). The essential nature of SSB protein interactions makes inhibitors that block SSB complex formation valuable biochemical tools and attractive potential antibacterial agents. Here, we identify four small molecules that disrupt complexes formed between Escherichia coli SSB and Exonuclease I (ExoI), a well-studied SSB-interacting enzyme. Each compound disrupts ExoI/SSB-Ct peptide complexes and abrogates SSB stimulation of ExoI nuclease activity. Structural and biochemical studies support a model for three of the compounds in which they compete with SSB for binding to ExoI. The fourth appears to rely on an allosteric mechanism to disrupt ExoI/SSB complexes. Subsets of the inhibitors block SSB-Ct complex formation with two other SSB-interaction partners as well, which highlights their utility as reagents for investigating the roles of SSB/protein interactions in diverse DNA replication, recombination, and repair reactions.

Lu, Duo; Bernstein, Douglas A.; Satyshur, Kenneth A.; Keck, James L. (UW-MED)

2010-09-03T23:59:59.000Z

35

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

DOE Green Energy (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

36

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

37

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

E-Print Network (OSTI)

70A prior to transfer to the ALS. The capillary fits snuglyCrystallography of Plutonium Complexes at ALS Beamline11.3.1 (ALS and College of Chemistry Small Molecule

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

2008-01-01T23:59:59.000Z

38

Neutralizing antibody and anti-retroviral drug sensitivities of HIV-1 isolates resistant to small molecule CCR5 inhibitors  

Science Conference Proceedings (OSTI)

The small molecule CCR5 inhibitors are a new class of drugs for treating infection by human immunodeficiency virus type 1 (HIV-1). They act by binding to the CCR5 co-receptor and preventing its use during HIV-1-cell fusion. Escape mutants can be raised against CCR5 inhibitors in vitro and will arise when these drugs are used clinically. Here, we have assessed the responses of CCR5 inhibitor-resistant viruses to other anti-retroviral drugs that act by different mechanisms, and their sensitivities to neutralizing antibodies (NAbs). The rationale for the latter study is that the resistance pathway for CCR5 inhibitors involves changes in the HIV-1 envelope glycoproteins (Env), which are also targets for NAbs. The escape mutants CC101.19 and D1/85.16 were selected for resistance to AD101 and vicriviroc (VVC), respectively, from the primary R5 HIV-1 isolate CC1/85. Each escape mutant was cross-resistant to other small molecule CCR5 inhibitors (aplaviroc, maraviroc, VVC, AD101 and CMPD 167), but sensitive to protein ligands of CCR5: the modified chemokine PSC-RANTES and the humanized MAb PRO-140. The resistant viruses also retained wild-type sensitivity to the nucleoside reverse transcriptase inhibitor (RTI) zidovudine, the non-nucleoside RTI nevirapine, the protease inhibitor atazanavir and other attachment and fusion inhibitors that act independently of CCR5 (BMS-806, PRO-542 and enfuvirtide). Of note is that the escape mutants were more sensitive than the parental CC1/85 isolate to a subset of neutralizing monoclonal antibodies and to some sera from HIV-1-infected people, implying that sequence changes in Env that confer resistance to CCR5 inhibitors can increase the accessibility of some NAb epitopes. The need to preserve NAb resistance may therefore be a constraint upon how escape from CCR5 inhibitors occurs in vivo.

Pugach, Pavel; Ketas, Thomas J.; Michael, Elizabeth [Department of Microbiology and Immunology, Weill Medical College of Cornell University, New York, NY 10065 (United States); Moore, John P. [Department of Microbiology and Immunology, Weill Medical College of Cornell University, New York, NY 10065 (United States)], E-mail: jpm2003@med.cornell.edu

2008-08-01T23:59:59.000Z

39

Discovery and structural characterization of a small molecule 14-3-3 protein-protein interaction inhibitor  

SciTech Connect

The 14-3-3 family of phosphoserine/threonine-recognition proteins engage multiple nodes in signaling networks that control diverse physiological and pathophysiological functions and have emerged as promising therapeutic targets for such diseases as cancer and neurodegenerative disorders. Thus, small molecule modulators of 14-3-3 are much needed agents for chemical biology investigations and therapeutic development. To analyze 14-3-3 function and modulate its activity, we conducted a chemical screen and identified 4-[(2Z)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]benzoate as a 14-3-3 inhibitor, which we termed FOBISIN (FOurteen-three-three BInding Small molecule INhibitor) 101. FOBISIN101 effectively blocked the binding of 14-3-3 with Raf-1 and proline-rich AKT substrate, 40 kD{sub a} and neutralized the ability of 14-3-3 to activate exoenzyme S ADP-ribosyltransferase. To provide a mechanistic basis for 14-3-3 inhibition, the crystal structure of 14-3-3{zeta} in complex with FOBISIN101 was solved. Unexpectedly, the double bond linking the pyridoxal-phosphate and benzoate moieties was reduced by X-rays to create a covalent linkage of the pyridoxal-phosphate moiety to lysine 120 in the binding groove of 14-3-3, leading to persistent 14-3-3 inactivation. We suggest that FOBISIN101-like molecules could be developed as an entirely unique class of 14-3-3 inhibitors, which may serve as radiation-triggered therapeutic agents for the treatment of 14-3-3-mediated diseases, such as cancer.

Zhao, Jing; Du, Yuhong; Horton, John R.; Upadhyay, Anup K.; Lou, Bin; Bai, Yan; Zhang, Xing; Du, Lupei; Li, Minyong; Wang, Binghe; Zhang, Lixin; Barbieri, Joseph T.; Khuri, Fadlo R.; Cheng, Xiaodong; Fu, Haian (Emory-MED); (GSU); (MCW); (Chinese Aca. Sci.)

2013-02-14T23:59:59.000Z

40

Actinide solution processing at the Rocky Flats Environmental Technology Site  

SciTech Connect

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

NONE

1995-04-01T23:59:59.000Z

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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41

First-In-Class Small Molecule Inhibitors of the Single-Strand DNA Cytosine Deaminase APOBEC3G  

Science Conference Proceedings (OSTI)

APOBEC3G is a single-stranded DNA cytosine deaminase that comprises part of the innate immune response to viruses and transposons. Although APOBEC3G is the prototype for understanding the larger mammalian polynucleotide deaminase family, no specific chemical inhibitors exist to modulate its activity. High-throughput screening identified 34 compounds that inhibit APOBEC3G catalytic activity. Twenty of 34 small molecules contained catechol moieties, which are known to be sulfhydryl reactive following oxidation to the orthoquinone. Located proximal to the active site, C321 was identified as the binding site for the inhibitors by a combination of mutational screening, structural analysis, and mass spectrometry. Bulkier substitutions C321-to-L, F, Y, or W mimicked chemical inhibition. A strong specificity for APOBEC3G was evident, as most compounds failed to inhibit the related APOBEC3A enzyme or the unrelated enzymes E. coli uracil DNA glycosylase, HIV-1 RNase H, or HIV-1 integrase. Partial, but not complete, sensitivity could be conferred to APOBEC3A by introducing the entire C321 loop from APOBEC3G. Thus, a structural model is presented in which the mechanism of inhibition is both specific and competitive, by binding a pocket adjacent to the APOBEC3G active site, reacting with C321, and blocking access to substrate DNA cytosines.

Li, Ming; Shandilya, Shivender M.D.; Carpenter, Michael A.; Rathore, Anurag; Brown, William L.; Perkins, Angela L.; Harki, Daniel A.; Solberg, Jonathan; Hook, Derek J.; Pandey, Krishan K.; Parniak, Michael A.; Johnson, Jeffrey R.; Krogan, Nevan J.; Somasundaran, Mohan; Ali, Akbar; Schiffer, Celia A.; Harris, Reuben S. (Pitt); (UMASS, MED); (SLUHSC); (UCSF); (UMM)

2012-04-04T23:59:59.000Z

42

Spectroscopic investigations of small-molecule interactions on metal oxide surfaces. Final report, September 1, 1978-December 31, 1981  

DOE Green Energy (OSTI)

Angle integrated and angle resolved ultraviolet photoelectron spectroscopy (UPS and ARPES) and high resolution electron energy loss spectroscopy (HREELS) have been performed on the low index single crystal surfaces of zinc oxide. Study of CO/ZnO shows that the mode of binding is dominated by 5sigma donation from the carbon end of the molecule to the unsaturated surface zinc ion with little ..pi.. backbonding to the CO2..pi..* orbital. This electronic structure is verified by a HREELS study. The geometry of CO binding is consistent with LEED studies where no symmetry changing reconstructions are observed to occur, and where the CO molecule forms an approximately linear Zn-C-O surface complex along the coordinatively unsaturated directions of the surface zinc ions. Implications of these studies to the mechanism of methanol synthesis is described. These UPS studies have also provided insight into the bonding interaction between small molecules such as NH/sub 3/ and CO/sub 2/ (as well as H/sub 2/O, C/sub 2/H/sub 4/, CH/sub 3/OH, H/sub 2/S and CH/sub 3/SH) and the ZnO single crystal surfaces.

Solomon, E. I.; McFeely, F. R.

1982-06-28T23:59:59.000Z

43

Page not found | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

61 - 6270 of 29,416 results. 61 - 6270 of 29,416 results. Download CX-001153: Categorical Exclusion Determination Roll-to-Roll Solution-Processable Small-Molecule Organic Light-Emitting Diodes (Wilmington) Date: 03/11/2010 Location(s): Wilmington, Delaware Office(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory http://energy.gov/nepa/downloads/cx-001153-categorical-exclusion-determination Download CX-001158: Categorical Exclusion Determination An Evaluation of the Carbon Sequestration Potential of the Cambro-Ordovician Strata of the Illinois and Michigan Basins CX(s) Applied: A9 Date: 03/11/2010 Location(s): Bloomington, Indiana Office(s): Fossil Energy, National Energy Technology Laboratory http://energy.gov/nepa/downloads/cx-001158-categorical-exclusion-determination

44

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

DOE Green Energy (OSTI)

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

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

2006-01-01T23:59:59.000Z

45

Tolerance of Three-Stage CIGS Deposition to Variations Imposed by Roll-to-Roll Processing: Phase I Annual Report, May 2002--May 2003  

DOE Green Energy (OSTI)

Global Solar Energy, Inc. (GSE) and subcontractor ITN Energy Systems, Inc. (ITN) are addressing process tolerance issues in this program. The definition and resolution of process tolerance issues satisfy many of the goals of the Thin Film Photovoltaics Partnership Program (TFPPP). First, the investigation is likely to identify acceptable ranges for critical deposition parameters. This will have the benefit of providing upper and lower control limits for in-situ process-monitoring components, thus increasing average efficiency, as well as yield of product. Second, the exploration may uncover insensitivities to some processing procedures, allowing manufacture of modules at increased throughput and decreased cost. The exploration allows a quantitative evaluation of the trade-offs between performance, throughput, and costs. Third, the proposed program also satifies the TFPPP goal of establishing a wider research and development base for higher-efficiency processing. Fourth, the acquisition of data defining sensitivity to processing has important implications for the required accuracy of process sensors and control. Finally, the program helps the photovoltaic community advance toward a better understanding of CIGS growth, which is a longer-term goal of the TFPPP.

Beck, M. E.; Repins, I. L.

2003-06-01T23:59:59.000Z

46

Tolerance of Three-Stage CIGS Deposition to Variations Imposed by Roll-to-Roll Processing: Phase II Annual Report, May 2003--May 2004  

Science Conference Proceedings (OSTI)

Global Solar Energy, Inc. (GSE) and lower-tier subcontractor ITN Energy Systems, Inc. (ITN) are addressing process tolerance issues in this program. The definition and resolution of process tolerance issues satisfy many of the goals of the Thin Film Photovoltaics Partnerships Program (TFPPP). First, the investigation is likely to identify acceptable ranges for critical deposition parameters. This will have the benefit of providing upper and lower control limits for in-situ process monitoring components, thus increasing average efficiency as well as yield of product. Second, the exploration may uncover insensitivities to some processing procedures, allowing manufacture of modules at increased throughput and decreased cost. The exploration allows a quantitative evaluation of the trade-offs between performance, throughput, and costs. Third, the proposed program also satisfies the TFPPP goal of establishing a wider research and development base for higher-efficiency processing. Four th, the acquisition of data defining sensitivity to processing has important implications for the required accuracy of process sensors and control. Finally, the program helps the photovoltaic community advance toward a better understanding of CIGS growth, a longer-term goal of the TFPPP.

Beck, M. E.; Repins, I. L.

2004-07-01T23:59:59.000Z

47

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

DOE Green Energy (OSTI)

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

Izu, M.

1999-11-09T23:59:59.000Z

48

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

Science Conference Proceedings (OSTI)

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

Labrecque, Jean [Department of Biology, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States); Metz, Markus [Department of Chemistry, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States); Lau, Gloria; Darkes, Marilyn C.; Wong, Rebecca S.Y. [Department of Biology, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States); Bogucki, David; Carpenter, Bryon; Chen Gang; Li Tongshuang; Nan, Susan [Department of Chemistry, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States); Schols, Dominique [Rega Institute for Medical Research, Katholieke Universiteit Leuven, Minderbroedersstraat 10, B-3000, Leuven (Belgium); Bridger, Gary J. [Department of Chemistry, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States); Fricker, Simon P. [Department of Biology, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States); Skerlj, Renato T., E-mail: renato.skerlj@genzyme.co [Department of Chemistry, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States)

2011-05-10T23:59:59.000Z

49

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

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

50

Highly conductive p-type amorphous oxides from low-temperature solution processing  

Science Conference Proceedings (OSTI)

We report solution-processed, highly conductive (resistivity 1.3-3.8 m{Omega} cm), p-type amorphous A-B-O (A = Bi, Pb; B = Ru, Ir), processable at temperatures (down to 240 Degree-Sign C) that are compatible with plastic substrates. The film surfaces are smooth on the atomic scale. Bi-Ru-O was analyzed in detail. A small optical bandgap (0.2 eV) with a valence band maximum (VBM) below but very close to the Fermi level (binding energy E{sub VBM} = 0.04 eV) explains the high conductivity and suggests that they are degenerated semiconductors. The conductivity changes from three-dimensional to two-dimensional with decreasing temperature across 25 K.

Li Jinwang [Japan Science and Technology Agency (JST), ERATO, Shimoda Nano-Liquid Process Project, 2-5-3 Asahidai, Nomi, Ishikawa 923-1211 (Japan); Green Devices Research Center, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan); Tokumitsu, Eisuke [Japan Science and Technology Agency (JST), ERATO, Shimoda Nano-Liquid Process Project, 2-5-3 Asahidai, Nomi, Ishikawa 923-1211 (Japan); Green Devices Research Center, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan); School of Materials Science, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan); Precision and Intelligence Laboratory, Tokyo Institute of Technology, 4259-R2-19 Nagatsuta, Midori-ku, Yokohama 226-8503 (Japan); Koyano, Mikio [Green Devices Research Center, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan); School of Materials Science, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan); Mitani, Tadaoki [Japan Science and Technology Agency (JST), ERATO, Shimoda Nano-Liquid Process Project, 2-5-3 Asahidai, Nomi, Ishikawa 923-1211 (Japan); Shimoda, Tatsuya [Japan Science and Technology Agency (JST), ERATO, Shimoda Nano-Liquid Process Project, 2-5-3 Asahidai, Nomi, Ishikawa 923-1211 (Japan); Green Devices Research Center, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan); School of Materials Science, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan)

2012-09-24T23:59:59.000Z

51

Inverted organic solar cells comprising a solution-processed cesium fluoride interlayer  

SciTech Connect

We investigate the influence of solution-processed cesium fluoride (CsF) interlayers on the performance of inverted polymer solar cells comprising a blend of poly(3-hexylthiophene-2,5-diyl):[6,6]-phenyl C{sub 61}-butyric acid methyl ester. The thickness of the CsF layer is optimized in terms of current-voltage characteristics by a variation of the solid content in solution. Capacitance-voltage characteristics reveal a shift of the built-in voltage at the cathode interface by about 0.3 V as compared to devices without a CsF layer, giving rise to an increase in open-circuit voltage by the same value. The vertical distribution of Cs{sup +} and F{sup +} ions is studied by secondary ion mass spectroscopy, indicating a strong diffusion of the alkaline fluoride into the organic layer stack.

Reinhard, Manuel; Zhang Zhenhao; Colsmann, Alexander; Lemmer, Uli [Light Technology Institute, Karlsruhe Institute of Technology (KIT), Engesserstrasse 13, 76131 Karlsruhe (Germany); Hanisch, Jonas; Ahlswede, Erik [Zentrum fuer Sonnenenergie- und Wasserstoff-Forschung Baden-Wuerttemberg, Industriestrasse 6, 70565 Stuttgart (Germany)

2011-01-31T23:59:59.000Z

52

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

Science Conference Proceedings (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

53

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

SciTech Connect

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

54

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

55

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

Science Conference Proceedings (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

56

Characterization of solution processed, p-doped films using hole-only devices and organic field-effect transistors  

Science Conference Proceedings (OSTI)

We report a solution-processed approach for a p-type doped hole transport layer in organic light emitting devices (OLEDs). UV-vis-NIR absorption spectra identified the charge transfer between the donor and acceptor in the solution processed doped films. Single carrier device and field-effect transistor were utilized as test vehicles to study the charge transport property and extract important parameters such as bulk mobile carrier concentration and mobility. OLEDs with p-type doped hole transport layer showed significant improvement in power efficiency up to 30% at the optimal doping ratio. This approach has the great potential to reduce the power consumption for OLED solid state lighting while lowering the cost and boosting the throughput of its manufacturing.

Swensen, James S.; Wang, Liang (Frank); Rainbolt, James E.; Koech, Phillip K.; Polikarpov, Evgueni; Gaspar, Daniel J.; Padmaperuma, Asanga B.

2012-12-01T23:59:59.000Z

57

Implementation of a Comprehensive On-Line Closed-Loop Diagnostic System for Roll-to-Roll Amorphous Silicon Solar Cell Production: Final Subcontract Report, 23 April 2003 - 30 September 2006  

DOE Green Energy (OSTI)

This report summarizes Energy Conversion Devices' diagnostic systems that were developed in this program, as well as ECD's other major accomplishments. This report concentrates on work carried out in the final (third) phase of this program, beginning in the fall of 2004 and ending in the fall of 2006. ECD has developed a comprehensive in-situ diagnostic system that: Reduces the time between deposition in the a-Si machine and device characterization from about 200 h to about 1 h; The Photovoltaic Capacitive Diagnostic systems measure the open-circuit voltage and charging rate (a measure of the short-circuit current) and intra-cell series resistance for each cell in the triple-junction device prior to deposition of the top conductive-oxide coating in a subsequent deposition machine. These systems operate with an rms precision of about 0.03% and have operated for almost 4 years with no need for servicing of the electronics or for calibration; Spectrometers are used to measure the ZnO thickness of the backreflector, a Si thickness, and top conductive-oxide, coatings.

Ellison, T.

2007-05-01T23:59:59.000Z

58

Final Closeout report for grant FG36-08GO18018, titled: Functional Multi-Layer Solution Processable Polymer Solar Cells  

DOE Green Energy (OSTI)

The original objectives were: (1) Develop a method to deposit multiple conjugated polymer film layers and avoid the problem of dissolution from mutually solubility; (2) Use this deposition method to develop multi-layer polymer based solar cells with layers that are function specific; (3) characterize these layers and devices; (4) develop electrical and optical models that describe and predict the properties of the multi-layers; and (5) Ultimate efficiency goals are {approx}6.75% with J{sub sc} = 12 mA/cm{sup 2}, FF = 0.75, and V{sub oc} = 0.75. The question of whether photovoltaic (PV) cells will ever be able to replace fossil fuels as the main provider of electrical power is not just a question of device efficiency; it is a question of how much power can be provided for what price. It has been well documented that PV devices at 10% power efficiency can provide for all of the world's power needs without covering too much of the earth's surface. Assuming desert like cloud coverage, an area equivalent to the land area of Texas would have to be covered. However, it has also been shown that using the current state-of-the-art silicon devices, the price-per-Watt will never be low enough to be economically feasible for large-scale development. Solution-processable PV devices based on polymers are a very attractive alternative to traditional Silicon PV because this technology is much lower in materials cost and in environmentally toxic waste production. Solution-based polymers can be rapidly deposited using printing technologies and are compatible with light-weight flexible substrates that can increase the range of available PV applications. In the past ten years, the efficiency of polymer based PV devices has increased from {approx}1% to over 10%. The highest efficiency organic solar cells are based upon a single layer than consists of a mixture of donor and acceptor moieties. This one layer has multiple optical and electrical functions, so the design of a single heterojunction layer is based upon the idea of balancing good and bad properties within a single film. This proposal addresses the idea that the use of multiple layers that have differing electrical and optical functions could lead to greater efficiency because fewer materials compromises must be made. This idea is not new, multiple functional layer have been successfully used in cross-linked OLED's and organic small molecule evaporated PV devices. The main reason that multiple layers of polymers are not commonly deposited is that most conjugated polymers are mutually soluble in the same solvents. The work outlined in the proposal was intended to develop a new deposition strategy that would allow multiple organic layers to be deposited from solution using spin coating. The deposition method that we proposed was successful, sometimes, but ultimately not reliable. Instead we focused on more reliable methods to implement doping along the interface between layers. This work has been very successful. We found that using PEDOT:PSS, the PSS would form a surface layer of {approx}2-3 nm thickness that would mix with and electrochemically react with P3HT upon heating. This mechanism is also a crosslinking reaction in that H{sub 2} is released and permanent new bonds are formed. Using the Plextronics Inc. replacement to PEDOT:PSS, for which there are no mobile dopants, we were able to show that a second and different mechanism can be used to p-type dope organic materials. We are currently working with Plextronics to develop a new product. Finally we produced n-type doping of a thin fullerene layer near the cathode also using a self-assembly method. Low work function metals will diffuse into the BHJ layer and dope the fullerene upon heating. This doping also affects the vertical segregation of BHJ materials in a predictable way. We accomplished all of the scientific goals that we set out in the proposal written in May 2007. Some of the methods we proposed were not fully successful, but we did come up with better methods to achieve the same goal. We did not achieve the efficiency g

Adam J. Moule

2012-05-01T23:59:59.000Z

59

SOLUTION-PROCESSED INORGANIC ELECTRONICS  

E-Print Network (OSTI)

applications with low voltage requirements which do not needvoltage and time in the context of application requirements.voltage of 5 V, and oxide thickness of 100 nm, mobility requirements

Bakhishev, Teymur

2011-01-01T23:59:59.000Z

60

SOLUTION-PROCESSED INORGANIC ELECTRONICS  

E-Print Network (OSTI)

and dissolution of filaments[111]. The KCM method considersmethod is claimed to produce high-yield films, there is an obvious processing complication involving the transfer and dissolution

Bakhishev, Teymur

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.


61

SOLUTION-PROCESSED INORGANIC ELECTRONICS  

E-Print Network (OSTI)

magnetron sputtered indium-tin-oxide on plastic substrate,”and A. K. -Y. Jen, “Indium tin oxide-free semi-transparentelectrodes, usually indium tin oxide (ITO). Application of

Bakhishev, Teymur

2011-01-01T23:59:59.000Z

62

Identification and Mechanism of Small Molecule Inhibitors of RNA Interference  

E-Print Network (OSTI)

2009). An RIG-I-Like RNA helicase mediates antiviral RNAi2009). An RIG-I-Like RNA helicase mediates antiviral RNAihomolog of Werner syndrome helicase and RNaseD. Cell 99(2):

Elkashef, Samer

2011-01-01T23:59:59.000Z

63

G-quadruplex recognition and isolation with small molecules  

E-Print Network (OSTI)

tris(hydroxymethyl)aminomethane TSS transcription start site U.K. United Kingdom UTR untranslated region UV ultra-violet V volt WRN Werner’s syndrome helicase xiv Chapter 1 Introduction 1.1 G-quadruplex nucleic acids Nucleic acids play fundamental roles...

Müller, Sebastian

2011-01-11T23:59:59.000Z

64

Transcription Factor-Based Small-Molecule Screens and Selections  

E-Print Network (OSTI)

L - homoserine lactone (3OC 6 HSL) P pu -XylR Toluene 50--300 µM P pu -XylR BenzeneNA P pu -XylR 4-Xylene NA P pu -XylR O -xylene 0.05--5 mM P

Dietrich, Jeffrey Allen

2011-01-01T23:59:59.000Z

65

Solution Processed Organic/Inorganic Photovoltaics  

Science Conference Proceedings (OSTI)

About this Abstract. Meeting, Materials Science & Technology 2013. Symposium, Synthesis and Structural and Functional Characterization of Thin Films and ...

66

Printing Highly-aligned Single-crystalline Organic Electronic Thin Films |  

NLE Websites -- All DOE Office Websites (Extended Search)

Printing Highly-aligned Single-crystalline Organic Electronic Thin Films Printing Highly-aligned Single-crystalline Organic Electronic Thin Films Monday, September 23, 2013 Organic semiconductor materials have some intriguing advantages compared to their inorganic counterparts: low-cost and versatile manufacturing (e.g. roll-to-roll printing), material abundance and new form factors (e.g. flexible, transparent and stretchable). However, solution-processed organic devices are usually made and optimized with poorly scalable fabrication using lab-based techniques such as spin coating or dip coating. A better route for organic-electronics fabrication is printing, which can potentially realize large-area, high-throughput, low-cost fabrication on an industrial scale. Fluence image FLUENCE: fluid-enhanced crystal engineering. Solution shearing (a) using a

67

A maximum profit coverage algorithm with application to small molecules cluster  

E-Print Network (OSTI)

the cluster identification of molecules (CIM), which is a clustering problem in a finite metric space. CIM2 outliers are a small portion of the data set, whereas in CIM they may be the vast majority of the objects. (see Figure 1) 2. The clusters identified by CIM are compact and their diameter is bounded. 3

Hassin, Refael

68

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

69

Oxygen K-edge absorption spectra of small molecules in the gas phase  

SciTech Connect

The absorption spectra of O/sub 2/, CO, CO/sub 2/ and OCS have been recorded in a transmission mode in the energy region from 500 to 950 eV. Recent observation of EXAFS in these molecules is confirmed in this study. 7 refs., 3 figs.

Yang, B.X.; Kirz, J.; Sham, T.K.

1986-01-01T23:59:59.000Z

70

Synthesis and small molecule chemistry of the niobaziridine-hydride functional group  

E-Print Network (OSTI)

Chapter 1. Synthesis and Divergent Reactivity of the Niobaziridine-Hydride Functional Group The synthesis, characterization and reactivity of the niobaziridine-hydride complex Nb(H)([eta]˛-t- ]Bu(H)C=NAr)(N[Np]Ar)? (la-H; ...

Figueroa, Joshua S

2005-01-01T23:59:59.000Z

71

The reaction of clean Li surfaces with small molecules in ultrahigh vacuum. 2: Water  

DOE Green Energy (OSTI)

Reactions at the Li/H{sub 2}O interface were studied at 160 to 290 K in ultrahigh vacuum by a combination of spectroscopic ellipsometry and Auger electron spectroscopy. Ice multilayers, ca. 100 ML thick, were deposited on clean Li at 160 K. The evaporation rate of water at 160 K is sufficiently slow that the ice layer remains on the surface for about 1 h. After 10 min at 160 k, a pure LiOH layer ca. 70 {angstrom} thick is produced, and after 1 h there is evidence of a slow conversion to LiOH to Li{sub 2}O in the layer, probably at the Li/LiOH interface. Raising the temperature to 240 K results in desorption of the adsorbed water and conversion of all the LiOH to a porous (60% void) layer composed mostly of Li{sub 2}O (35%) with some metallic Li mixed in. Raising the temperature further to 290 K results in densification of the layer by both collapse of the voids and by diffusion of Li into the interstices of the Li{sub 2}O, increasing the Li content to 27% and shrinking the film thickness to 26 {angstrom}. Based on these results, a model for the behavior of small amounts of water in Li battery electrolyte is presented.

Zhuang, G.; Ross, P.N. Jr.; Kong, F.P.; McLarnon, F. [Lawrence Berkeley National Lab., CA (United States). Chemical Sciences Div.]|[Univ. of California, Berkeley, CA (United States). Environmental Energy Technologies Div.

1998-01-01T23:59:59.000Z

72

Temperature affects the diffusion of small molecules through cytosol of fish muscle  

E-Print Network (OSTI)

Undiluted cytosolic extracts were prepared from fast glycolytic muscle tissue of white perch (Morone americanus). Diffusion coefficients (D) through the cytosol preparations were estimated in vitro for a series of selected low molecular weight compounds using an experimental diffusion chamber. Determinations were made at 5 ° and 25 °C to assess thermal sensitivity of the process. Non-metabolizable analogues of naturally occurring compounds were employed to avoid chemical alteration of solutes by the catalytically competent preparations during diffusion experiments. Kinematic viscosity of cytosolic extracts, which is a major determinant of diffusive resistance, increases from 2-94 ±0-06 to 5-35 ± 0-02X 10 " 2 cm 2 s " 1 between temperatures of 25 ° and 5°C (Qlo = 1-35 ± 0-01). The diffusion coefficients (D) of D-lactic acid are 2-26±0-84 and 0-79 ±0-15xlO ~ 6 cm z s- 1 at 25 ° and S°C, respectively (Qio = l- 84±0- 36). The D values of 2-deoxyglucose are 287 ± 1-01 and l-22±0-36xl(T 6 cm z s- 1

D. Sidell; Jeffrey; R. Hazel

1987-01-01T23:59:59.000Z

73

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

74

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

E-Print Network (OSTI)

broadly across the solar spectrum, have functional groupsbroadly across the solar spectrum. Open circuit voltages (Vabsorbing 80% of the solar spectrum from 350-900 nm would

Armstrong, Paul Barber

2010-01-01T23:59:59.000Z

75

Automated approach for the identification of functionally-relevant small molecule inhibitors  

Science Conference Proceedings (OSTI)

Radiation induces the formation of DNA damages via direct ionization or through the production of reactive oxygen intermediates that chemically modify DNA. Radiation is thought to elicit its cytotoxicity by inducing the formation of lethal DNA damage, including modified bases, baseless sites and strand breaks. To avert the deleterious effects of radiation and chromosomal modifications, cells are equipped with DNA repair systems and cellular responses that function to amend genetic imperfections and to prevent the replication of damaged DNA. The focus of this proposal is to develop a novel, function-based technology for isolating inhibitors of proteins involved in radiation-protection. Such inhibitor molecules represent potential radiosensitizing agents, which could be used to increase the biological effectiveness of a given radiation dose in anti-cancer treatment schemes. This project combines unique laboratory expertise in robotics, computational modeling, combinatorial chemistry, and DNA repair enzymology from the Biology & Biotechnology Research Program and the Chemistry and Material Science Directorate. The screening technique will utilize a simple flow-based filter system operated by robotics. Commercial laboratory instrumentation and automation are available for creating a nearly hands-off system for inhibitor molecule screening. Specifically, a general purpose dispensing instrument (i.e. the Packard Multiprobe II), using opaque, filter-backed microtiter plates, will be combined with on-deck vacuum extraction to generate a rapid screening technology. System integration tools and experience from the LLNL Human Genome Project will be leveraged. This screening capability will be applied to current lab research on proteins involved in the repair of radiation damaged DNA. Inhibitors of proteins involved in cellular resistance to radiation have potential value as co-therapeutics in anti-cancer treatments and would be licensed to pharmaceutical companies for further testing. The developed technology can also potentially be used to determine the functions of new proteins identified during the Human Genome Project. An invention disclosure has been filed for the base technology to be designed.

Wilson, D M III

2000-02-16T23:59:59.000Z

76

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

77

Helianthos | Open Energy Information  

Open Energy Info (EERE)

Developer of patented technology for the roll-to-roll manufacture of flexible solar cell laminates. References Helianthos1 LinkedIn Connections CrunchBase Profile No...

78

The Challenge of Scale for Solution Processable Hybrid Organic ...  

Science Conference Proceedings (OSTI)

Electric Cell-impedance Spectroscopy at the Biological-inorganic Interface, Shewanella Oneidensis - Gold, for Microbial Fuel Cell Applications · Encapsulating ...

79

Solution Processing of Polymer Nanotube Thermal Interface Materials  

Science Conference Proceedings (OSTI)

Ideal TIMs should exhibit high thermal conductivity and maintain mechanical ... bulk polymers exhibit phonon scattering and are poor conductors of thermal ...

80

Solution Processing of PLZT Thin Films with a Giant Electrocaloric ...  

Science Conference Proceedings (OSTI)

... the promise of realizing dielectric refrigeration which is more efficient and environmentally ... Solution-Based Synthesis and Design of self Assembled Oxide ...

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

Functional Polymer Architectures for Solution Processed Organic Light Emitting Diodes  

E-Print Network (OSTI)

OLED emitter and indium tin oxide (ITO) as the transparentanode (typically indium tin oxide, ITO) and the cathode (solution on pre-treated indium-tin-oxide (ITO)-coated glass

Poulsen, Daniel Andrew

2010-01-01T23:59:59.000Z

82

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

83

Surface structures from low energy electron diffraction: Atoms, small molecules and an ordered ice film on metal surfaces  

SciTech Connect

We investigated the surface bonding of various adsorbates (0, S, C{sub 2}H{sub 3} and NO) along with the resulting relaxation of the Pt(111) surface using low energy electron diffiraction (LEED). LEED experiments have been performed on these ordered overlayers along with theoretical structural analysis using automated tensor LEED (ATLEED). The resulting surface structures of these ordered overlayers exhibit similar adsorbate-induced relaxations. In all cases the adsorbate occupies the fcc hollow site and induces an approximately 0.1 A buckling of the metal surface. The three metal atoms directly bonded to the adsorbate are ``pulled`` out of the surface and the metal atom that is not bound to the adsorbate is `pushed`` inward. In order to understand the reliability of such details, we have carried out a comprehensive study of various non-structural parameters used in a LEED computation. We also studied the adsorption of water on the Pt(lll) surface. We ordered an ultra thin ice film on this surface. The film`s surface is found to be the (0001) face of hexagonal ice. This surface is apparently terminated by a full-bilayer, in which the uppermost water molecules have large vibrational amplitudes even at temperatures as low as 90 K. We examined two other metal surfaces besides Pt(111): Ni(111) and Fe(lll). On Ni(111), we have studied the surface under a high coverage of NO. On both Ni(111) and Pt(111) NO molecules occupy the hollow sites and the N-0 bond distances are practically identical. The challenging sample preparation of an Fe(111) surface has been investigated and a successful procedure has been obtained. The small interlayer spacing found on Fe(111) required special treatment in the LEED calculations. A new ATLEED program has been developed to handle this surface.

Materer, N.F.

1995-09-01T23:59:59.000Z

84

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

E-Print Network (OSTI)

3,4-Dimethoxyphenethylamine Catechol 3,4-DihydroxyphenethylIC 50 of dopamine. Catechol (114, Figure 5.3) also did notwell. The inability of catechol to inhibit IgG binding led

Bautista, Mahealani Roberts

2009-01-01T23:59:59.000Z

85

The cardiotoxicity and myocyte damage caused by small molecule anticancer tyrosine kinase inhibitors is correlated with lack of target specificity  

Science Conference Proceedings (OSTI)

The use of the new anticancer tyrosine kinase inhibitors (TKI) has revolutionized the treatment of certain cancers. However, the use of some of these results in cardiotoxicity. Large-scale profiling data recently made available for the binding of 7 of the 9 FDA-approved tyrosine kinase inhibitors to a panel of 317 kinases has allowed us to correlate kinase inhibitor binding selectivity scores with TKI-induced damage to neonatal rat cardiac myocytes. The tyrosine kinase selectivity scores, but not the serine-threonine kinase scores, were highly correlated with the myocyte damaging effects of the TKIs. Additionally, we showed that damage to myocytes gave a good rank order correlation with clinical cardiotoxicity. Finally, strength of TKI binding to colony-stimulating factor 1 receptor (CSF1R) was highly correlated with myocyte damage, thus possibly implicating this kinase in contributing to TKI-induced cardiotoxicity.

Hasinoff, Brian B., E-mail: B_Hasinoff@UManitoba.c [Faculty of Pharmacy, Apotex Centre, University of Manitoba, 750 McDermot Avenue, Winnipeg, Manitoba, R3E 0T5 (Canada)

2010-04-15T23:59:59.000Z

86

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

E-Print Network (OSTI)

coating Han-Cheng Yeh a , Hsin-Fei Meng b, , Hao-Wu Lin c, , Teng-Chih Chao d , Mei-Rurng Tseng d , Hsiao the electron transport layer. In general highly water-absorbing materials like CsF or Li salt doping

87

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

88

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

89

Digital materials for digital fabrication  

E-Print Network (OSTI)

This thesis introduces digital materials by analogy with digital computation and digital communications. Traditional fabrication techniques include pick-and-place, roll-to-roll, molding, patterning and more. Current research ...

Popescu, George A

2007-01-01T23:59:59.000Z

90

CX-009536: Categorical Exclusion Determination  

Energy.gov (U.S. Department of Energy (DOE))

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

91

STATEMENT OF CONSIDERATIONS REQUEST BY DUPONT DISPLAYS, INC. FORAN ADVANCE WAIVER OF DOMESTIC  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

DUPONT DISPLAYS, INC. FORAN ADVANCE WAIVER OF DOMESTIC DUPONT DISPLAYS, INC. FORAN ADVANCE WAIVER OF DOMESTIC AND FOREIGN INVENTION RIGHTS UNDER DOE CONTRACT NO. DE-EE0001269; W(A)-09-055, CH-1520 The Petitioner, DuPont Displays, Inc. was awarded this cooperative agreement for the performance of work entitled, "Solution-Processed Small-Molecule OLED (Organic Light Emitting Diode) Luminaire for Interior Illumination." According to its response to question 2, DuPont states that the work under this agreement will significantly improve the manufacturability of an OLED lighting panel based on solution processing of small molecule OLED materials; demonstrate and evaluate the cost effectiveness of solution processing techniques using small molecule OLED materials for SSL applications; and, improve efficiencies, lifetimes, and color rendering of OLED

92

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

E-Print Network (OSTI)

fits snugly into the brass pin and secured with wax. Thisbetween facilities. f) A close-up of the brass holding pin.The goniometer head with the brass holding post that mounts

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

2008-01-01T23:59:59.000Z

93

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)

to non-selective Fischer-Tropsch chemistry. 1-14 Inin the heterogeneous Fischer-Tropsch (F-T) process. In order

La Pierre, Henry Storms

2011-01-01T23:59:59.000Z

94

Small Molecule Receptor Protein Tyrosine Phosphatase [gamma] (RPTP[gamma]) Ligands That Inhibit Phosphatase Activity via Perturbation of the Tryptophan?Proline?Aspartate (WPD) Loop  

SciTech Connect

Protein tyrosine phosphatases (PTPs) catalyze the dephosphorylation of tyrosine residues, a process that involves a conserved tryptophan-proline-aspartate (WPD) loop in catalysis. In previously determined structures of PTPs, the WPD-loop has been observed in either an 'open' conformation or a 'closed' conformation. In the current work, X-ray structures of the catalytic domain of receptor-like protein tyrosine phosphatase {gamma} (RPTP{gamma}) revealed a ligand-induced 'superopen' conformation not previously reported for PTPs. In the superopen conformation, the ligand acts as an apparent competitive inhibitor and binds in a small hydrophobic pocket adjacent to, but distinct from, the active site. In the open and closed WPD-loop conformations of RPTP{gamma}, the side chain of Trp1026 partially occupies this pocket. In the superopen conformation, Trp1026 is displaced allowing a 3,4-dichlorobenzyl substituent to occupy this site. The bound ligand prevents closure of the WPD-loop over the active site and disrupts the catalytic cycle of the enzyme.

Sheriff, Steven; Beno, Brett R.; Zhai, Weixu; Kostich, Walter A.; McDonnell, Patricia A.; Kish, Kevin; Goldfarb, Valentina; Gao, Mian; Kiefer, Susan E.; Yanchunas, Joseph; Huang, Yanling; Shi, Shuhao; Zhu, Shirong; Dzierba, Carolyn; Bronson, Joanne; Macor, John E.; Appiah, Kingsley K.; Westphal, Ryan S.; O’ Connell, Jonathan; Gerritz, Samuel W. (BMS)

2012-11-09T23:59:59.000Z

95

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

E-Print Network (OSTI)

Crystallography of Plutonium Complexes at ALS Beamlineof the Structural Parameters of Plutonium Complexes by Smallpreparation and growth of the plutonium complexes (crystals)

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

2008-01-01T23:59:59.000Z

96

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)

of a Chemical Biology Pipeline for the Identification ofof a Chemical Biology Pipeline for the Identification ofhinge on the drug development pipeline and the importance of

Bushway, Paul Jay

2012-01-01T23:59:59.000Z

97

Small molecule modulators of Listeria monocytogenes biofilm development1 Uyen T. Nguyen, Iwona B. Wenderska, Matthew A. Chong, Kalinka Koteva, Gerard D. Wright2  

E-Print Network (OSTI)

INTRODUCTION43 Among the key issues in the food industry is prevention of the proliferation of food-borne44. monocytogenes104 biofilm development on food-grade stainless steel were confirmed using scanning electron105 Scanning electron microscopy of L. monocytogenes 568 on stainless steel.192 L. monocytogenes 568 biofilms

Burrows, Lori

98

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

E-Print Network (OSTI)

Printing and Low Temperature Laser Processing”, Sensor andCo. , Inc B Bäuerle, D. , Laser Processing and Chemistry (Conductor Microstructures by Laser Curing of Printed Gold

Pan, Heng

2009-01-01T23:59:59.000Z

99

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

100

Solution-Processable Transparent Conductive Hole Injection Electrode for OLED SSL  

SciTech Connect

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

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

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

E-Print Network (OSTI)

nanowire networks embedded in indium tin oxide nanoparticleoxide (i-ZnO) and indium tin oxide (ITO) by radio frequencyNetworks Embedded in Indium Tin Oxide Nanoparticle Matrices

Chung, Choong-Heui

2012-01-01T23:59:59.000Z

102

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

Science Conference Proceedings (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

103

Hot roll embossing in thermoplastic foils using dry-etched silicon stamp and multiple passes  

Science Conference Proceedings (OSTI)

Hot roll embossing is a promising technique for manufacturing and patterning of micron and sub-micron features. It attracted attention due to its high volume production and large area processing. In this work, we describe a hot-roll-embossing process ... Keywords: COC, Dry-etching, Flexible microfluidic devices, Hot embossing, PMMA, Roll-to-roll, Silicon stamp

Khaled Metwally; Samuel Queste; Laurent Robert; Roland Salut; Chantal Khan-malek

2011-08-01T23:59:59.000Z

104

Current Biology, Vol. 15, 17, June 7, 2005, 2005 Elsevier Ltd All rights reserved. DOI 10.1016/j.cub.2005.05.020 A Small-Molecule Inhibitor of Mps1  

E-Print Network (OSTI)

-Boston, Massachusetts 02115 sence of doxycycline, CDC20-127 is expressed and the6 Department of Biostatistics checkpoint minichromosome creates a strain that can- not grow in the presence of doxycycline because the

Wong, Wing Hung

105

Current Biology, Vol. 15, 10701076, June 7, 2005, 2005 Elsevier Ltd All rights reserved. DOI 10.1016/j.cub.2005.05.020 A Small-Molecule Inhibitor of Mps1  

E-Print Network (OSTI)

-Boston, Massachusetts 02115 sence of doxycycline, CDC20-127 is expressed and the6 Department of Biostatistics checkpoint minichromosome creates a strain that cannot grow in the presence of doxycycline becauseSummary the minichromosome

Murray, Andrew W.

106

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

SciTech Connect

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

Madhab, Das [University of Texas at San Antonio (UTSA); He, Yabing [University of Texas at San Antonio (UTSA); Kim, Jaheon [Soongsil University, Korea; Guo, Qunsheng [University of Texas at San Antonio (UTSA); Zhao, Cong-Gui [University of Texas at San Antonio (UTSA); Hong, Kunlun [ORNL; Xiang, Sheng-Chang [University of Texas at San Antonio (UTSA); Zhang, Zhangjing [University of Texas at San Antonio (UTSA); Thomas, K Mark [University of Newcastle upon Tyne; Krishna, Rajamani [Universitate Amsterdam; Chen, Banglin [University of Texas at San Antonio (UTSA)

2012-01-01T23:59:59.000Z

107

STATEMENT OF CONSIDERATIONS  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

0, 0, W(A) 2010-036, CH-1567 The Petitioner, General Electric Global Research (GE) was awarded the subject cooperative agreement with DOE for the performance of work entitled, "Roil-to-Roll Solution- Processable Small Molecule OLEOS". Under this agreement, GE will modify its Roil-to-Roll OLEO line, develop solution-processable OLEOs (including device architecture, solutions formulations, and processes) and then produce high performance solution-processed OLEOs using the modified roll-to-roliline. The work under this agreement is expected to take place from April 9, 2010 through March 30,2012. The total amount of the contract is $7,999,922, with GE providing $3,999,961 or 50%. DOE is providing the remaining cost-share of 50% $3,999,961. Note GE's subcontractor DuPont

108

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

DOE Green Energy (OSTI)

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

Deng, X.; Izu, M.; Jones, S.J.; Kopf, R. [Energy Conversion Devices, Troy, MI (United States)] [and others

1997-04-01T23:59:59.000Z

109

IEEE JOURNAL OF SELECTED TOPICS IN QUANTUM ELECTRONICS, VOL. 14, NO. 4, JULY/AUGUST 2008 1223 Solution-Processed Infrared Optoelectronics  

E-Print Network (OSTI)

device area is usually more than satisfied compared to other system components. In contrast, in solar and most per- fected of colloidal nanoparticle materials systems [10]. The need for IR-bandgap solar cells conversion efficiencies in the IR, placing them a factor of 3 away from enabling a doubling in overall solar

110

Recrystallization of PVD CdTe Thin Films Induced by CdCl2 Treatment -- A Comparison Between Vapor and Solution Processes: Preprint  

DOE Green Energy (OSTI)

This paper describes the large concentration of 60..deg.. <111> twin boundaries that was observed in every CdTe film analyzed in this work, even after recrystallization and grain growth, confirming the low energy of these interfaces.

Mountinho, H. R.; Dhere, R. G.; Romero, M. J.; Jiang, C. S.; To, B.; Al-Jassim, M. M.

2008-05-01T23:59:59.000Z

111

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

SciTech Connect

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

112

A First Mass Production of Gas Electron Multipliers  

E-Print Network (OSTI)

We report on the manufacture of a first batch of approximately 2,000 Gas Electron Multipliers (GEMs) using 3M's fully automated roll to roll flexible circuit production line. This process allows low-cost, reproducible fabrication of a high volume of GEMs of dimensions up to 30$\\times$30 cm$^{2}$. First tests indicate that the resulting GEMs have optimal properties as radiation detectors. Production techniques and preliminary measurements of GEM performance are described. This now demonstrated industrial capability should help further establish the prominence of micropattern gas detectors in accelerator based and non-accelerator particle physics, imaging and photodetection.

P. S. Barbeau; J. I. Collar; J. D. Geissinger; J. Miyamoto; I. Shipsey; R. Yang

2003-04-07T23:59:59.000Z

113

FINAL REPORT: Transformational electrode drying process  

SciTech Connect

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

114

FINAL REPORT: Transformational electrode drying process  

DOE Green Energy (OSTI)

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

115

com  

Science Conference Proceedings (OSTI)

... in small molecules' storage, separation, purification and sensing, in enantioselective separation and asymmetric heterogeneous catalysis. ...

116

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

NLE Websites -- All DOE Office Websites (Extended Search)

for presentation to the IESNA 2013 Annual Conference, Huntington Beach, CA, for presentation to the IESNA 2013 Annual Conference, Huntington Beach, CA, October 26-29, 2013 and for publication in Leukos, the journal of the IESNA. Empirical assessment of a prismatic daylight- redirecting window film in a full-scale office testbed Anothai Thanachareonkit, Eleanor S. Lee, Andrew McNeil Building Technologies and Urban Systems Department, Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Mailstop 90-3111, 1 Cyclotron Road, Berkeley, CA 94720 USA Abstract 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

117

Categorical Exclusion Determinations: B3.6 | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

November 26, 2012 November 26, 2012 CX-009612: Categorical Exclusion Determination Supplemental Immobilization of Simulated Hanford Low Activity Waste CX(s) Applied: B3.6 Date: 11/26/2012 Location(s): South Carolina Offices(s): Savannah River Operations Office November 21, 2012 CX-009536: Categorical Exclusion Determination In-situ Roll-to-Roll Printing of Highly Efficient Organic Solar Cells CX(s) Applied: A9, B3.6 Date: 11/21/2012 Location(s): California Offices(s): Golden Field Office November 21, 2012 CX-009537: Categorical Exclusion Determination In-Situ X-Ray Analysis of Rapid Thermal Processing for Thin-Fil Solar Cells CX(s) Applied: A9, B1.31, B3.6 Date: 11/21/2012 Location(s): California, Colorado Offices(s): Golden Field Office November 19, 2012 CX-009544: Categorical Exclusion Determination

118

TY CONF  

NLE Websites -- All DOE Office Websites (Extended Search)

Empirical assessment of a prismatic daylight redirecting window Empirical assessment of a prismatic daylight redirecting window film in a full scale office testbed T2 Illuminating Engineering Society IES Annual Conference A1 Anothai Thanachareonkit A1 Eleanor S Lee A1 Andrew McNeil KW building energy efficiency KW daylighting KW microstructure film KW prismatic film KW windows AB p 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 micrometer high four sided asymmetrical prisms was fabricated

119

Low AC Loss YBCO Coated Conductor Geometry by Direct Inkjet Printing  

Science Conference Proceedings (OSTI)

The second generation (2G) high temperature superconductors (HTS) wire offers potential benefits for many electric power applications, including ones requiring filamentized conductors with low ac loss, such as transformers and fault current limiters. However, the use of 2G wire in these applications requires the development of both novel multi-filamentary conductor designs with lower ac losses and the development of advanced manufacturing technologies that enable the low-cost manufacturing of these filamentized architectures. This Phase I SBIR project focused on testing inkjet printing as a potential low-cost, roll-to-roll manufacturing technique to fabricate potential low ac loss filamentized architectures directly on the 2G template strips.

Rupich, Martin, Dr. [American Superconductor Corporation; Duckworth, Robert, Dr. [Oak Ridge National Laboratory

2009-10-01T23:59:59.000Z

120

Monolithic amorphous silicon modules on continuous polymer substrate  

DOE Green Energy (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

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

High-Throughput Transfer Imprinting for Organic Semiconductors  

E-Print Network (OSTI)

Development of nanoimprint lithography(NIL) has enabled high-throughput and high-resolution patterning over the optical limitation. In recent years, thermal nanoimprint has been used to directly pattern functional materials such as organic semiconductors because heat and pressure used in thermal nanoimprint do not damage functional materials. However, issues such as residual layer removal and mold contamination still limit the application of nanoimprint for organic semiconductor patterning. In this work, nanoimprint-based transfer imprinting of organic semiconductor is studied. In the same time the suggested technique is simulated with COMSOL multi-physics simulator to understand its mechanism. This transfer printing technique utilize thermal nanoimprint scheme to enable residual-layer-free patterning of organic semiconductors without mold contamination. The transfer imprinting technique is amenable to roll-to-roll process for high-throughput patterning of organic semiconductors for low-cost organic electronic applications.

Choo, Gihoon

2013-08-01T23:59:59.000Z

122

Photovoltaic manufacturing technology, Phase 1  

DOE Green Energy (OSTI)

This report examines manufacturing multiple-band-gap, multiple- junction solar cells and photovoltaic modules. Amorphous silicon alloy material is deposited (using microwave plasma-assisted chemical vapor deposition) on a stainless-steel substrate using a roll-to-roll process that is continuous and automated. Rapid thermal equilibration of the metal substrate allows rapid throughput of large-area devices in smaller production machines. Potential improvements in the design, deposition, and module fabrication process are described. Problems are also discussed that could impede using these potential improvements. Energy Conversion Devices, Inc. (ECD) proposes cost and time estimates for investigating and solving these problems. Manufacturing modules for less than $1.00 per peak watt and stable module efficiencies of greater than 10% are near-term goals proposed by ECD. 18 refs.

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

1992-03-01T23:59:59.000Z

123

Ag Nanowire Based Transparent Conductor for CIGS PV  

Science Conference Proceedings (OSTI)

Coated silver nanowires (AgNW) have been considered as a replacement for transparent conducting oxides (TCOs) in CIGS based photovoltaic devices. The advantages of AgNW over TCOs are discussed, and optical and electrical characteristics of AgNWs on glass are presented. Similarly fabricated AgNWs with varying sheet resistance on CIGS devices were tested against ITO transparent conductor controls. The CIGS was produced using a roll-to-roll technique on a flexible polymer substrate. Variations in the ZnO layer resistivity that are adjacent to the AgNW layer in the CIGS device were also tested. Device results indicate similar Jsc, but a reduced FF for cells made with the AgNWs, and Voc dependence on the resistivity of the coated AgNW and ZnO window layers. FF and Voc losses associated with the use of AgNWs are discussed.

Woods, L. M.; Wolk, J.; Smith, M.; Davande, H.; Ribelin, R. M.; Perkins, C. L.

2011-01-01T23:59:59.000Z

124

Development of high stable-efficiency, triple-junction a-Si alloy solar cells. Annual subcontract report, July 18, 1994--July 17, 1995  

DOE Green Energy (OSTI)

This report describes work performed by Energy Conversion Devices, Inc. (ECD) under a 3-year, cost-shared amorphous silicon (a-Si) research program to develop advanced technologies and to demonstrate stable 14%-efficient, triple-junction a-Si alloy solar cells. The technologies developed under the program will then be incorporated into ECD`s continuous roll-to-roll deposition process to further enhance ECD`s photovoltaic manufacturing technology. In ECD`s solar cell design, triple-junction a-Si alloy solar cells are deposited onto stainless-steel substrates coated with Ag/ZnO back-reflector layers. This type of cell design enabled ECD to use a continuous roll- to-roll deposition process to manufacture a-Si PV materials in high volume at low cost. Using this cell design, ECD previously achieved 13.7% initial solar cell efficiency using the following features: (1) a triple-junction, two-band-gap, spectrum-splitting solar cell design; (2) a microcrystalline silicon p-layer; (3) a band-gap-profiled a- SiGe alloy as the bottom cell i-layer; (4) a high-performance AgZnO back-reflector; and (5) a high-performance tunnel junction between component cells. ECD also applied the technology into its 2-MW/yr a- Si production line and achieved the manufacturing of 4-ft{sup 2} PV modules with 8% stable efficiency. During this program, ECD is also further advancing its existing PV technology toward the goal of 14% stable solar cells by performing the following four tasks: (1) improving the stability of the intrinsic a-Si alloy materials; (2) improving the quality of low-band-gap a-SiGe alloy; (3) improving p{sup +} window layers, and (4) developing high stable-efficiency triple-junction a-Si alloy solar cells.

Deng, X. [Energy Conversion Devices, Inc., Troy, MI (United States)

1996-02-01T23:59:59.000Z

125

Uniform, Shape-Specific Carriers for Vaccines, Biologics and ...  

Science Conference Proceedings (OSTI)

Uniform, Shape-Specific Carriers for Vaccines, Biologics and Small Molecule Drugs: Top-down Nano-fabrication Technologies. ...

2010-10-05T23:59:59.000Z

126

ATR inhibition selectively sensitizes G1 checkpoint-deficient cells to lethal premature  

E-Print Network (OSTI)

negative (kinase-dead) ATR point mutant (ATR-kd) by adding the small molecule doxycycline (see Materials

Nghiem, Paul

127

Study of Metal Contamination in CMOS Image Sensors by Dark ...  

Science Conference Proceedings (OSTI)

Accelerated Light Induced Degradation, ALID, for Monitoring of Defects in PV Silicon .... Small Molecule/Metal Phthalocyanine Based Organic Photovoltaics.

128

Photovoltaic Manufacturing Cost and Throughput Improvements for Thin-Film CIGS-Based Modules; Phase II Annual Subcontract Technical Report, July 1999 - August 2000  

DOE Green Energy (OSTI)

Thin-film photovoltaics (PV) has expanded dramatically in the last five years, but commercial use remains limited by performance, cost, and reliability. Of all the thin-film systems, copper indium gallium diselenide (CIGS) has demonstrated the greatest potential for achieving high performance at a low cost. The highest-quality CIGS has been formed by multi-source co-evaporation, a technique pioneered in this country by researchers at NREL. Multi-source co-evaporation is also potentially the fastest and most cost-effective method of CIGS absorber deposition. Global Solar Energy (GSE) has adapted multi-source co-evaporation of CIGS to large-area, roll-to-roll processing on flexible substrates, enabling several manufacturing and product capability advantages. Roll-to-roll processing enables a low-cost, automated continuous manufacturing process. Flexible substrates enable product application in unique, as well as traditional, areas. The primary objectives of the GSE Photovoltaic Manufacturing Technology (PVMaT) subcontract are to reduce cost and expand the production rate of thin-film CIGS-based PV modules on flexible substrates. Improvements will be implemented in monolithic integration, CIGS deposition, contact deposition, and in-situ CIGS control and monitoring. Specific goals of the three-year contract are: - Monolithic Integration - Increase integration speed by developing high-speed, all-laser scribing processes that are more than 100% faster than the baseline process and offer clean, selective scribing; increase capacity and substantially reduce module area losses by insulating materials with high accuracy into laser scribes. - Absorber Deposition - Increase absorber-layer deposition rate by 75% in the large-area, continuous GSE process, increasing throughput and reducing labor and capital costs. Integrate a parallel detector spectroscopic ellipsometer (PDSE) with mathematical algorithms for in-situ control of the CIGS absorber, enabling runs of over 300 meters of moving substrate, while ensuring uniform properties; enhance health and safety by reducing selenium waste generation through modifications to the reactor and Se delivery method. - Back Contact Deposition - Reduce back-contact cost and increase operation yield by using improved back-contact materials.

Wendt, T.G.; Wiedeman, S. (Global Solar Energy, L.L.C.)

2001-03-12T23:59:59.000Z

129

High mobility high efficiency organic films based on pure organic materials  

SciTech Connect

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

130

CX-009472: Categorical Exclusion Determination | Department of...  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Determination CX-009472: Categorical Exclusion Determination Small Molecule Associative Carbon Dioxide Thickeners for Improved Mobility Control CX(s) Applied: A1, B3.6 Date: 10...

131

SSRL HEADLINES Mar 2007  

NLE Websites -- All DOE Office Websites (Extended Search)

of developing improved broad-spectrum therapeutics, including antibodies, small molecule drugs and vaccines against the toxin. In an adjoining study published in the same issue of...

132

On the use of orientational restraints and symmetry corrections in alchemical free energy calculations  

Science Conference Proceedings (OSTI)

Alchemical free energy calculations are becoming a useful tool for calculating absolute binding free energies of small molecule ligands to proteins. Here

David L. Mobley; John D. Chodera; Ken A. Dill

2006-01-01T23:59:59.000Z

133

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

134

CX-001153: Categorical Exclusion Determination | Department of...  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

systematically integrate high-performance phosphorescent small-molecule organic light-emitting diode materials device architectures. DOCUMENT(S) AVAILABLE FOR DOWNLOAD...

135

CX-001152: Categorical Exclusion Determination | Department of...  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

systematically integrate high-performance phosphorescent small-molecule organic light-emitting diode materials device architectures. DOCUMENT(S) AVAILABLE FOR DOWNLOAD...

136

Photovoltaic Cells Based on Conducting Polymers and Perylene Diimides: Preprint  

Science Conference Proceedings (OSTI)

Presented at the 2001 NCPV Program Review Meeting: Initial results on novel energy conversion device using both semiconducting polymers and organic small molecules as photoactive layers.

Breeze, A.; Salomon, A.; Ginley, D.; Gregg, B.

2001-10-01T23:59:59.000Z

137

Heavy Cycloadditions: Reactions of Diagailene with Cyclic Polyolefins...  

NLE Websites -- All DOE Office Websites (Extended Search)

We are interested in investigating the interactions of low- * valent Group 13 heavy alkene analogues with a variety of small molecules. To investigate uncatalysed, room...

138

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

SciTech Connect

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

139

Polymer Based Nanocomposites for Solar Energy Conversion  

DOE Green Energy (OSTI)

Organic semiconductor-based photovoltaic devices offer the promise of low cost photovoltaic technology that can be manufactured via large-scale, roll-to-roll printing techniques. Existing organic photovoltaic devices are currently limited to solar power conversion efficiencies of 3?5%. This is because of poor overlap between the absorption spectrum of the organic chromophores and the solar spectrum, non-ideal band alignment between the donor and acceptor species, and low charge carrier mobilities. To address these issues, we are investigating the development of dendrimeric organic semiconductors that are readily synthesized with high purity. They also benefit from optoelectronic properties, such as band gap and band positions, which can be easily tuned by substituting different chemical groups into the molecule. Additionally, we are developing nanostructured oxide/conjugated polymer composite photovoltaics. These composites take advantage of the high electron mobilities attainable in oxide semiconductors and can be fabricated using low-temperature solution-based growth techniques. Here, we discuss the synthesis and preliminary device results of these novel materials and composites.

Shaheen, S.; Olson, D.; White, M.; Mitchell, W.; Miedaner, A.; Curtis, C.; Rumbles, G.; Gregg, B.; Ginley, D.

2005-01-01T23:59:59.000Z

140

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

Science Conference Proceedings (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

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

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

DOE Green Energy (OSTI)

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

Guha, S.; Yang, J.

2005-10-01T23:59:59.000Z

142

Process Development for CIGS-Based Thin-Film Photovoltaic Modules; Phase I Technical Report, 5 February 1998--4 February 1999  

DOE Green Energy (OSTI)

This report describes work performed by Global Solar Energy (GSE) under Phase I of this subcontract. GSE has initiated an extensive and systematic plan to accelerate the commercialization of thin-film photovoltaics (PV) on copper indium gallium diselenide (CIGS). GSE is developing the technology to deposit and monolithically integrate CIGS photovoltaics on a flexible substrate. CIGS-deposited on flexible substrates can be fabricated into either flexible or rigid modules. Low-cost, rigid PV panels for remote power, bulk/utility, telecommunications, and rooftop applications will be produced by affixing the flexible CIGS to an expensive rigid panel by lamination or adhesive. In the GSE approach, long (up to 700 m) continuous rolls of substrate are processed, as opposed to individual small glass plates. In combination with roll-to-roll processing, GSE is developing evaporation deposition operations that enable low-cost and high-efficiency CIGS modules. Efforts are under way to transition the CIGS deposition process into manufacturing at GSE. CIGS process development is focused on synchronizing the operation of the effusion sources, the Se delivery profile, substrate temperature, and a host of other parameters. GSE has selected an interconnect scheme and procured, installed, and tested the equipment necessary to implement the cell interconnection for thin-film CIGS modules on a polyimide substrate.

Britt, J., Wiedeman, S.; Wendt, R.; Albright, S.

1999-09-13T23:59:59.000Z

143

Final Technical Report CONDUCTIVE COATINGS FOR SOLAR CELLS USING CARBON NANOTUBES  

DOE Green Energy (OSTI)

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

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

2007-09-30T23:59:59.000Z

144

CIGSS Thin Film Solar Cells: Final Subcontract Report, 10 October 2001-30 June 2005  

DOE Green Energy (OSTI)

This report describes the I-III-VI2 compounds that are developing into a promising material to meet the energy requirement of the world. CuInSe2 (CIS) and its alloy with Ga and S have shown long-term stability and highest conversion efficiency of 19.5%. Among the various ways of preparing CuIn1-xGaxSe2-ySy (CIGSS)/CdS thin-film solar cells, co-evaporation and sputtering techniques are the most promising. Sputtering is an established process for very high-throughput manufacturing. ARCO Solar, now Shell Solar, pioneered the work in CIS using the sputtering technique. The two-stage process developed by ARCO Solar involved sputtering of a copper and indium layer on molybdenum-coated glass as the first step. In the second step, the copper-indium layers were exposed to a selenium-bearing gas such as hydrogen selenide (H2Se) mixed with argon. The hydrogen selenide breaks down and leaves selenium, which reacts and mixes with the copper and indium in such a way to produce very high-quality CIS absorber layer. Sputtering technology has the added advantage of being easily scaled up and promotes roll-to-roll production on flexible substrates. Preliminary experiments were carried out. ZnO/ZnO:Al deposition by RF magnetron sputtering and CdS deposition by chemical-bath deposition are being carried out on a routine basis.

Dhere, N. G.

2006-02-01T23:59:59.000Z

145

Oxygen Incorporation During Fabrication of Substrate CdTe Photovoltaic Devices: Preprint  

DOE Green Energy (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

146

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

DOE Green Energy (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

147

NMR in Metabolomics and Natural Products Research: Two Sides of the Same Coin  

E-Print Network (OSTI)

mall molecules are central to biology, mediating critical phenomena such as metabolism, signal transduction, mating attraction, and chemical defense. The traditional categories that define small molecules, such as metabolite, secondary metabolite, pheromone, hormone, and so forth, often overlap, and a single compound can appear under more than one functional heading. Therefore, we favor a unifying term, biogenic small molecules (BSMs), to describe any small molecule from a biological source. In a similar vein, two major fields of chemical research,natural products chemistry and metabolomics, have as their goal the identification of BSMs, either as a purified active compound (natural products chemistry) or as a biomarker of a

Steven L. Robinette; Rafael Bru Schweiler; Frank C. Schroeder; Arthur S. Edison

2011-01-01T23:59:59.000Z

148

Empirical assessment of a prismatic daylight-redirecting window film in a  

NLE Websites -- All DOE Office Websites (Extended Search)

Empirical assessment of a prismatic daylight-redirecting window film in a Empirical assessment of a prismatic daylight-redirecting window film in a full-scale office testbed Title Empirical assessment of a prismatic daylight-redirecting window film in a full-scale office testbed Publication Type Conference Paper LBNL Report Number LBNL-6496E Year of Publication 2013 Authors Thanachareonkit, Anothai, Eleanor S. Lee, and Andrew McNeil Conference Name Illuminating Engineering Society (IES) Annual Conference 2013 Date Published 10/2013 Conference Location Huntington Beach, California Keywords building energy efficiency., daylighting, microstructure film, prismatic film, windows Abstract 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-to-wall 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.

149

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

SciTech Connect

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

150

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

DOE Green Energy (OSTI)

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

Not Available

2011-12-01T23:59:59.000Z

151

Applying infrared thermography as a quality-control tool for the rapid  

NLE Websites -- All DOE Office Websites (Extended Search)

Applying infrared thermography as a quality-control tool for the rapid Applying infrared thermography as a quality-control tool for the rapid detection of polymer-electrolyte-membrane-fuel-cell catalyst-layer-thickness variations Title Applying infrared thermography as a quality-control tool for the rapid detection of polymer-electrolyte-membrane-fuel-cell catalyst-layer-thickness variations Publication Type Journal Article Year of Publication 2012 Authors Aieta, Niccolo V., Prodip K. Das, Andrew Perdue, Guido Bender, Andrew M. Herring, Adam Z. Weber, and Michael J. Ulsh Journal Journal of Power Sources Volume 211 Pagination 4 - 11 Date Published 8/2012 ISSN 03787753 Keywords catalyst layer, corrosion, defects, fuel cell, infrared thermography, manufacturing, pemfc, quality control Abstract 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.

152

REVIEW  

Science Conference Proceedings (OSTI)

... as an analysis of small molecules that are given off by new automobile interiors and ... The electrospray voltage is in the range of 1 to 8 kV and the ...

2013-09-30T23:59:59.000Z

153

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

154

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

155

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

156

Yuzhong Liu Curriculum vitae  

E-Print Network (OSTI)

of PA1/2 including metal binding properties, variable-pH titration to determine pKa of small molecules and could be a potential source of biodiesel · Seeds of Jatropha Curcas were incubated with soil

Yaghi, Omar M.

157

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

158

Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism  

NLE Websites -- All DOE Office Websites (Extended Search)

DNA cleavage chemistry used to resolve these altered DNA structures can also operate as a weak link that can be exploited to kill cells-in a good way. A variety of small molecules...

159

Temperature dependence of electron mobility, electroluminescence and photoluminescence This article has been downloaded from IOPscience. Please scroll down to see the full text article.  

E-Print Network (OSTI)

mobility were investigated over temperature from 60 to 300 K in small-molecule organic light emitting diode technological advances have been achieved in this decade on organic light emitting diodes (OLEDs) driven

Klotzkin, David

160

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.


161

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

162

The Development of Resistance of Human Immunodeficiency Virus to RNA Interference Therapies: Understanding Mechanism and Developing Strategies to Overcome  

E-Print Network (OSTI)

by the small molecules doxycycline or tetracycline andculture medium, the doxycycline binds to rtTA and induces ang/mL or 1000 ng/mL of doxycycline for negative controls or

Shah, Priya Shirish

2011-01-01T23:59:59.000Z

163

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

164

NMR Imaging and Rheology Mini-Symposium Date: Friday, September 28th, 2012  

E-Print Network (OSTI)

NMR Imaging and Rheology Mini "Rheological NMR on polymers: flow, mixing, and polymer dynamics" Prof. Ulrich Scheler Leibniz Institute minute intermission 3:40 pm "Diffusion NMR measurements of surfactants in solutions and small- molecules

Ahlers, Guenter

165

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

166

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

Science Conference Proceedings (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

167

Eleventh international symposium on radiopharmaceutical chemistry  

SciTech Connect

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

168

The Molecular Foundry - Organic and Macromolecular Synthesis...  

NLE Websites -- All DOE Office Websites (Extended Search)

possessing high light absorbing capabilities, high solubility, high charge carrier mobility and nanoscale ordering functionality. Solution processable subphthalocyanines...

169

TRANSPARENT COATINGS FOR SOLAR CELLS RESEARCH  

DOE Green Energy (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

170

Diffusion-limited kinetics of the solutionsolid phase transition of molecular substances  

E-Print Network (OSTI)

of the applicability of this mech- anism to small molecules comes from the unusually narrow grouping of the kinetic) Basic Chemical Kinetics (Wiley, New York). 3. Neilsen, A. E. (1967) in Crystal Growth, ed. Peiser, S Chemical Kinetics (John Wiley and Sons, New York). 14. Zwanzig, R. (2001) Nonequilibrium Statistical

Vekilov, Peter

171

Synthesis and characterization of reactive PEOPMCL polymersomes Matthew A. Petersen, Ligeng Yin, Efrosini Kokkoli and Marc A. Hillmyer*  

E-Print Network (OSTI)

. The last of these, termed polymersomes5 by analogy to small-molecule liposomes, are spheres from tens shell (as compared to liposomes) enables simultaneous encapsulation of hydrophilic and hydro- phobic, freeze­thaw cycles and extrusion through appropriately sized membranes to the 100­200 nm scale.7

Kokkoli, Efie

172

WU ET AL. VOL. 5 ' NO. 10 ' 76967699 ' 2011 www.acsnano.org  

E-Print Network (OSTI)

, Changsha 410082, People's Republic of China A ptamers are single-stranded DNA or RNA oligonucleotides that can bind a wide range of biomedically rele- vant molecules, such as proteins, drugs, small molecules as either biological drugs or drug carriers to treat various diseases. Although they have often been

Tan, Weihong

173

Multiscale modeling with carbon nanotubes  

Science Conference Proceedings (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 ... Keywords: DFT (density functional theory), Mesoscale modeling, Molecular modeling, NEGF (nonequilibrium Green's function), NEMS (nanoelectromechanical sensors), Nanocomposites, Nanotubes, Sensors

Amitesh Maiti

2008-02-01T23:59:59.000Z

174

Heat Shock Response Modulators as Therapeutic  

E-Print Network (OSTI)

Heat Shock Response Modulators as Therapeutic Tools for Diseases of Protein Conformation* Published shock tran- scription factor 1 (HSF1), the master stress-inducible regulator, and our current understanding of pharmacologically active small molecule regu- lators of the heat shock response

Morimoto, Richard

175

Optogalvanic intracavity quantitative detector and method for its use  

SciTech Connect

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

Zalewski, Edward F. (Gaithersburg, MD); Keller, Richard A. (Los Alamos, NM); Apel, Charles T. (Los Alamos, NM)

1983-01-01T23:59:59.000Z

176

Red-green-blue polymer light-emitting diode pixels printed by optimized laser-induced forward transfer  

E-Print Network (OSTI)

Red-green-blue polymer light-emitting diode pixels printed by optimized laser-induced forward tri-color organic light-emitting diode (OLED) pixels. At reduced pressures, and with a defined donor already been used to fabricate basic small-molecule organic light-emitting diodes (OLEDs)2,3 and polymeric

177

Coarse-Grained Model of Entropic Allostery Rhoda J. Hawkins  

E-Print Network (OSTI)

on the presence of inducer ligands, small molecules which themselves bind to the protein at a site distant from. In allosteric re- pressor proteins the ligand binding site is distant from that of the DNA. For this reason but the lac and the trp will act as representative cases for this Letter. Our challenge is to explore whether

178

Optogalvanic intracavity quantitative detector and method for its use  

DOE Patents (OSTI)

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

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

1981-02-25T23:59:59.000Z

179

Page not found | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Solution Processable Transparent Conductive Hole Injection Electrode for Organic Light Emitting Diode (OLED) Solid State Lighting CX(s) Applied: B3.6 Date: 03022010...

180

ON THE SAFETY FIRST PORTFOLIO SELECTION1 Vladimir ...  

E-Print Network (OSTI)

Jul 24, 2010 ... Abstract. A.D.Roy's (1952) safety first (SF) approach to a financial ..... Solution process consists in enumerative search over a tree of problems ...

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

The Molecular Foundry - Nanofabrication - Publications  

NLE Websites -- All DOE Office Websites (Extended Search)

and Pattern Stabilization in A Solution-Processed Subphthalocyanine Film," ACS Nano, 4, 5, 2627 (2010). pdf X. Liang, V. Giacometti, A. Ismach, B. D. Harteneck, D. L....

182

Nanostructured Transparent Conductors Have Potential for Thin...  

NLE Websites -- All DOE Office Websites (Extended Search)

that require flexibility and solution processing. Key Result Metallic NWs and graphene thin films, although not yet at performance levels of TCOs, demonstrate a much better...

183

Adaptive Liquid Crystal Windows  

SciTech Connect

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

184

Thin Film Packaging Solutions for High Efficiency OLED Lighting Products  

Science Conference Proceedings (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

185

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

SciTech Connect

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

186

Cool Magnetic Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Cool Magnetic Molecules Print Cool Magnetic Molecules Print Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, the search for special molecules with a surprisingly large capacity to keep cool has heated up, driven by environmental and cost considerations as well as by recent improvements in our ability to design, assemble, and probe the structure and chemistry of small molecules. An international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." The work targets the synthesis of molecular cluster compounds containing many unpaired electrons ("nanomagnets") for applications involving enhanced magnetic refrigeration at very low temperatures.

187

Cool Magnetic Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Cool Magnetic Molecules Print Cool Magnetic Molecules Print Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, the search for special molecules with a surprisingly large capacity to keep cool has heated up, driven by environmental and cost considerations as well as by recent improvements in our ability to design, assemble, and probe the structure and chemistry of small molecules. An international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." The work targets the synthesis of molecular cluster compounds containing many unpaired electrons ("nanomagnets") for applications involving enhanced magnetic refrigeration at very low temperatures.

188

Cool Magnetic Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Cool Magnetic Molecules Cool Magnetic Molecules Cool Magnetic Molecules Print Wednesday, 25 May 2011 00:00 Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, the search for special molecules with a surprisingly large capacity to keep cool has heated up, driven by environmental and cost considerations as well as by recent improvements in our ability to design, assemble, and probe the structure and chemistry of small molecules. An international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." The work targets the synthesis of molecular cluster compounds containing many unpaired electrons ("nanomagnets") for applications involving enhanced magnetic refrigeration at very low temperatures.

189

Cool Magnetic Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Cool Magnetic Molecules Print Cool Magnetic Molecules Print Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, the search for special molecules with a surprisingly large capacity to keep cool has heated up, driven by environmental and cost considerations as well as by recent improvements in our ability to design, assemble, and probe the structure and chemistry of small molecules. An international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." The work targets the synthesis of molecular cluster compounds containing many unpaired electrons ("nanomagnets") for applications involving enhanced magnetic refrigeration at very low temperatures.

190

Cool Magnetic Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Cool Magnetic Molecules Print Cool Magnetic Molecules Print Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, the search for special molecules with a surprisingly large capacity to keep cool has heated up, driven by environmental and cost considerations as well as by recent improvements in our ability to design, assemble, and probe the structure and chemistry of small molecules. An international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." The work targets the synthesis of molecular cluster compounds containing many unpaired electrons ("nanomagnets") for applications involving enhanced magnetic refrigeration at very low temperatures.

191

Prediction of thermodynamic properties of coal derivatives  

Science Conference Proceedings (OSTI)

The purpose of this research program is to understand and model the effect of the different intermolecular forces on the thermodynamic properties of systems containing pure compounds and mixtures. The compounds under consideration vary considerably in size, shape and energy. Therefore in order to develop a theory capable of describing accurately the thermodynamic properties and phase behavior of such systems over a wide range of temperature and pressure, one has to take into account explicitly the differences in shape and size among the various compounds as well as the different type of intermolecular interactions. In order to get a better understanding of the intermolecular forces and to test some of our recent models, we have performed considerable experimental work. We used FTIR to examine hydrogen bonding interactions between small molecules and between small molecules and polymers. In addition, we investigated experimentally the high pressure phase behavior of ternary and quaternary systems exhibiting polar and hydrogen bonding interactions.

Donohue, M.D.

1991-10-01T23:59:59.000Z

192

Prediction of thermodynamic properties of coal derivatives. Annual technical report, March 1, 1991--February 28, 1992  

Science Conference Proceedings (OSTI)

The purpose of this research program is to understand and model the effect of the different intermolecular forces on the thermodynamic properties of systems containing pure compounds and mixtures. The compounds under consideration vary considerably in size, shape and energy. Therefore in order to develop a theory capable of describing accurately the thermodynamic properties and phase behavior of such systems over a wide range of temperature and pressure, one has to take into account explicitly the differences in shape and size among the various compounds as well as the different type of intermolecular interactions. In order to get a better understanding of the intermolecular forces and to test some of our recent models, we have performed considerable experimental work. We used FTIR to examine hydrogen bonding interactions between small molecules and between small molecules and polymers. In addition, we investigated experimentally the high pressure phase behavior of ternary and quaternary systems exhibiting polar and hydrogen bonding interactions.

Donohue, M.D.

1991-10-01T23:59:59.000Z

193

Fluxes in ;Free; and Total Zinc Are Essential for Progression of Intraerythrocytic Stages of Plasmodium falciparum  

Science Conference Proceedings (OSTI)

Dynamic fluxes in the concentration of ions and small molecules are fundamental features of cell signaling, differentiation, and development. Similar roles for fluxes in transition metal concentrations are less well established. Here, we show that massive zinc fluxes are essential in the infection cycle of an intracellular eukaryotic parasite. Using single-cell quantitative imaging, we show that growth of the blood-stage Plasmodium falciparum parasite requires acquisition of 30 million zinc atoms per erythrocyte before host cell rupture, corresponding to a 400% increase in total zinc concentration. Zinc accumulates in a freely available form in parasitophorous compartments outside the food vacuole, including mitochondria. Restriction of zinc availability via small molecule treatment causes a drop in mitochondrial membrane potential and severely inhibits parasite growth. Thus, extraordinary zinc acquisition and trafficking are essential for parasite development.

Marvin, Rebecca G.; Wolford, Janet L.; Kidd, Matthew J.; Murphy, Sean; Ward, Jesse; Que, Emily L.; Mayer, Meghan L.; Penner-Hahn, James E.; Haldar, Kasturi; O; Halloran, Thomas V. (Michigan); (UWASH); (NWU); (Notre)

2012-10-23T23:59:59.000Z

194

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

195

Conditional solvation of isoleucine in model extended and helical peptides: context dependence of hydrophobic hydration and the failure of the group-transfer model  

E-Print Network (OSTI)

The hydration thermodynamics of the GXG tripeptide relative to the reference GGG defines the \\textit{conditional} hydration contribution of X. This quantity or the hydration thermodynamics of a small molecule analog of the side-chain or some combination of such estimates, have anchored the interpretation of many of the seminal experiments on protein stability and folding and in the genesis of the current views on dominant interactions stabilizing proteins. We show that such procedures to model protein hydration have significant limitations. We study the conditional hydration thermodynamics of the isoleucine side-chain in an extended pentapeptide and in helical deca-peptides, using as appropriate an extended penta-glycine or appropriate helical deca-peptides as reference. Hydration of butane in the gauche conformation provides a small molecule reference for the side-chain. We use the quasichemical theory to parse the hydration thermodynamics into chemical, packing, and long-range interaction contributions. The...

Tomar, Dheeraj; Pettitt, B M; Asthagiri, D

2013-01-01T23:59:59.000Z

196

Cool Magnetic Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Cool Magnetic Molecules Print Cool Magnetic Molecules Print Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, the search for special molecules with a surprisingly large capacity to keep cool has heated up, driven by environmental and cost considerations as well as by recent improvements in our ability to design, assemble, and probe the structure and chemistry of small molecules. An international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." The work targets the synthesis of molecular cluster compounds containing many unpaired electrons ("nanomagnets") for applications involving enhanced magnetic refrigeration at very low temperatures.

197

Structural and biochemical studies of the regulation and catalytic mechanism of ATP synthase  

E-Print Network (OSTI)

in the form of adenosine triphosphate (ATP). Almost all energetic processes within biological cells require ATP, mostly produced by the membrane bound multimeric complex ATP synthase. This complex, and the complexes associated with the production of energy... folded inner membrane (Mannella et al., 1997). The outer membrane is freely permeable to ions and small molecules via a non-specific channel VDAC [voltage dependent anion channel...

Bowler, Matthew William

198

High-resolution laser and rf spectroscopy of atomic and molecular beams  

Science Conference Proceedings (OSTI)

Most of the effort during the past year has been applied to continuing our systematic study of the hyperfine (hfs) and spin-rotation interactions in the calcium monohalide family of radicals. The work is now about 75% complete. The systematic, high-precision measurements will ultimately enable theorists to test the quality of wave functions obtained in ab initio calculations of the structure of these small molecules. Progress is described. (WHK)

Childs, W.J.; Cok, D.R.; Goodman, L.S.

1982-01-01T23:59:59.000Z

199

Distance Based Algorithms for Small Biomolecule Classification  

E-Print Network (OSTI)

Structural similarity search among small molecules is a standard tool used in molecular classification and insilico drug discovery. The effectiveness of this general approach depends on how well the following problems are addressed. The notion of similarity should be chosen for providing the highest level of discrimination of compounds wrt the bioactivity of interest. The data structure for performing search should be very efficient as the molecular databases of interest include several millions of compounds.

And Structural Similarity; Emre Karakoc; Artem Cherkasov; S. Cenk Sahinalp

2006-01-01T23:59:59.000Z

200

The RICORDO approach to semantic interoperability for biomedical data and models: strategy, standards and solutions.  

E-Print Network (OSTI)

drug or disease, as well as (ii) supporting the rational management of modelling and simulation workflows. 3. the mEducator Best Practice Network (mBPN) [15], that aims to implement and critically evaluate existing standards and reference models... , in practice the complexity of large reference ontologies (e.g. ontologies for biomedically-relevant small molecules, human anatomy etc.) may lead to ser- ious computational performance limitations. These technical limitations often prove to be a formidable...

de Bono, Bernard; Hoehndorf, Robert; Wimalaratne, Sarala; Gkoutos, George; Grenon, Pierre

2011-08-30T23:59:59.000Z

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.


201

K4, Improved Microstructure and Ohmic Contact of Nb Electrode on ...  

Science Conference Proceedings (OSTI)

Obtained results showed the formation of niobium carbide and niobium silicide ..... W1, Shape Transformation of Nanoporous GaN by Annealing: Buried Cavities ... X9, Solution-Processed Zirconium Oxide and Integration with Zinc-Tin Oxide ...

202

Microsoft Word - Yang_seminar_012011.docx  

NLE Websites -- All DOE Office Websites (Extended Search)

January 20, 2011 4:00 pm Iran Thomas Auditorium, 8600 High performance organic and inorganic thin film solar cell via solution process Yang Yang Department of Materials Science and...

203

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

204

Published in Biotechniques, Vol. 32, No. 6, June 2002, pp 1296-1302  

Reagent/Stock Preparation BET Solution (processes twenty 384-well plates) Ethanol(100%) 64.0 mls Deionized Water 7.0 mls Tetra Ethylene Glycol 6.4 mls ...

205

Doped colloidal ZnO nanocrystals  

Science Conference Proceedings (OSTI)

Colloidal ZnO nanocrystals are promising for a wide range of applications due to the combination of unique multifunctional nature and remarkable solution processability. Doping is an effective approach of enhancing the properties of colloidal ZnO nanocrystals ...

Yizheng Jin; Yuping Ren; MoTao Cao; Zhizhen Ye

2012-01-01T23:59:59.000Z

206

A selective jumonji H3K27 demethylase inhibitor modulates the proinflammatory macrophage response  

Science Conference Proceedings (OSTI)

The jumonji (JMJ) family of histone demethylases are Fe{sup 2+}- and {alpha}-ketoglutarate-dependent oxygenases that are essential components of regulatory transcriptional chromatin complexes. These enzymes demethylate lysine residues in histones in a methylation-state and sequence-specific context. Considerable effort has been devoted to gaining a mechanistic understanding of the roles of histone lysine demethylases in eukaryotic transcription, genome integrity and epigenetic inheritance, as well as in development, physiology and disease. However, because of the absence of any selective inhibitors, the relevance of the demethylase activity of JMJ enzymes in regulating cellular responses remains poorly understood. Here we present a structure-guided small-molecule and chemoproteomics approach to elucidating the functional role of the H3K27me3-specific demethylase subfamily (KDM6 subfamily members JMJD3 and UTX). The liganded structures of human and mouse JMJD3 provide novel insight into the specificity determinants for cofactor, substrate and inhibitor recognition by the KDM6 subfamily of demethylases. We exploited these structural features to generate the first small-molecule catalytic site inhibitor that is selective for the H3K27me3-specific JMJ subfamily. We demonstrate that this inhibitor binds in a novel manner and reduces lipopolysaccharide-induced proinflammatory cytokine production by human primary macrophages, a process that depends on both JMJD3 and UTX. Our results resolve the ambiguity associated with the catalytic function of H3K27-specific JMJs in regulating disease-relevant inflammatory responses and provide encouragement for designing small-molecule inhibitors to allow selective pharmacological intervention across the JMJ family.

Kruidenier, Laurens; Chung, Chun-wa; Cheng, Zhongjun; Liddle, John; Che, KaHing; Joberty, Gerard; Bantscheff, Marcus; Bountra, Chas; Bridges, Angela; Diallo, Hawa; Eberhard, Dirk; Hutchinson, Sue; Jones, Emma; Katso, Roy; Leveridge, Melanie; Mander, Palwinder K.; Mosley, Julie; Ramirez-Molina, Cesar; Rowland, Paul; Schofield, Christopher J.; Sheppard, Robert J.; Smith, Julia E.; Swales, Catherine; Tanner, Robert; Thomas, Pamela; Tumber, Anthony; Drewes, Gerard; Oppermann, Udo; Patel, Dinshaw J.; Lee, Kevin; Wilson, David M. (Cellzome AG); (MSKCC); (GSK); (Oxford)

2012-10-11T23:59:59.000Z

207

Microsoft Word - 2006_MSCF_Overview.doc  

NLE Websites -- All DOE Office Websites (Extended Search)

MSCF Overview MSCF Overview Section 2-6-1 Molecular Science Computing Facility The Molecular Science Computing Facility (MSCF) supports a wide range of computational activities in environmental molecular research, from benchmark calculations on small molecules to reliable calculations on large molecules, from solids to simulations of large biomolecules, and from reactive chemical transport modeling to regional cloud climate modeling. MSCF provides an integrated production computing environment with links to external facilities and laboratories within the U.S. Department of Energy (DOE) system, collaborating universities, and industry. Capabilities MSCF provides computational resources for Computational Grand Challenges in environmental molecular science and basic and applied research

208

Greenhouse effect  

SciTech Connect

The greenhouse effect refers to the phenomenon whereby carbon dioxide and other small-molecule gases trap longwave infrared radiation (heat) in the atmosphere, thereby warming the Earth. After several years of relatively low priority, the greenhouse effect is re-emerging as a subject of concern to Congress and regulatory agencies. So also is the sister issue of ozone depletion, the breakdown of the layer of ozone that shields the Earth from massive doses of ultraviolet radiation. These two issues are discussed in this report.

Dowd, R.M.

1986-08-01T23:59:59.000Z

209

Activation of Hydrogen with Bi-Functional Ambiphillic Catalyst Complexes - DOE Hydrogen and Fuel Cells Program FY 2012 Annual Progress Report  

NLE Websites -- All DOE Office Websites (Extended Search)

3 3 FY 2012 Annual Progress Report DOE Hydrogen and Fuel Cells Program Tom Autrey (Primary Contact), Greg Schenter, Don Camaioni, Abhi Karkamkar, Herman Cho, Bojana Ginovska-Pangovska Pacific Northwest National Laboratory P.O. Box 999 MS#K2-57 Richland, WA 99352 Phone: (509) 375-3792 Email: tom.autrey@pnnl.gov DOE Program Officer: Raul Miranda Objectives The objective of our research is to develop fundamental insight into small molecule activation in molecular complexes that will provide the basis for developing rational approaches

210

1  

NLE Websites -- All DOE Office Websites (Extended Search)

MSCF Overview MSCF Overview Section 2-6-1 Molecular Science Computing Facility The Molecular Science Computing Facility (MSCF) supports a wide range of computational activities in environmental molecular research, from benchmark calculations on small molecules to reliable calculations on large molecules, from solids to simulations of large biomolecules, and from reactive chemical transport modeling to regional cloud climate modeling. MSCF provides an integrated production computing environment with links to external facilities and laboratories within the U.S. Department of Energy (DOE) system, collaborating universities, and industry. Capabilities MSCF provides computational resources for Computational Grand Challenges in environmental molecular science and basic and applied research

211

Novel theoretical and experimental approaches for understanding and optimizing hydrogen-sorbent interactions in metal organic framework materials - DOE Hydrogen and Fuel Cells Program FY 2012 Annual Progress Report  

NLE Websites -- All DOE Office Websites (Extended Search)

3 3 FY 2012 Annual Progress Report DOE Hydrogen and Fuel Cells Program Yves. J. Chabal (Primary Contact), Jing Li, Timo Thonhauser UT Dallas - Department of Materials Science and Engineering 800 W. Campbell Road, RL 10 Richardson, TX 75080 Phone: (972) 883-5751 Email: chabal@utdallas.edu DOE Program Officer: Dr. Bonnie Gersten Phone: (301) 903-0002 Email: Bonnie.Gersten@science.doe.gov Subcontractors: * Jing Li (Rutgers University) * Timo Thonhauser (Wake Forest University) Objectives Develop a * comprehensive understanding of how small molecules (e.g. H 2 ) bind inside metal organic framework

212

Experimental studies of the geometric and electronic structure of chemisorption bonding. Annual Report, Jan. - Dec. 1984  

Science Conference Proceedings (OSTI)

The chemisorption of small molecules on carefully prepared alloy surfaces has been studied using angle-intergrated and angle-resolved photoelectron spectroscopy, as well as with more conventional surface techniques such as thermal desorption, low energy electron diffraction and work function change. The authors have studied the (110) face of the alloy NiAl since it is the lowest index face with equal concentration of Ni and Al atom. Simply stated the objective is to separate or correlate the electronic and geometric factors governing chemisorption on bimetallic systems as a first step towards understanding the selectivity of multi-component catalysts.

Plummer, E.W.; Gustafsson, T.

1985-03-01T23:59:59.000Z

213

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

214

Structural basis of substrate discrimination and integrin binding by autotaxin  

SciTech Connect

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

215

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

216

CX-001036: Categorical Exclusion Determination | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

6: Categorical Exclusion Determination 6: Categorical Exclusion Determination CX-001036: Categorical Exclusion Determination Solution Processable Transparent Conductive Hole Injection Electrode for Organic Light Emitting Diode (OLED) Solid State Lighting (Pennsylvania) CX(s) Applied: B3.6 Date: 03/02/2010 Location(s): Pittsburgh, Pennsylvania Office(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory The objective of this project is to develop a solution processable transparent conducting hole injection (TCHI) electrode. American Recovery and Reinvestment Act Funding: DE-FOA-0000082. DOCUMENT(S) AVAILABLE FOR DOWNLOAD CX-001036.pdf More Documents & Publications CX-002810: Categorical Exclusion Determination CX-002813: Categorical Exclusion Determination CX-001331

217

Nanoimprinted organic field-effect transistors: fabrication, transfer mechanism and solvent effects on device characteristics  

Science Conference Proceedings (OSTI)

The influence of solvent effects on the electrical characteristics of solution-processed organic field-effect transistors, with dihexylquaterthiophene (DH4T) as the active semiconductor material, has been investigated. A combination of nanoimprint and ... Keywords: nanoimprint lithography, organic field-effect transistors, short channel effects

A. P. Kam; J. Seekamp; V. Solovyev; C. Clavijo Cedeńo; A. Goldschmidt; C. M. Sotomayor Torres

2004-06-01T23:59:59.000Z

218

V1, Alkanethiol Island Formation on Single Crystal Zinc Oxide ...  

Science Conference Proceedings (OSTI)

... through the Renewable Energy Materials Research Science and Engineering Center is ... A2, Observation and Elimination of Indium Surface Segregation ... B5, The Universal Optimal Seebeck Coefficient for Maximum Power Factor ..... X9, Solution-Processed Zirconium Oxide and Integration with Zinc-Tin Oxide Thin-

219

Reformulation and Sampling to Solve a Stochastic Network ...  

E-Print Network (OSTI)

Jan 31, 2006 ... There is a finite budget K available for interdiction, and the cost of .... scenarios S so that FT (x) is an unbiased estimator for F(x) for all x, ..... program MLPk* (for the last iteration k?) are all retained and used later in the solution process. ...... resources at Lehigh are provided in part by equipment purchased ...

220

NREL: Computational Science - Travis Kemper  

NLE Websites -- All DOE Office Websites (Extended Search)

Travis Kemper Travis Kemper Post Doctoral Researcher Phone: (303) 275-3787 Email: Travis.Kemper@nrel.gov Dr. Travis Kemper is a post doctorate researcher in the Computational Science Center. He received his B.S. degree in applied physics from University of California, Santa Cruz, and his Ph.D. from the University of Florida where he developed reactive force fields. During his post doctorate work at Georgia Tech he conducted classical molecular dynamics simulations of small molecule thin films for organic electronics. Currently he is conducting classical molecular dynamics simulations and electronic structure calculations in relation to morphological effects on polymer-based batteries and photovoltaics. Printable Version NREL is a national laboratory of the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, operated by the Alliance for Sustainable Energy, LLC.

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

Primer_Summer_2011_061011_v2.indd  

NLE Websites -- All DOE Office Websites (Extended Search)

1 Volume 8 Issue 3 1 Volume 8 Issue 3 For decades, citric acid has been produced on a commercial- scale basis with the help of the fungus Aspergillus niger. Outside industry, A. niger is also known to be involved in the global carbon cycle, and its enzymes can be used to break down plant cell walls and get at the sugars that can in turn be fermented for use as biofuels. "Aspergillus niger is an industrial workhorse for enzymes and small molecules such as organic acids," said Scott Baker of the Pacific Northwest National Laboratory. "We know that this single organism is used for production of organic acids and for enzymes, and it can degrade plant cell wall matter for sugar production. For biofuels it's a highly relevant organism since it's already been

222

Stability Breakout Session  

NLE Websites -- All DOE Office Websites (Extended Search)

Breakout Session Breakout Session I Chemical Stability * What are the Reactions? i. Products must be identified (loss of IEC is not enough) ii. Establish reaction mechanism(s) iii. Measure the kinetics II Reaction of membrane with OH - /HCO 3 - /CO 3 2- at various hydration levels - nucleophilicity and basicity of anion species i. Cations a) Small molecule analogues b) Effects of hydration state and temperature c) Cation design R 4 N + ???? Families of cations * Ammoniums * Guanadiniums * Sulfoniums * Phosphoniums [problematic] * Phosphazeniums II Reaction with OH - /HCO 3 - /CO 3 2- and Hydration levels (cont'd) ii. Tethers - Link to cation - Link to backbone - Spacers (in between) iii. Backbone a) Hydrocarbon - Structure - Functional makeup b) Fluoropolymer III Reactive O 2 Species HOO - /H

223

David Grills  

NLE Websites -- All DOE Office Websites (Extended Search)

David Grills David Grills Chemist Chemistry Department Building 555 Brookhaven National Laboratory P.O. Box 5000 Upton, NY 11973-5000 Phone: (631) 344-4332 FAX: (631) 344-5815 e-mail Artificial Photosynthesis Electron- and Photo-Induced Processes for Molecular Energy Conversion Research Interests Photochemistry and radiation chemistry of transition metal complexes and organometallic compounds in conventional solvents, supercritical fluids and ionic liquids, relevant to applications in solar fuels production and catalysis. Transient spectroscopic techniques (UV-visible and time-resolved infrared (TRIR)) on fast and ultrafast timescales. Photochemical CO2 reduction and small molecule activation. Development of advanced spectroscopic methods for mechanistic investigations. For example, the coupling of TRIR spectroscopy with pulse radiolysis.

224

A New Route to Nano Self-Assembly  

NLE Websites -- All DOE Office Websites (Extended Search)

A New Route to Nano Self-Assembly Print A New Route to Nano Self-Assembly Print If the promise of nanotechnology is to be fulfilled, nanoparticles will have to be able to make something of themselves. An important advance toward this goal has been achieved by researchers who have found a simple and yet powerfully robust way to induce nanoparticles to assemble themselves into complex arrays. By adding specific types of small molecules to mixtures of nanoparticles and polymers, they were able to direct the self-assembly of the nanoparticles into arrays of one, two, and even three dimensions with no chemical modification of either the nanoparticles or the block copolymers. In addition, the application of external stimuli, such as light and/or heat, can be used to further direct the assemblies of nanoparticles for even finer and more complex structural details, a result verified by small-angle x-ray scattering (SAXS) at the ALS.

225

A New Route to Nano Self-Assembly  

NLE Websites -- All DOE Office Websites (Extended Search)

A New Route to Nano Self-Assembly Print A New Route to Nano Self-Assembly Print If the promise of nanotechnology is to be fulfilled, nanoparticles will have to be able to make something of themselves. An important advance toward this goal has been achieved by researchers who have found a simple and yet powerfully robust way to induce nanoparticles to assemble themselves into complex arrays. By adding specific types of small molecules to mixtures of nanoparticles and polymers, they were able to direct the self-assembly of the nanoparticles into arrays of one, two, and even three dimensions with no chemical modification of either the nanoparticles or the block copolymers. In addition, the application of external stimuli, such as light and/or heat, can be used to further direct the assemblies of nanoparticles for even finer and more complex structural details, a result verified by small-angle x-ray scattering (SAXS) at the ALS.

226

Bredas-121511 - Argonne National Laboratories, Materials Sicence Division  

NLE Websites -- All DOE Office Websites (Extended Search)

Bredas-121511 Bredas-121511 MATERIALS SCIENCE COLLOQUIUM SPEAKER: Professor Jean-Luc Bredas Georgia Tech TITLE: "Electronic and Optical Processes in Organic Semiconductors: The Case of Organic Solar Cells" DATE: Thursday, December 15, 2011 TIME: 11:00 a.m. PLACE: Building 212 / A-157 HOST: John Schlueter Refreshments will be served at 10:45 a.m. ABSTRACT: Our objective in this presentation is two-fold. First, we provide a general overview of the optical and electronic processes that take place in a solid-state organic solar cell, which we define as a cell in which the semiconducting materials between the electrodes are organic, be them polymers, oligomers, or small molecules. We briefly turn our attention to: (i) optical absorption and exciton formation; (ii) exciton migration to the

227

The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90  

NLE Websites -- All DOE Office Websites (Extended Search)

The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90 Print The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90 Print The previously undetected fullerene D5h(1)-C90-with a distinct nanotubular shape-has been isolated as the major C90 isomer produced from Sm2O3-doped graphite rods and structurally identified by single-crystal x-ray diffraction. Fullerenes are well-defined molecules that consist of closed cages of carbon atoms and distinct inside and outside surfaces. They tend to form very small crystals; consequently, high-resolution data was collected using small-molecule crystallography at ALS Beamline 11.3.1. The discovery of nanotubular D5h(1)-C90, which is a fullerene with 90 carbon atoms and D5h symmetry, opens a bridge between molecular fullerenes and carbon nanotubes. Fullerenes Mimicking Nanotubes

228

A New Route to Nano Self-Assembly  

NLE Websites -- All DOE Office Websites (Extended Search)

A New Route to Nano Self-Assembly Print A New Route to Nano Self-Assembly Print If the promise of nanotechnology is to be fulfilled, nanoparticles will have to be able to make something of themselves. An important advance toward this goal has been achieved by researchers who have found a simple and yet powerfully robust way to induce nanoparticles to assemble themselves into complex arrays. By adding specific types of small molecules to mixtures of nanoparticles and polymers, they were able to direct the self-assembly of the nanoparticles into arrays of one, two, and even three dimensions with no chemical modification of either the nanoparticles or the block copolymers. In addition, the application of external stimuli, such as light and/or heat, can be used to further direct the assemblies of nanoparticles for even finer and more complex structural details, a result verified by small-angle x-ray scattering (SAXS) at the ALS.

229

Inhibition of a Mitotic Motor Protein: Where, How, and Conformational Consequences  

Science Conference Proceedings (OSTI)

We report here the first inhibitor-bound structure of a mitotic motor protein. The 1.9 {angstrom} resolution structure of the motor domain of KSP, bound with the small molecule monastrol and Mg{sup 2+} {center_dot} ADP, reveals that monastrol confers inhibition by 'induced-fitting' onto the protein some 12 {angstrom} away from the catalytic center of the enzyme, resulting in the creation of a previously non-existing binding pocket. The structure provides new insights into the biochemical and mechanical mechanisms of the mitotic motor domain. Inhibition of KSP provides a novel mechanism to arrest mitotic spindle formation, a target of several approved and investigative anti-cancer agents. The structural information gleaned from this novel pocket offers a new angle for the design of anti-mitotic agents.

Yan, Youwei; Sardana, Vinod; Xu, Bei; Homnick, Carl; Halczenko, Wasyl; Buser, Carolyn A.; Schaber, Michael; Hartman, George D.; Huber, Hans E.; Kuo, Lawrence C. (Merck)

2010-11-16T23:59:59.000Z

230

1  

NLE Websites -- All DOE Office Websites (Extended Search)

Counting small RNA in disease-causing Counting small RNA in disease-causing organisms June 17, 2013 Small molecules of RNA (tens to hundreds of nucleotides in length) play a key regulatory role in bacteria. Due to their small size, directly measuring the number of small RNA (sRNA) present in a single bacterium has proven so far to be an impossible task. Standard methods of measuring the number of specific nucleic acid molecules present in a single cell suffer from too much background and false positives when scientists attempt to image short targets. In research featured on the cover of the journal Analytical Chemistry, Los Alamos researchers demonstrated improved technical methods capable of directly counting small RNA molecules in pathogenic (disease- causing) bacteria. Significance of the research

231

Counting small RNA in disease-causing organisms  

NLE Websites -- All DOE Office Websites (Extended Search)

Counting small RNA in disease-causing organisms Counting small RNA in disease-causing organisms Counting small RNA in disease-causing organisms Los Alamos researchers demonstrated improved technical methods capable of directly counting small RNA molecules in pathogenic (disease-causing) bacteria. June 17, 2013 Artist's concept of the fluorescence labeling and detection of small RNA in pathogenic bacteria. Artist's concept of the fluorescence labeling and detection of small RNA in pathogenic bacteria. The new technique reduced the number of false positives, which improved the accuracy of the count statistics, and it significantly reduced the image processing time. Small molecules of RNA (tens to hundreds of nucleotides in length) play a key regulatory role in bacteria. Due to their small size, directly

232

A New Route to Nano Self-Assembly  

NLE Websites -- All DOE Office Websites (Extended Search)

A New Route to Nano Self-Assembly Print A New Route to Nano Self-Assembly Print If the promise of nanotechnology is to be fulfilled, nanoparticles will have to be able to make something of themselves. An important advance toward this goal has been achieved by researchers who have found a simple and yet powerfully robust way to induce nanoparticles to assemble themselves into complex arrays. By adding specific types of small molecules to mixtures of nanoparticles and polymers, they were able to direct the self-assembly of the nanoparticles into arrays of one, two, and even three dimensions with no chemical modification of either the nanoparticles or the block copolymers. In addition, the application of external stimuli, such as light and/or heat, can be used to further direct the assemblies of nanoparticles for even finer and more complex structural details, a result verified by small-angle x-ray scattering (SAXS) at the ALS.

233

The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90  

NLE Websites -- All DOE Office Websites (Extended Search)

The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90 Print The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90 Print The previously undetected fullerene D5h(1)-C90-with a distinct nanotubular shape-has been isolated as the major C90 isomer produced from Sm2O3-doped graphite rods and structurally identified by single-crystal x-ray diffraction. Fullerenes are well-defined molecules that consist of closed cages of carbon atoms and distinct inside and outside surfaces. They tend to form very small crystals; consequently, high-resolution data was collected using small-molecule crystallography at ALS Beamline 11.3.1. The discovery of nanotubular D5h(1)-C90, which is a fullerene with 90 carbon atoms and D5h symmetry, opens a bridge between molecular fullerenes and carbon nanotubes. Fullerenes Mimicking Nanotubes

234

The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90  

NLE Websites -- All DOE Office Websites (Extended Search)

The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90 Print The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90 Print The previously undetected fullerene D5h(1)-C90-with a distinct nanotubular shape-has been isolated as the major C90 isomer produced from Sm2O3-doped graphite rods and structurally identified by single-crystal x-ray diffraction. Fullerenes are well-defined molecules that consist of closed cages of carbon atoms and distinct inside and outside surfaces. They tend to form very small crystals; consequently, high-resolution data was collected using small-molecule crystallography at ALS Beamline 11.3.1. The discovery of nanotubular D5h(1)-C90, which is a fullerene with 90 carbon atoms and D5h symmetry, opens a bridge between molecular fullerenes and carbon nanotubes. Fullerenes Mimicking Nanotubes

235

Argonne CNM: 2012 Colloquium Series  

NLE Websites -- All DOE Office Websites (Extended Search)

2 Colloquium Series 2 Colloquium Series 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | Date Title Special Colloquium December 13, 2012 "Pathways to Complex Matter Far-Away-From Equilibrium: Developing Spatiotemporal Tools," by Gopal Shenoy, Argonne National Laboratory, hostged by Daniel Lopez Abstract: From the Big Bang to the coming of humankind, every manifestation of nature has exhibited processes far-away-from equilibrium leading to increasingly complex structural orders from geological to atomic length and time scales. Examples include the evolution of galaxies, hurricanes, stars, and planets; prebiotic reactions; cyclical reactions; photosynthesis; and life itself. The organizational spatiotemporal evolution in soft, hard, and biological matter also follows the same path. It begins from a far-from-equilibrium state and develops over time into organizations with length scales between atoms and small molecules on the one hand and mesoscopic matter on the other.

236

Comb-shaped single ion conductors based on polyacrylate ethers and lithium  

NLE Websites -- All DOE Office Websites (Extended Search)

Comb-shaped single ion conductors based on polyacrylate ethers and lithium Comb-shaped single ion conductors based on polyacrylate ethers and lithium alkyl sulfonate Title Comb-shaped single ion conductors based on polyacrylate ethers and lithium alkyl sulfonate Publication Type Journal Article Year of Publication 2005 Authors Sun, Xiao-Guang, Jun Hou, and John B. Kerr Journal Electrochimica Acta Volume 50 Pagination 1139-1147 Keywords ionic conductivity, plasticizer, polyacrylate ethers, single ion conductor Abstract Comb-shaped single ion conductors have been synthesized by sulfonation of small molecule chloroethyleneglycols, which, after ion exchange to the Li+ salt were then converted to the acrylate by reaction with acryloyl chloride and copolymerized with polyethylene glycol monomethyl ether acrylate (Mn = 454, n = 8) (PAE8-co-E3SO3Li);

237

A New Route to Nano Self-Assembly  

NLE Websites -- All DOE Office Websites (Extended Search)

A New Route to Nano Self-Assembly Print A New Route to Nano Self-Assembly Print If the promise of nanotechnology is to be fulfilled, nanoparticles will have to be able to make something of themselves. An important advance toward this goal has been achieved by researchers who have found a simple and yet powerfully robust way to induce nanoparticles to assemble themselves into complex arrays. By adding specific types of small molecules to mixtures of nanoparticles and polymers, they were able to direct the self-assembly of the nanoparticles into arrays of one, two, and even three dimensions with no chemical modification of either the nanoparticles or the block copolymers. In addition, the application of external stimuli, such as light and/or heat, can be used to further direct the assemblies of nanoparticles for even finer and more complex structural details, a result verified by small-angle x-ray scattering (SAXS) at the ALS.

238

The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90  

NLE Websites -- All DOE Office Websites (Extended Search)

The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90 Print The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90 Print The previously undetected fullerene D5h(1)-C90-with a distinct nanotubular shape-has been isolated as the major C90 isomer produced from Sm2O3-doped graphite rods and structurally identified by single-crystal x-ray diffraction. Fullerenes are well-defined molecules that consist of closed cages of carbon atoms and distinct inside and outside surfaces. They tend to form very small crystals; consequently, high-resolution data was collected using small-molecule crystallography at ALS Beamline 11.3.1. The discovery of nanotubular D5h(1)-C90, which is a fullerene with 90 carbon atoms and D5h symmetry, opens a bridge between molecular fullerenes and carbon nanotubes. Fullerenes Mimicking Nanotubes

239

A New Route to Nano Self-Assembly  

NLE Websites -- All DOE Office Websites (Extended Search)

A New Route to Nano Self-Assembly Print A New Route to Nano Self-Assembly Print If the promise of nanotechnology is to be fulfilled, nanoparticles will have to be able to make something of themselves. An important advance toward this goal has been achieved by researchers who have found a simple and yet powerfully robust way to induce nanoparticles to assemble themselves into complex arrays. By adding specific types of small molecules to mixtures of nanoparticles and polymers, they were able to direct the self-assembly of the nanoparticles into arrays of one, two, and even three dimensions with no chemical modification of either the nanoparticles or the block copolymers. In addition, the application of external stimuli, such as light and/or heat, can be used to further direct the assemblies of nanoparticles for even finer and more complex structural details, a result verified by small-angle x-ray scattering (SAXS) at the ALS.

240

Page not found | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

1001 - 21010 of 31,917 results. 1001 - 21010 of 31,917 results. Download CX-009472: Categorical Exclusion Determination Small Molecule Associative Carbon Dioxide Thickeners for Improved Mobility Control CX(s) Applied: A1, B3.6 Date: 10/15/2012 Location(s): Pennsylvania Offices(s): National Energy Technology Laboratory http://energy.gov/nepa/downloads/cx-009472-categorical-exclusion-determination Download CX-009475: Categorical Exclusion Determination Midwest Region Alternative Fuels Project CX(s) Applied: B5.1 Date: 10/09/2012 Location(s): Kansas Offices(s): National Energy Technology Laboratory http://energy.gov/nepa/downloads/cx-009475-categorical-exclusion-determination Download CX-010172: Categorical Exclusion Determination Ignition and Combustion Characteristics of Transportation Fuels under

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

Javier Concepcion  

NLE Websites -- All DOE Office Websites (Extended Search)

Javier Concepcion Javier Concepcion Associate Chemist Chemistry Department Building 555 Brookhaven National Laboratory P.O. Box 5000 Upton, NY 11973-5000 Phone: (631) 344-4369 FAX: (631) 344-5815 e-mail Artificial Photosynthesis Group Research Interests Chemical, electrochemical and photochemical catalytic processes related to artificial photosynthesis, especially water oxidation and water/CO2 reduction. Ground and excited state proton-coupled electron transfer (PCET), kinetic and mechanistic studies related to homogeneous and heterogeneous small molecule activation with a combination of experimental techniques and DFT calculations. Education Ph.D. Inorganic Chemistry, Pontifical Catholic University of Chile (Chile) and Georgia Institute of Technology (USA), March 2002 B.S. Chemistry, Central University of Las Villas (Cuba), July 1992

242

miRNA as Bystander Effect Factor  

NLE Websites -- All DOE Office Websites (Extended Search)

miRNA as Bystander Effect Factor miRNA as Bystander Effect Factor L. Smilenov Columbia University Abstract miRNA are 21-23 mer RNA molecules which are essential for organism development and cell functions. They regulate gene expression by binding to the 3’UTR of mRNA, inducing either mRNA degradation or mRNA silencing. The most characteristic properties of miRNA are their multi-targeting potential (one miRNA may target many genes). This high information content of miRNAs makes them very important factors in cell reprogramming. Since these are small molecules which can potentially pass through gap junctions, it is logical to consider their role in cell to cell communication. We hypothesized that miRNA transfer between cells is likely to occur under stress conditions. To test this hypothesis we developed a system designed

243

BNL Photo- and Radiation Chemistry Group Members  

NLE Websites -- All DOE Office Websites (Extended Search)

and Radiation Chemistry Group and Radiation Chemistry Group Chemistry Department, Brookhaven National Laboratory Staff Diane E. Cabelli Redox chemistry of high oxidation state transition-metal complexes, particularly CuIII, MnIII/MnIV; Superoxide chemistry in aqueous solutions: dismutation of superoxide radical; copper-zinc superoxide dismutase and model compounds. Andrew R. Cook Excited state structure, dynamics and electron transfer reactions of a variety of organic radicals in both low temperature matrices and room temperature solutions using radiation chemistry techniques. Robert A. Crowell Ultrafast reaction phenomena. Etsuko Fujita Photochemistry of transition-metal complexes, small molecule activation by high- and low-oxidation state metal complexes; and biomimetic chemistry of porphyrins and enzymes.

244

News Item  

NLE Websites -- All DOE Office Websites (Extended Search)

List List 80+ Reactive Ion Etcher (tool referred to as the RIE by nanofab staff) AAPPTec Apex 396 Peptide Synthesizer AB Sciex TF4800 MALDI-TOF-TOF - Ideal for small molecules and (bio)polymers between 500 and 150,000 Da molecular weights ABM optical contact printer Agilent (Molecular Imaging) PicoPlus Scanning Probe Microscope Agilent 1100 series (ion trap) LC-MS-MS Mass spectrometer Agilent 1100 Series Agilent 1200 nanoHPLC System Agilent 1260 Infinity Agilent analytical HPLC Agilent Capillary Electrophoresis System Agilent Cary 5000 UV-Vis-NIR Spectrophotometer Agilent GC-MS 6890 Chromatograph Agilent Precision Semiconductor Parameter Analyzer Agilent prep and semi-prep HPLC's Aixtron PECVD for carbon nanotubes and graphene Anaerobic chamber Arbin Electrochemical Battery Tester

245

The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90  

NLE Websites -- All DOE Office Websites (Extended Search)

The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90 Print The Surprising Appearance of Nanotubular Fullerene D5h(1)-C90 Print The previously undetected fullerene D5h(1)-C90-with a distinct nanotubular shape-has been isolated as the major C90 isomer produced from Sm2O3-doped graphite rods and structurally identified by single-crystal x-ray diffraction. Fullerenes are well-defined molecules that consist of closed cages of carbon atoms and distinct inside and outside surfaces. They tend to form very small crystals; consequently, high-resolution data was collected using small-molecule crystallography at ALS Beamline 11.3.1. The discovery of nanotubular D5h(1)-C90, which is a fullerene with 90 carbon atoms and D5h symmetry, opens a bridge between molecular fullerenes and carbon nanotubes. Fullerenes Mimicking Nanotubes

246

Radiotracer Chemistry  

NLE Websites -- All DOE Office Websites (Extended Search)

Radiotracer Chemistry Radiotracer Chemistry Radiotracer chemistry is focused on the short lived positron emitters. New radiotracer chemistry and molecular targeting strategies are being developed to increase the complexity and diversity of molecular probes (small molecules and plant hormones) for imaging applications. We emphasize C-11 chemistry because the substitution of stable carbon with carbon-11 provides the opportunity to measure and quantify the distribution and kinetics of physiologically relevant substrates and signaling molecules without altering the biological properties of the parent molecule. Recent accomplishments include the development of miniaturized automated systems for the production of C-11 precursor molecules, the synthesis of C-11 labeled azaleic acid and the radiolabeling of auxin for studies of their movement and metabolism in the whole plant in vivo.

247

A New Route to Nano Self-Assembly  

NLE Websites -- All DOE Office Websites (Extended Search)

A New Route to Nano Self-Assembly Print A New Route to Nano Self-Assembly Print If the promise of nanotechnology is to be fulfilled, nanoparticles will have to be able to make something of themselves. An important advance toward this goal has been achieved by researchers who have found a simple and yet powerfully robust way to induce nanoparticles to assemble themselves into complex arrays. By adding specific types of small molecules to mixtures of nanoparticles and polymers, they were able to direct the self-assembly of the nanoparticles into arrays of one, two, and even three dimensions with no chemical modification of either the nanoparticles or the block copolymers. In addition, the application of external stimuli, such as light and/or heat, can be used to further direct the assemblies of nanoparticles for even finer and more complex structural details, a result verified by small-angle x-ray scattering (SAXS) at the ALS.

248

Multi-channel medical imaging system  

Science Conference Proceedings (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

249

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

250

Design and Formation of a Large, Tetrahedral, Metal-ligand Cluster Using 1,1'-Binaphthyl Ligands  

DOE Green Energy (OSTI)

Many chemists have been fascinated with the development of discrete supramolecular structures that encapsulate guest molecules. These structures can be assembled through covalent or hydrogen bonds, electrostatic or metal-ligand interactions. These host structures have provided valuable insight into the forces involved in small molecule recognition. Our work has focused on the design and study of metal-ligand clusters of varying sizes. The naphthalene [M{sub 4}L{sub 6}]{sup 12-} cluster 1, shown in Figure 1, has demonstrated diastereoselective guest binding and chiral induction properties as well as the ability to catalyze reactions carried out inside the cavity in an enzyme-like manner. However, the size of the cavity (ca. 300-500 {angstrom}{sup 3}) has often limited the scope of substrates for these transformations.

Biros, Shannon M.; Yeh, Robert M.; Raymond, Kenneth N.

2008-03-13T23:59:59.000Z

251

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

Science Conference Proceedings (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

252

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

253

Computational methods for molecular docking  

Science Conference Proceedings (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

254

Soft X-ray Spectroscopy of C60/Copper Phthalocyanine/MoO3 Interfaces: Role of Reduced MoO3 on Energetic Band Alignment and Improved Performance  

Science Conference Proceedings (OSTI)

The interfacial electronic structure of C{sub 60}/copper phthalocyanine (CuPc)/molybdenum trioxide (MoO{sub 3}) thin films grown in situ on indium tin oxide (ITO) substrates has been studied using synchrotron radiation-excited photoelectron spectroscopy in an attempt to understand the influence of oxide interlayers on the performance of small molecule organic photovoltaic devices. The MoO{sub 3} layer on ITO is found to significantly increase the work function of the substrate and induces large interface dipoles and band bending at the CuPc/MoO{sub 3} interface. The large band bending confirms the formation of an internal potential that assists hole extraction from the CuPc layer to the electrode. The electronic structure of the MoO{sub 3} layer on ITO was also examined using various soft X-ray spectroscopies to probe the conductive nature of the MoO{sub 3} thin film.

S Cho; L Piper; A DeMasi; A Preston; K Smith; K Chauhan; R Hatton; T Jones

2011-12-31T23:59:59.000Z

255

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

256

Etsuko Fujita  

NLE Websites -- All DOE Office Websites (Extended Search)

Etsuko Fujita Etsuko Fujita Senior Chemist Chemistry Department Building 555 Brookhaven National Laboratory P.O. Box 5000 Upton, NY 11973-5000 Phone: (631) 344-4356 FAX: (631) 344-5815 e-mail Artificial Photosynthesis Group Research Interests Photochemistry of transition-metal complexes, organometallic compounds, and band-gap-narrowed semiconductors, photochemical and electrochemical CO2 reduction and water splitting, small molecule activation, and bio-inspired catalysis for fuel production Education B.S. Ochanomizu University, Japan, March, 1972 Ph.D. Georgia Institute of Technology, December, 1976 Professional Employment Research Associate, Department of Applied Science, Brookhaven National Laboratory, 1976-78 Assistant Chemist 1978-81, Associate Chemist, 1981-84, then Chemistry Associate (1984-86), Department of Applied Science, BNL

257

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

DOE Green Energy (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

258

Targeted Radiotherapy of Estrogen Receptor Positive Tumors  

DOE Green Energy (OSTI)

The overall objectives of the proposal were to develop estrogen receptor (ER) binding small molecule radiopharmaceuticals for targeted radiotherapy of ER positive (ER+) tumors. In particular, this proposal focused on embedding a {sup 186,188}Re or a {sup 32}P radionuclide into an estrogen steroidal framework by isosteric substitution such that the resulting structure is topologically similar to the estrogen (estrogen mimic). The estrogen mimic molecules expected to bind to the ER and exhibit biodistribution akin to that of native estrogen due to structural mimicry. It is anticipated that the {sup 186,188}Re- or a {sup 32}P-containing estrogen mimics will be useful for targeted molecular radiotherapy of ER+ tumors. It is well established that the in vivo target tissue uptake of estrogen like steroidal molecules is related to the binding of the steroids to sex hormone binding globulin (SHBG). SHBG is important in the uptake of estrogens and testosterone in target tissues by SHBG receptors on the cell surface. However, hitherto the design of estrogen like small molecule radiopharmaceuticals was focused on optimizing ER binding characteristics without emphasis on SHBG binding properties. Consequently, even the molecules with good ER affinity in vitro, performed poorly in biodistribution studies. Based on molecular modeling studies the proposal focused on developing estrogen mimics 1-3 which were topologically similar to native estrogens, and form hydrogen bonds in ER and SHBG in the same manner as those of native estrogens. To this end the technical objectives of the proposal focused on synthesizing the rhenium-estrone and estradiol mimics 1 and 2 respectively, and phosphorous estradiol mimic 3 and to assess their stability and in vitro binding characteristics to ER and SHBG.

Raghavan Rajagopalan

2006-08-31T23:59:59.000Z

259

LEDs  

NLE Websites -- All DOE Office Websites (Extended Search)

Biomedical devices from ultraviolet Biomedical devices from ultraviolet LEDs February 24, 2012 LEDs produce light in the ultraviolet range A process for creating glass-based, inorganic light-emitting diodes (LEDs) that produce light in the ultraviolet range has been developed by a multinational team of scientists. The work, reported in the online Nature Communications, is a step toward biomedical devices with active components made from nanostructured systems. Solution-processed inorganic nanocrystals hold promise LEDs based on solution-processed inorganic nanocrystals have promise for use in environmental and biomedical diagnostics because they are cheap to produce, - 2 - robust, and chemically stable. But development has been hampered by the difficulty of achieving ultraviolet emission. In their paper, LANL's Sergio Brovelli and a research team lead by Alberto Paleari at the

260

STATEMENT OF CONSIDERATIONS REQUEST BY CAMBRIOS TECHNOLOGIES CORPORATION FOR AN  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

CAMBRIOS TECHNOLOGIES CORPORATION FOR AN CAMBRIOS TECHNOLOGIES CORPORATION FOR AN ADVANCE WAIVER OF THE GOVERNMENT'S DOMESTIC AND FOREIGN PATENT RIGHTS UNDER DOE COOPERATNE AGREEMENT DE-EE0003254; DOE WANER NO. W(A)2011-012; CHl593 The Petitioner, Cambrios Technologies Corporation (CAMBRIOS), has requested an Advance Waiver of the Government's domestic and foreign rights to inventions in the above cited research and development cooperative agreement issued by DOE's National Energy Technology Laboratory (NETL). See attached CAMBRIOS' Petition, Answer 1. Subject ofthe R&D Contract Title: Solution Processable Transparent Conductive Hole Injection Electrode for OLEO SSL The purpose ofthe project is to develop a solution processable transparent conducting hole injection (TCHI) electrode for OLEO SSL (Organic Light Emitting Diode-Solid State Lighting)

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

Quantitative Determination of Chemical Processes by Dynamic Nuclear Polarization Enhanced Nuclear Magnetic Resonance Spectroscopy  

E-Print Network (OSTI)

Dissolution dynamic nuclear polarization (DNP) provides several orders of magnitude of NMR signal enhancement by converting the much larger electron spin polarization to nuclear spin polarization. Polarization occurs at low temperature (1.4K) and is followed by quickly dissolving the sample for room temperature NMR detection. DNP is generally applicable to almost any small molecules and can polarize various nuclei including 1H, 19F and 13C. The large signal from DNP enhancement reduces the limit of detection to micromolar or sub-micromolar concentration in a single scan. Since DNP enhancement often provides the only source for the observable signal, it enables tracking of the polarization flow. Therefore, DNP is ideal for studying chemical processes. Here, quantitative tools are developed to separate kinetics and spin relaxation, as well as to obtain structural information from these measurements. Techniques needed for analyzing DNP polarized sample are different from those used in conventional NMR because a large, yet non-renewable hyperpolarization is available. Using small flip angle pulse excitation, the hyperpolarization can still be divided into multiple scans. Based on this principle, a scheme is presented that allows reconstruction of indirect spectral dimensions similarly to conventional 2D NMR. Additionally, small flip angle pulses can be used to obtain a succession of scans separated in time. A model describing the combined effects of the evolution of a chemical process and of spin-lattice relaxation is shown. Applied to a Diels-Alder reaction, it permitted measuring kinetics along with the effects of auto- and cross-relaxation. DNP polarization of small molecules also shows significant promise for studying protein-ligand interaction. The binding of fluorinated ligands to the protease trypsin was studied through the observation of various NMR parameter changes, such as line width, signal intensity and chemical shift of the ligands. Intermolecular polarization transfer from hyperpolarized ligand to protein can further provide information about the binding pocket of the protein. As an alternative to direct observation of protein signal, a model is presented to describe a two-step intermolecular polarization transfer between competitively binding ligands mediated through the common binding pocket of the protein. The solutions of this model relate the evolution of signal intensities to the intermolecular cross relaxation rates, which depend on individual distances in the binding epitope. In summary, DNP provides incomparable sensitivity, speed and selectivity to NMR. Quantitative models such as those discussed here enable taking full advantage of these benefits for the study of chemical processes.

Zeng, Haifeng

2012-05-01T23:59:59.000Z

262

Application of Dissolution Dynamic Nuclear Polarization to the Characterization of Reactions Involving Large Molecules  

E-Print Network (OSTI)

Nuclear magnetic resonance (NMR) spectroscopy is one of the most important analytical tools for organic and biological chemistry. It provides not only detailed information on the structure of small molecules and macromolecules, but also on molecular interactions. Because of the inherent low sensitivity of NMR, a long signal averaging time or a high spin concentration is often required. A variety of methods have been explored to improve the sensitivity of NMR. Especially, large signal gains can be obtained by hyperpolarization of the nuclear spins. NMR signals of hyperpolarized samples are enhanced by several orders of magnitude. Dissolution Dynamic Nuclear Polarization (D-DNP) is a versatile technique capable of polarizing many different nuclei in the solid state, and subsequently providing a hyperpolarized liquid sample following a dissolution step. The resulting signal enhancement has made it possible to obtain detailed information in research fields as varied as metabolic imaging or enzyme catalysis. This dissertation aims to extend the applicability of D-DNP into new areas of chemistry, which involve the characterization of interactions and reactions involving large molecules. In a first project, fluorine hyperpolarization is exploited to investigate protein-ligand interactions. The enhancement of 19F signal allows for the detection of submicromolar concentrations of fluorinated ligands in the strong-, intermediate-, and weak-binding regimes. Several NMR parameters are utilized to observe ligand binding to the macromolecule, and to determine dissociation constants. In a second project, competitive binding of ligands to the same binding pocket on a protein is investigated. Here, polarization flows from a first ligand hyperpolarized on protons to the protein, and then to the second ligand. The buildup in function of time of the signals due to this relayed nuclear Overhauser effect contains structural information on the binding epitope. In a third project, the aim is to directly detect a larger molecule, a polymer, which has been synthesized starting from hyperpolarized monomers. Using DNP, single scan observation of 13C, a common nucleus with large chemical shift dispersion, is possible. Time resolved 13C NMR spectroscopy in combination with kinetic models permits the description of polymerization reaction of the living anionic polymerization of styrene. In summary, several approaches have been investigated for utilizing a large hyperpolarization initially produced on small molecules, for the benefit of characterizing properties of macromolecules. These developments extend the capabilities of D-DNP and demonstrate the potential for leading to new applications in fields as diverse as drug discovery and polymer science.

Lee, Youngbok

2013-05-01T23:59:59.000Z

263

Differential Reactivity between Two Copper Sites in Peptidylglycine r-Hydroxylating Monooxygenase  

SciTech Connect

Peptidylglycine {alpha}-hydroxylating monooxygenase (PHM) catalyzes the stereospecific hydroxylation of the C{alpha} of C-terminal glycine-extended peptides and proteins, the first step in the activation of many peptide hormones, growth factors, and neurotransmitters. The crystal structure of the enzyme revealed two nonequivalent Cu sites (Cu{sub M} and Cu{sub H}) separated by {approx}11 {angstrom}. In the resting state of the enzyme, Cu{sub M} is coordinated in a distorted tetrahedral geometry by one methionine, two histidines, and a water molecule. The coordination site of the water molecule is the position where external ligands bind. The Cu{sub H} has a planar T-shaped geometry with three histidines residues and a vacant position that could potentially be occupied by a fourth ligand. Although the catalytic mechanism of PHM and the role of the metals are still being debated, Cu{sub M} is identified as the metal involved in catalysis, while Cu{sub H} is associated with electron transfer. To further probe the role of the metals, we studied how small molecules such as nitrite (NO{sub 2}{sup -}), azide (N{sub 3}{sup -}), and carbon monoxide (CO) interact with the PHM copper ions. The crystal structure of an oxidized nitrite-soaked PHMcc, obtained by soaking for 20 h in mother liquor supplemented with 300 mM NaNO{sub 2}, shows that nitrite anion coordinates Cu{sub M} in an asymmetric bidentate fashion. Surprisingly, nitrite does not bind Cu{sub H}, despite the high concentration used in the experiments (nitrite/protein > 1000). Similarly, azide and carbon monoxide coordinate Cu{sub M} but not Cu{sub H} in the PHMcc crystal structures obtained by cocrystallization with 40 mM NaN{sub 3} and by soaking CO under 3 atm of pressure for 30 min. This lack of reactivity at the Cu{sub H} is also observed in the reduced form of the enzyme: CO binds Cu{sub M} but not Cu{sub H} in the structure of PHMcc obtained by exposure of a crystal to 3 atm CO for 15 min in the presence of 5 mM ascorbic acid (reductant). The necessity of Cu{sub H} to maintain its redox potential in a narrow range compatible with its role as an electron-transfer site seems to explain the lack of coordination of small molecules to Cu{sub H}; coordination of any external ligand will certainly modify its redox potential.

E Chufan; S Prigge; X Siebert; B Eipper; R Mains; L Amzel

2011-12-31T23:59:59.000Z

264

Anthrax Lethal Factor  

NLE Websites -- All DOE Office Websites (Extended Search)

Thiang Yian Wong, Robert Schwarzenbacher and Robert C. Liddington Thiang Yian Wong, Robert Schwarzenbacher and Robert C. Liddington The Burnham Institute, 10901 North Torrey Pines Road, La Jolla, CA 92037. Anthrax Toxin is a major virulence factor in the infectious disease, Anthrax1. This toxin is produced by Bacillus anthracis, which is an encapsulated, spore-forming, rod-shaped bacterium. Inhalation anthrax, the most deadly form, is contracted through breathing spores. Once spores germinate within cells of the immune system called macrophages2, bacterial cells are released into the bloodstream. There they proliferate rapidly and secrete Anthrax Toxin, ultimately leading to septic shock and death. Although antibiotics may be used to kill the bacteria, the level of toxin has often become so high in the bloodstream that removing the bacteria alone is not sufficient to prevent death. Therefore, the design of anti-toxins offers the prospect of treatment in the advanced stages of infection. Together with collaborators from the NIH and Harvard Medical School, we are involved in the atomic resolution study of the Anthrax Toxin components and their complexes, including small molecules with therapeutic potential. Data collection at SSRL and other synchrotron radiation sources has been key to the advances made in this research so far and is expected to play a continuing role in the future.

265

Laser Seeding Yields High-Power Coherent Terahertz Radiation  

NLE Websites -- All DOE Office Websites (Extended Search)

Laser Seeding Yields High-Power Coherent Terahertz Radiation Print Laser Seeding Yields High-Power Coherent Terahertz Radiation Print Researchers at Berkeley Lab have been exploring the ways coherent synchrotron radiation (CSR) is generated in electron storage rings when femtosecond lasers are used to carve out ultrafast x-ray pulses by femtoslicing (see "Tailored Terahertz Pulses from a Laser-Modulated Electron Beam"). In their most recent work, the researchers reported the first observation of seeding an instability of the electron beam by the laser, and they presented a physical model that shows how this occurs under the proper conditions. Such a mechanism makes it possible to control the instability onset and to exploit its gain for the generation of pulses of terahertz CSR of unprecedented power. Terahertz radiation with a wavelength from about 1 cm to about 100 microns between the microwave and the infrared would provide access to a large number of fundamental phenomena. To mention only some of them: excited electrons orbit, small molecules rotate, proteins vibrate, superconducting energy gaps resonate, and gaseous and solid-state plasmas oscillate at terahertz frequencies. But generating terahertz radiation is ordinarily a challenging task for any kind of source, including storage-ring-based synchrotron light sources. The new findings by the ALS group could represent a significant step toward satisfying the need for powerful terahertz sources.

266

Photoexcitation of a Volume Plasmon in Buckyballs  

NLE Websites -- All DOE Office Websites (Extended Search)

Photoexcitation of a Volume Plasmon in Buckyballs Print Photoexcitation of a Volume Plasmon in Buckyballs Print For molecules made from a single element, buckyballs (carbon-60) are very large. They mark the transition from atoms to solids. In atoms and small molecules, the behavior of electrons is accounted individually; in bulk materials, a sea of innumerable electrons can behave en masse, yielding a very different description of electronic structure. Buckyballs perch on the cusp between these states, as evidenced by the discovery in the early 1990s that, when subject to excitation energy of about 22 eV, the four valence electrons belonging to each of the 60 carbon atoms in a buckyball, 240 in all, act collectively, resulting in a "surface plasmon." This collective motion is a back-and-forth oscillation of the whole cloud of valence electrons, relative to the effectively rigid cage of carbon cores. Now, the latest results from a U.S.-German collaboration on the electronic structure of photoexcited buckyball ions show an additional resonance near 40 eV, characterized as a volume plasmon made possible by the special fullerene geometry.

267

Photoexcitation of a Volume Plasmon in Buckyballs  

NLE Websites -- All DOE Office Websites (Extended Search)

Photoexcitation of a Volume Photoexcitation of a Volume Plasmon in Buckyballs Photoexcitation of a Volume Plasmon in Buckyballs Print Wednesday, 31 August 2005 00:00 For molecules made from a single element, buckyballs (carbon-60) are very large. They mark the transition from atoms to solids. In atoms and small molecules, the behavior of electrons is accounted individually; in bulk materials, a sea of innumerable electrons can behave en masse, yielding a very different description of electronic structure. Buckyballs perch on the cusp between these states, as evidenced by the discovery in the early 1990s that, when subject to excitation energy of about 22 eV, the four valence electrons belonging to each of the 60 carbon atoms in a buckyball, 240 in all, act collectively, resulting in a "surface plasmon." This collective motion is a back-and-forth oscillation of the whole cloud of valence electrons, relative to the effectively rigid cage of carbon cores. Now, the latest results from a U.S.-German collaboration on the electronic structure of photoexcited buckyball ions show an additional resonance near 40 eV, characterized as a volume plasmon made possible by the special fullerene geometry.

268

Organic light-emitting devices using spin-dependent processes  

DOE Patents (OSTI)

The maximum luminous efficiency of organic light-emitting materials is increased through spin-dependent processing. The technique is applicable to all electro-luminescent processes in which light is produced by singlet exciton decay, and all devices which use such effects, including LEDs, super-radiant devices, amplified stimulated emission devices, lasers, other optical microcavity devices, electrically pumped optical amplifiers, and phosphorescence (Ph) based light emitting devices. In preferred embodiments, the emissive material is doped with an impurity, or otherwise modified, to increase the spin-lattice relaxation rate (i.e., decrease the spin-lattice time), and hence raise the efficiency of the device. The material may be a polymer, oligomer, small molecule, single crystal, molecular crystal, or fullerene. The impurity is preferably a magnetic or paramagnetic substance. The invention is applicable to IR, UV, and other electromagnetic radiation generation and is thus not limited to the visible region of the spectrum. The methods of the invention may also be combined with other techniques used to improve device performance.

Vardeny, Z. Valy (Salt Lake City, UT); Wohlgenannt, Markus (Salt Lake City, UT)

2010-03-23T23:59:59.000Z

269

A New Route to Nano Self-Assembly  

NLE Websites -- All DOE Office Websites (Extended Search)

A New Route to Nano Self-Assembly A New Route to Nano Self-Assembly A New Route to Nano Self-Assembly Print Wednesday, 24 February 2010 00:00 If the promise of nanotechnology is to be fulfilled, nanoparticles will have to be able to make something of themselves. An important advance toward this goal has been achieved by researchers who have found a simple and yet powerfully robust way to induce nanoparticles to assemble themselves into complex arrays. By adding specific types of small molecules to mixtures of nanoparticles and polymers, they were able to direct the self-assembly of the nanoparticles into arrays of one, two, and even three dimensions with no chemical modification of either the nanoparticles or the block copolymers. In addition, the application of external stimuli, such as light and/or heat, can be used to further direct the assemblies of nanoparticles for even finer and more complex structural details, a result verified by small-angle x-ray scattering (SAXS) at the ALS.

270

Charge Transport Anisotropy Due to Grain Boundaries in Directionally  

NLE Websites -- All DOE Office Websites (Extended Search)

Charge Transport Anisotropy Due to Grain Charge Transport Anisotropy Due to Grain Boundaries in Directionally Crystallized Thin Films of Regio-Regular Poly(3-hexylthiophene) Semicrystalline polymers, such as polythiophenes, hold much promise as active layers in printable electronic devices such as photovoltaic cells, sensors, and thin film transistors. As organic semiconductors approach commercialization, there is a need to better understand the relationship between charge transport and microstructure, in particular, to identify the inherent bottlenecks to charge transport. In semicrystalline and polycrystalline materials, charge transport is most likely dominated by grain-boundary effects, although the exact mechanism is not well understood. Unfortunately, grain boundaries in semicrystalline thin films are difficult to characterize: the grains are too small to allow for measurements across individual grain boundaries (as is often done for polycrystalline films of small molecules) and bulk measurements are complicated by the unknown orientation of polymer chains within the grain. To better understand the effect of chain orientation on grain boundaries, we use anisotropic thin films of poly(3-hexylthiophene) (P3HT) - one of the most well-studied polymeric semiconductors, as a tool to study charge transport.

271

Laser Seeding Yields High-Power Coherent Terahertz Radiation  

NLE Websites -- All DOE Office Websites (Extended Search)

Laser Seeding Yields High-Power Coherent Terahertz Radiation Print Laser Seeding Yields High-Power Coherent Terahertz Radiation Print Researchers at Berkeley Lab have been exploring the ways coherent synchrotron radiation (CSR) is generated in electron storage rings when femtosecond lasers are used to carve out ultrafast x-ray pulses by femtoslicing (see "Tailored Terahertz Pulses from a Laser-Modulated Electron Beam"). In their most recent work, the researchers reported the first observation of seeding an instability of the electron beam by the laser, and they presented a physical model that shows how this occurs under the proper conditions. Such a mechanism makes it possible to control the instability onset and to exploit its gain for the generation of pulses of terahertz CSR of unprecedented power. Terahertz radiation with a wavelength from about 1 cm to about 100 microns between the microwave and the infrared would provide access to a large number of fundamental phenomena. To mention only some of them: excited electrons orbit, small molecules rotate, proteins vibrate, superconducting energy gaps resonate, and gaseous and solid-state plasmas oscillate at terahertz frequencies. But generating terahertz radiation is ordinarily a challenging task for any kind of source, including storage-ring-based synchrotron light sources. The new findings by the ALS group could represent a significant step toward satisfying the need for powerful terahertz sources.

272

Photoexcitation of a Volume Plasmon in Buckyballs  

NLE Websites -- All DOE Office Websites (Extended Search)

Photoexcitation of a Volume Plasmon in Buckyballs Print Photoexcitation of a Volume Plasmon in Buckyballs Print For molecules made from a single element, buckyballs (carbon-60) are very large. They mark the transition from atoms to solids. In atoms and small molecules, the behavior of electrons is accounted individually; in bulk materials, a sea of innumerable electrons can behave en masse, yielding a very different description of electronic structure. Buckyballs perch on the cusp between these states, as evidenced by the discovery in the early 1990s that, when subject to excitation energy of about 22 eV, the four valence electrons belonging to each of the 60 carbon atoms in a buckyball, 240 in all, act collectively, resulting in a "surface plasmon." This collective motion is a back-and-forth oscillation of the whole cloud of valence electrons, relative to the effectively rigid cage of carbon cores. Now, the latest results from a U.S.-German collaboration on the electronic structure of photoexcited buckyball ions show an additional resonance near 40 eV, characterized as a volume plasmon made possible by the special fullerene geometry.

273

Gas Phase Moleculer Dynamics (GPMD) Group | Chemistry Department |  

NLE Websites -- All DOE Office Websites (Extended Search)

Research Program Research Program The research within the Gas Phase Molecular Dynamics program spans spectroscopy, kinetics and dynamics, with input from both experiment and theory. The broad topics of recent and current focus are Development of new spectroscopic methods to probe transient molecules of importance to combustion Application of these methods to collisional dynamics and kinetics Theoretical predictions of vibrational spectra of small molecules and radicals Development and use of computational methods in reaction kinetics and dynamics, optimizing accuracy and efficiency to the size of the problem The group has long experience in the application of transient frequency modulation (FM) spectroscopy methods for probing radicals, and using this method for polarized photofragment Doppler spectroscopy and kinetics. More recently, FM applications in double resonance have been developed for spectral simplification and assignments, and for saturation recovery and transfer kinetics to study collisional energy and polarization transfer. Sub-Doppler saturation methods with FM probing have recently been applied to a variety of nuclear hyperfine structure problems in spectroscopy and dynamics. Frequency comb-stabilized diode lasers in the near infrared have been used for highly precise frequency-domain measurements of pressure broadening and line shape studies of collision effects.

274

RAPIDD Gives ALS Users a Faster Path to Beam Time  

NLE Websites -- All DOE Office Websites (Extended Search)

RAPIDD Gives ALS Users a Faster RAPIDD Gives ALS Users a Faster Path to Beam Time RAPIDD Gives ALS Users a Faster Path to Beam Time Print Monday, 28 October 2013 08:31 ALS users are invited to check out our web pages detailing our new RAPIDD proposal process. This combined process for Rapid Access Proposals, Industry, and Director's Discretion beam time accommodates users who require limited but rapid access to the ALS. Proposals may be submitted at any time. RAPIDD complements the existing six-month General User Proposal process, which remains the access mechanism of choice for users who require significant beam time for an extended program of research, or for those wanting to perform complex experiments involving setup or reorganization of equipment at a beamline. The ALS structural biology community has been using RAPIDD for a year, with 160 proposals receiving beam time in that period. As of July 2013, RAPIDD access was extended to beamlines 7.3.3 (SAXS/WAXS), 8.3.2 (microtomography) and 11.3.1 (small molecule crystallography) and to users from industrial groups.

275

Photoexcitation of a Volume Plasmon in Buckyballs  

NLE Websites -- All DOE Office Websites (Extended Search)

Photoexcitation of a Volume Plasmon in Buckyballs Print Photoexcitation of a Volume Plasmon in Buckyballs Print For molecules made from a single element, buckyballs (carbon-60) are very large. They mark the transition from atoms to solids. In atoms and small molecules, the behavior of electrons is accounted individually; in bulk materials, a sea of innumerable electrons can behave en masse, yielding a very different description of electronic structure. Buckyballs perch on the cusp between these states, as evidenced by the discovery in the early 1990s that, when subject to excitation energy of about 22 eV, the four valence electrons belonging to each of the 60 carbon atoms in a buckyball, 240 in all, act collectively, resulting in a "surface plasmon." This collective motion is a back-and-forth oscillation of the whole cloud of valence electrons, relative to the effectively rigid cage of carbon cores. Now, the latest results from a U.S.-German collaboration on the electronic structure of photoexcited buckyball ions show an additional resonance near 40 eV, characterized as a volume plasmon made possible by the special fullerene geometry.

276

Fabrication of Ordered Array of Tips-pentacene Micro- and Nano-scale Single Crystals  

E-Print Network (OSTI)

As an important type of organic semiconductors, organic small molecule crystals have great potential for low-cost applications such as plastic solar cells (PSC), organic light emitting diodes (OLED) and organic field-effect transistors (OFET). Among numerous molecular crystals, 6, 13-Bis(triisopropylsilylethynyl)pentacene (Tips-pentacene) has aroused much attention because it combines good solubility in common solvents and strong ?-? stacking from self-assembly. However, the inability to achieve ordered array of Tips-pentacene prevents the fabrication of high-performance organic integrated circuits. In this work, two new fabrication methods to pattern Tips-pentacene micro- and nano-scale single crystals are proposed. Both methods are facilitated by nanofabrication techniques such as nanoimprint and photolithography. In the first method, the surface of a silicon substrate is treated by surfactant coating and Tips-pentacene single crystals are deposited in squared patterns. In the second method, we made an ordered array of Tips-pentacene single crystals confined in Teflon-AF patterns. In both techniques, the effects of solvent type, processing temperature and template pattern size on crystal morphology and size are systematically studied.

Xia, Ning

2013-05-01T23:59:59.000Z

277

Biochemical and biophysical characterization of the transmissible gastroenteritis coronavirus fusion core  

Science Conference Proceedings (OSTI)

Transmissible gastroenteritis coronavirus (TGEV) is one of the most destructive agents, responsible for the enteric infections that are lethal for suckling piglets, causing enormous economic loss to the porcine fostering industry every year. Although it has been known that TGEV spiker protein is essential for the viral entry for many years, the detail knowledge of the TGEV fusion protein core is still very limited. Here, we report that TGEV fusion core (HR1-SGGRGG-HR2), in vitro expressed in GST prokaryotic expression system, shares the typical properties of the trimer of coiled-coil heterodimer (six {alpha}-helix bundle), which has been confirmed by a combined series of biochemical and biophysical evidences including size exclusion chromatography (gel-filtration), chemical crossing, and circular diagram. The 3D homologous structure model presents its most likely structure, extremely similar to those of the coronaviruses documented. Taken together, TGEV spiker protein belongs to the class I fusion protein, characterized by the existence of two heptad-repeat (HR) regions, HR1 and HR2, and the present knowledge about the truncated TGEV fusion protein core may facilitate in the design of the small molecule or polypeptide drugs targeting the membrane fusion between TGEV and its host.

Ma Guangpeng [Department of Preventive Veterinary, College of Veterinary Medicine, Northeast Agriculture University, 150030 Harbin (China); Feng Youjun [Laboratory of Molecular Immunology and Molecular Virology, Institute of Microbiology, Chinese Academy of Sciences, Beijing 100080 (China); Graduate School of the Chinese Academy of Sciences (China); Gao Feng [Laboratory of Molecular Immunology and Molecular Virology, Institute of Microbiology, Chinese Academy of Sciences, Beijing 100080 (China); China Agricultural University, Beijing 100094 (China); Wang Jinzi [China Agricultural University, Beijing 100094 (China); Liu Cheng [China Agricultural University, Beijing 100094 (China); Li Yijing [Department of Preventive Veterinary, College of Veterinary Medicine, Northeast Agriculture University, 150030 Harbin (China)]. E-mail: yijingli@163.com

2005-12-02T23:59:59.000Z

278

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

SciTech Connect

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

279

Structural Plasticity of Malaria Dihydroorotate Dehydrogenase Allows Selective Binding of Diverse Chemical Scaffolds  

SciTech Connect

Malaria remains a major global health burden and current drug therapies are compromised by resistance. Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) was validated as a new drug target through the identification of potent and selective triazolopyrimidine-based DHODH inhibitors with anti-malarial activity in vivo. Here we report x-ray structure determination of PfDHODH bound to three inhibitors from this series, representing the first of the enzyme bound to malaria specific inhibitors. We demonstrate that conformational flexibility results in an unexpected binding mode identifying a new hydrophobic pocket on the enzyme. Importantly this plasticity allows PfDHODH to bind inhibitors from different chemical classes and to accommodate inhibitor modifications during lead optimization, increasing the value of PfDHODH as a drug target. A second discovery, based on small molecule crystallography, is that the triazolopyrimidines populate a resonance form that promotes charge separation. These intrinsic dipoles allow formation of energetically favorable H-bond interactions with the enzyme. The importance of delocalization to binding affinity was supported by site-directed mutagenesis and the demonstration that triazolopyrimidine analogs that lack this intrinsic dipole are inactive. Finally, the PfDHODH-triazolopyrimidine bound structures provide considerable new insight into species-selective inhibitor binding in this enzyme family. Together, these studies will directly impact efforts to exploit PfDHODH for the development of anti-malarial chemotherapy.

Deng, Xiaoyi; Gujjar, Ramesh; El Mazouni, Farah; Kaminsky, Werner; Malmquist, Nicholas A.; Goldsmith, Elizabeth J.; Rathod, Pradipsinh K.; Phillips, Margaret A.; (UWASH); (UTSMC)

2010-01-20T23:59:59.000Z

280

Uptake and distribution of technetium in several marine algae  

SciTech Connect

The uptake or chemical form of technetium in different marine algae (Acetabularia, Cystoseira, Fucus) has been examined and a simple model to explain the uptake of technetium in the unicellular alga, Acetabularia, has been conceptualized. At low concentrations in the external medium, Acetabularia can rapidly concentrate technetium. Concentration factors in excess of 400 can be attained after a time of about 3 weeks. At higher mass concentrations in the medium, uptake of technetium by Acetabularia becomes saturated resulting in a decreased concentration factor (approximately 10 after 4 weeks). Approximately 69% of the total radioactivity present in /sup 95m/Tc labelled Acetabularia is found in the cell cytosol. In Fucus vesiculosus, labelled with /sup 95m/Tc, a high percentage of technetium is present in soluble ionic forms while approximately 40% is bound, in this brown alga, in proteins and polysaccharides associated with cell walls. In the algal cytosol of Fucus vesiculosus, about 45% of the /sup 95m/Tc appears to be present as anionic TcO/sup -//sub 4/ and the remainder is bound to small molecules. 8 references, 5 figures, 1 table.

Bonotto, S.; Gerber, G.B.; Garten, C.T. Jr.; Vandecasteele, C.M.; Myttenaere, C.; Van Baelen, J.; Cogneau, M.; van der Ben, D.

1983-01-01T23:59:59.000Z

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281

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

282

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

DOE Green Energy (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

283

Influence of adsorbed Bi on the chemisorption properties of Pt(111): H/sub 2/, CO, and O/sub 2/  

DOE Green Energy (OSTI)

The growth modes and interactions of vapor-deposited Bi on a clean Pt(111) surface and its effects on the chemisorption of H/sub 2/, CO, and O/sub 2/ have been monitored by Auger electron spectroscopy (AES), low-energy electron diffraction (LEED), and thermal desorption mass spectroscopy (TDMS). For submonolayer Bi coverages, LEED patterns were observed to progress with increasing coverage through p(2 x 2), (..sqrt..3 x ..sqrt..3)R30/sup 0/, p(3 x 3), and p(4 x 4) structures. The Bi TDMS and AES data are consistent with absolute coverages of 0.25, 0.33, 0.44, and 0.56, respectively. For submonolayer coverages of this s/sup 2/p/sup n/-type metal, Bi adatoms are strongly repulsive and maximize their spacing subject to the constraints of the Pt(111) sites. This is to be contrasted with d/sup n/s/sup m/-type metals such as Ag, Cu, and Au on Pt(111), which show attractive interactions and coalesce into 2d islands. In chemisorption of small molecules on Pt(111), each Bi adatom blocks about two Pt surface atoms. An ensemble of two adjacent Pt sites is required for both dissociative H/sub 2/ and molecular O/sub 2/ adsorption vs one site for CO adsorption; therefore, uptake of the former adsorbates is much more severely attenuated at theta/sub Bi/ increases.

Paffett, M.T.; Campbell, C.T.; Taylor, T.N.

1984-01-01T23:59:59.000Z

284

Application of NMR Methods to Identify Detection Reagents for Use in the Development of Robust Nanosensors  

SciTech Connect

Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful technique for studying bi-molecular interactions at the atomic scale. Our NMR lab is involved in the identification of small molecules, or ligands that bind to target protein receptors, such as tetanus (TeNT) and botulinum (BoNT) neurotoxins, anthrax proteins and HLA-DR10 receptors on non-Hodgkin's lymphoma cancer cells. Once low affinity binders are identified, they can be linked together to produce multidentate synthetic high affinity ligands (SHALs) that have very high specificity for their target protein receptors. An important nanotechnology application for SHALs is their use in the development of robust chemical sensors or biochips for the detection of pathogen proteins in environmental samples or body fluids. Here, we describe a recently developed NMR competition assay based on transferred nuclear Overhauser effect spectroscopy (trNOESY) that enables the identification of sets of ligands that bind to the same site, or a different site, on the surface of TeNT fragment C (TetC) than a known ''marker'' ligand, doxorubicin. Using this assay, we can identify the optimal pairs of ligands to be linked together for creating detection reagents, as well as estimate the relative binding constants for ligands competing for the same site.

Cosman, M; Krishnan, V V; Balhorn, R

2004-04-29T23:59:59.000Z

285

New architectures for integrated photoelectrochemical systems. Final report, Sept. 1998 - Dec. 2001  

DOE Green Energy (OSTI)

During the three year grant period, significant progress has been made toward the accomplishment of each of the goals outlined in the original proposal. The budget proposed for the project was also expended fully, as originally projected. In accord with these objectives, we have prepared an array of new macromolecules and supramolecular aggregates in which a light-sensitive organic group initiates long range photoinduced electron transfer in this designed heterogeneous environment. In doing so, we have developed several new synthetic methodologies for accurate spatial definition of these polymeric arrays on a nanometer to micrometer scale. We have used these integrated materials to define the photophysical principles that control vectorial energy and electron migration over distances that are large compared with the dimensions of most small molecules. By attaching these same molecules to the surface of a metal or semiconductor electrode, we have obtained chemically modified surfaces that function as efficient vehicles for conversion of incident photons to chemical or electrical energy. Thus, we have investigated: (1) the synthesis and characterization of new polymeric and supramolecular arrays for directional electron transfer; (2) new techniques for optical imaging in self-assembled monolayers on metals (mostly gold); and (3) fundamental principles that govern long range electronic coupling along rigid molecular backbones.

Fox, Marye Anne

2002-03-31T23:59:59.000Z

286

Geometric Restraint Drives On- and Off-pathway Catalysis by the Escherichia coli Menaquinol:Fumarate Reductase  

SciTech Connect

Complex II superfamily members catalyze the kinetically difficult interconversion of succinate and fumarate. Due to the relative simplicity of complex II substrates and their similarity to other biologically abundant small molecules, substrate specificity presents a challenge in this system. In order to identify determinants for on-pathway catalysis, off-pathway catalysis, and enzyme inhibition, crystal structures of Escherichia coli menaquinol:fumarate reductase (QFR), a complex II superfamily member, were determined bound to the substrate, fumarate, and the inhibitors oxaloacetate, glutarate, and 3-nitropropionate. Optical difference spectroscopy and computational modeling support a model where QFR twists the dicarboxylate, activating it for catalysis. Orientation of the C2-C3 double bond of activated fumarate parallel to the C(4a)-N5 bond of FAD allows orbital overlap between the substrate and the cofactor, priming the substrate for nucleophilic attack. Off-pathway catalysis, such as the conversion of malate to oxaloacetate or the activation of the toxin 3-nitropropionate may occur when inhibitors bind with a similarly activated bond in the same position. Conversely, inhibitors that do not orient an activatable bond in this manner, such as glutarate and citrate, are excluded from catalysis and act as inhibitors of substrate binding. These results support a model where electronic interactions via geometric constraint and orbital steering underlie catalysis by QFR.

Tomasiak, Thomas M.; Archuleta, Tara L.; Andréll, Juni; Luna-Chávez, César; Davis, Tyler A.; Sarwar, Maruf; Ham, Amy J.; McDonald, W. Hayes; Yankovskaya, Victoria; Stern, Harry A.; Johnston, Jeffrey N.; Maklashina, Elena; Cecchini, Gary; Iverson, Tina M. (Rochester-Med); (VA); (Vanderbilt); (MRCLMB); (UCSF)

2012-01-05T23:59:59.000Z

287

Cationic Main Group Compounds as Water Compatible Small Anion Receptors  

E-Print Network (OSTI)

The fluoride anion plays an important role in dental health and as a result is added to drinking water at low concentrations. If the concentration of fluoride is too high however, skeletal fluorosis can occur. Because of this, there has been significant interest in the development of water compatible anion sensors that can sense fluoride at the ppm level. This is made difficult by the high hydration enthalpy of fluoride (?H0 = -504 KJ/mol) which significantly lowers the reactivity of this anion in water. For this reason it has become the goal of the Gabbaď group, as well as other research groups to develop fluoride sensing small molecules. Such molecules should possess sufficient Lewis acidity to overcome the hydration enthalpy of the fluoride anion. A significant amount of research has been conducted on triarylboranes containing cationic moieties such as ammonium, phosphonium, and sulfonium groups. This thesis will describe additional examples of such species, including a series of ammonium boranes of the general formula [p-(Mes2B)C6H4(NMe2R)]+. As indicated by anion complexation studies, the R group present in these molecules has a notable effect on the anion affinity of the somewhat distant boron center. Another component of this thesis deals with the chemistry of newly synthesized stiboranes that are also decorated by peripheral ammonium groups. As observed for the ammonium boranes mentioned above, the ammonium groups present in these stiboranes drives anion capture, leading to zwitterionic ammonium antimonite formation.

Leamer, Lauren Anne

2013-05-01T23:59:59.000Z

288

Glycerol-Induced Membrane Stiffening: The Role of Viscous Fluid Adlayers  

Science Conference Proceedings (OSTI)

Lipid interfaces, ranging from cell membranes to thin surfactant layers that stabilize lung alveoli, are integral to living systems. Such interfaces are often subjected to mechanical forces, and because of their membrane-like geometry, they can easily deform by bending into localized folds. In this work, we explore the role of small molecules (i.e., glycerol) on the mechanical stability of model lung surfactant monolayers. We demonstrate that the presence of glycerol increases local monolayer bending stiffness by orders of magnitude. Our x-ray and neutron reflectivity measurements indicate that water is preferentially depleted, or glycerol is preferentially enriched, at the lipid headgroup/solvent interface, and that this glycerol-enriched layer extends O(10) beneath the monolayer with an adsorption free energy of 2.5 to 4.6 kJ/mol. The dramatic change in membrane bending stiffness in the presence of the sugar adlayer is understood in terms of two models: (1), lipid antiplasticization by glycerol; and (2), a continuum mechanical model of the viscous adlayer.

Pocivavsek, Luka; Gavrilov, Kseniya; Cao, Kathleen D.; Chi, Eva Y.; Li, Dongxu; Lin, Binhua; Meron, Mati; Majewski, Jaroslaw; Lee, Ka Yee C. (UNM); (UC); (LANL)

2011-12-09T23:59:59.000Z

289

Design Molecular Recognition Materials for Chiral Sensors, Separtations and Catalytic Materials  

Science Conference Proceedings (OSTI)

The goal is the development of materials that are highly sensitive and selective for chid chemicals and biochemical (such as insecticides, herbicides, proteins, and nerve agents) to be used as sensors, catalysts and separations membranes. Molecular modeling methods are being used to tailor chiral molecular recognition sites with high affinity and selectivity for specified agents. The work focuses on both silicate and non-silicate materials modified with chirally-pure fictional groups for the catalysis or separations of enantiomerically-pure molecules. Surfactant and quaternary amine templating is being used to synthesize porous frameworks, containing mesopores of 30 to 100 angstroms. Computer molecukw modeling methods are being used in the design of these materials, especially in the chid surface- modi~ing agents. Molecular modeling is also being used to predict the catalytic and separations selectivities of the modified mesoporous materials. The ability to design and synthesize tailored asymmetric molecular recognition sites for sensor coatings allows a broader range of chemicals to be sensed with the desired high sensitivity and selectivity. Initial experiments target the selective sensing of small molecule gases and non-toxic model neural compounds. Further efforts will address designing sensors that greatly extend the variety of resolvable chemical species and forming a predictive, model-based method for developing advanced sensors.

Jia, S.; Nenoff, T.M.; Provencio, P.; Qiu, Y.; Shelnutt, J.A.; Thoma, S.G.; Zhang, J.

1998-11-01T23:59:59.000Z

290

Chronic pharmacologic inhibition of EGFR leads to cardiac dysfunction in C57BL/6J mice  

Science Conference Proceedings (OSTI)

Molecule-targeted therapies like those against the epidermal growth factor receptor (EGFR) are becoming widely used in the oncology clinic. With improvements in treatment efficacy, many cancers are being treated as chronic diseases, with patients having prolonged exposure to several therapies that were previously only given acutely. The consequence of chronic suppression of EGFR activity may lead to unexpected toxicities like altered cardiac physiology, a common organ site for adverse drug effects. To explore this possibility, we treated C57BL/6J (B6) mice with two EGFR small molecule tyrosine kinase inhibitors (TKIs), irreversible EKB-569 and reversible AG-1478, orally for 3 months. In B6 female mice, chronic exposure to both TKIs depressed body weight gain and caused significant changes in left ventricular (LV) wall thickness and cardiac function. No significant differences were observed in heart weight or cardiomyocyte size but histological analysis revealed an increase in fibrosis and in the numbers of TUNEL-positive cells in the hearts from treated female mice. Consistent with histological results, LV apoptotic gene expression was altered, with significant downregulation of the anti-apoptotic gene Bcl2l1. Although there were no significant differences in any of these endpoints in treated male mice, suggesting sex may influence susceptibility to TKI mediated toxicity, the LVs of treated male mice had significant upregulation of Egf, Erbb2 and Nppb over controls. Taken together, these data suggest that chronic dietary exposure to TKIs may result in pathological and physiological changes in the heart.

Barrick, Cordelia J. [Department of Genetics, University of North Carolina, Chapel Hill, NC 27599 (United States); Curriculum in Toxicology, University of North Carolina, Chapel Hill, NC 27599 (United States); Yu Ming [Department of Genetics, University of North Carolina, Chapel Hill, NC 27599 (United States); Program in Oral Biology, University of North Carolina, Chapel Hill, NC 27599 (United States); Chao, H.-H. [Curriculum in Genetics and Molecular Biology, University of North Carolina, Chapel Hill, NC 27599 (United States); Threadgill, David W. [Department of Genetics, University of North Carolina, Chapel Hill, NC 27599 (United States); Curriculum in Toxicology, University of North Carolina, Chapel Hill, NC 27599 (United States); Program in Oral Biology, University of North Carolina, Chapel Hill, NC 27599 (United States); Curriculum in Genetics and Molecular Biology, University of North Carolina, Chapel Hill, NC 27599 (United States)], E-mail: dwt@med.unc.edu

2008-05-01T23:59:59.000Z

291

Structure of the Escherichia coli Phosphonate Binding Protein PhnD and Rationally Optimized Phosphonate Biosensors  

DOE Green Energy (OSTI)

The phnD gene of Escherichia coli encodes the periplasmic binding protein of the phosphonate (Pn) uptake and utilization pathway. We have crystallized and determined structures of E. coli PhnD (EcPhnD) in the absence of ligand and in complex with the environmentally abundant 2-aminoethylphosphonate (2AEP). Similar to other bacterial periplasmic binding proteins, 2AEP binds near the center of mass of EcPhnD in a cleft formed between two lobes. Comparison of the open, unliganded structure with the closed 2AEP-bound structure shows that the two lobes pivot around a hinge by {approx}70{sup o} between the two states. Extensive hydrogen bonding and electrostatic interactions stabilize 2AEP, which binds to EcPhnD with low nanomolar affinity. These structures provide insight into Pn uptake by bacteria and facilitated the rational design of high signal-to-noise Pn biosensors based on both coupled small-molecule dyes and autocatalytic fluorescent proteins.

Alicea, Ismael; Marvin, Jonathan S.; Miklos, Aleksandr E.; Ellington, Andrew D.; Looger, Loren L.; Schreiter, Eric R. (Puerto Rico); (HHMI); (Texas)

2012-09-17T23:59:59.000Z

292

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

Science Conference Proceedings (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

293

Organic Light-Emitting Devices (OLEDS) and Their Optically Detected Magnetic Resonance (ODMR)  

DOE Green Energy (OSTI)

Organic Light-Emitting Devices (OLEDs), both small molecular and polymeric have been studied extensively since the first efficient small molecule OLED was reported by Tang and VanSlyke in 1987. Burroughes' report on conjugated polymer-based OLEDs led to another track in OLED development. These developments have resulted in full color, highly efficient (up to {approx} 20% external efficiency 60 lm/W power efficiency for green emitters), and highly bright (> 140,000 Cd/m{sup 2} DC, {approx}2,000,000 Cd/m{sup 2} AC), stable (>40,000 hr at 5 mA/cm{sup 2}) devices. OLEDs are Lambertian emitters, which intrinsically eliminates the view angle problem of liquid crystal displays (LCDs). Thus OLEDs are beginning to compete with the current dominant LCDs in information display. Numerous companies are now active in this field, including large companies such as Pioneer, Toyota, Estman Kodak, Philipps, DuPont, Samsung, Sony, Toshiba, and Osram, and small companies like Cambridge Display Technology (CDT), Universal Display Corporation (UDC), and eMagin. The first small molecular display for vehicular stereos was introduced in 1998, and polymer OLED displays have begun to appear in commercial products. Although displays are the major application for OLEDs at present, they are also candidates for nest generation solid-state lighting. In this case the light source needs to be white in most cases. Organic transistors, organic solar cells, etc. are also being developed vigorously.

Gang Li

2003-12-12T23:59:59.000Z

294

Curvature and Frontier Orbital Energies in Density Functional Theory  

SciTech Connect

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

295

Characterization of active sites in zeolite catalysts  

DOE Green Energy (OSTI)

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Atomic-level details of the interaction of adsorbed molecules with active sites in catalysts are urgently needed to facilitate development of more effective and/or environmentally benign catalysts. To this end the authors have carried out neutron scattering studies combined with theoretical calculations of the dynamics of small molecules inside the cavities of zeolite catalysts. The authors have developed the use of H{sub 2} as a probe of adsorption sites by observing the hindered rotations of the adsorbed H{sub 2} molecule, and they were able to show that an area near the four-rings is the most likely adsorption site for H{sub 2} in zeolite A while adsorption of H{sub 2} near cations located on six-ring sites decreases in strength as Ni {approximately} Co > Ca > Zn {approximately} Na. Vibrational and rotational motions of ethylene and cyclopropane adsorption complexes were used as a measure for zeolite-adsorbate interactions. Preliminary studies of the binding of water, ammonia, and methylamines were carried out in a number of related guest-host materials.

Eckert, J. [Los Alamos National Lab., NM (United States); Bug, A. [Swarthmore Coll., PA (United States); Nicol, J.M. [MOLTECH (United States)] [and others

1997-11-01T23:59:59.000Z

296

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

DOE Green Energy (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

297

Photoelectron spectroscopy of supersonic molecular beams  

DOE Green Energy (OSTI)

A new technique for performing high resolution molecular photoelectron spectroscopy is described, beginning with its conceptual development, through the construction of a prototypal apparatus, to the initial applications on a particularly favorable molecular system. The distinguishing features of this technique are: (1) the introduction of the sample in the form of a collimated supersonic molecular beam; and (2) the use of an electrostatic deflection energy analyzer which is carefully optimized in terms of sensitivity and resolution. This combination makes it possible to obtain photoelectron spectra at a new level of detail for many small molecules. Three experiments are described which rely on the capability to perform rotationally-resolved photoelectron spectroscopy on the hydrogen molecule and its isotopes. The first is a measurement of the ionic vibrational and rotational spectroscopic constants and the vibrationally-selected photoionization cross sections. The second is a determination of the photoelectron asymmetry parameter, ..beta.., for selected rotational transitions. The third is an investigation of the rotational relaxation in a free jet expansion, using photoelectron spectroscopy as a probe of the rotational state population distributions. In the closing chapter an assessment is made of the successes and limitations of the technique, and an indication is given of areas for further improvement in future spectrometers.

Pollard, J.E.

1982-05-01T23:59:59.000Z

298

Photoexcitation of a Volume Plasmon in Buckyballs  

NLE Websites -- All DOE Office Websites (Extended Search)

Photoexcitation of a Volume Plasmon in Buckyballs Print Photoexcitation of a Volume Plasmon in Buckyballs Print For molecules made from a single element, buckyballs (carbon-60) are very large. They mark the transition from atoms to solids. In atoms and small molecules, the behavior of electrons is accounted individually; in bulk materials, a sea of innumerable electrons can behave en masse, yielding a very different description of electronic structure. Buckyballs perch on the cusp between these states, as evidenced by the discovery in the early 1990s that, when subject to excitation energy of about 22 eV, the four valence electrons belonging to each of the 60 carbon atoms in a buckyball, 240 in all, act collectively, resulting in a "surface plasmon." This collective motion is a back-and-forth oscillation of the whole cloud of valence electrons, relative to the effectively rigid cage of carbon cores. Now, the latest results from a U.S.-German collaboration on the electronic structure of photoexcited buckyball ions show an additional resonance near 40 eV, characterized as a volume plasmon made possible by the special fullerene geometry.

299

Effect of Melatonin and Cholesterol on the Structure of DOPC and DPPC Membranes  

SciTech Connect

The cell membrane plays an important role in the molecular mechanism of amyloid toxicity associated with Alzheimer's disease. The membrane's chemical composition and the incorporation of small molecules, such as melatonin and cholesterol, can alter its structure and physical properties, thereby affecting its interaction with amyloid peptides. Both melatonin and cholesterol have been recently linked to amyloid toxicity. Melatonin has been shown to have a protective role against amyloid toxicity. However, the underlying molecular mechanism of this protection is still not well understood, and cholesterol's role remains controversial. We used small-angle neutron diffraction (SAND) from oriented lipid multi-layers, small-angle neutron scattering (SANS) from unilamellar vesicles experiments andMolecular Dynamics (MD) simulations to elucidate non-specific interactions of melatonin and cholesterol with 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) and 1,2-dipalmitoyl-snglycero-3-phosphocholine (DPPC) model membranes. We conclude that melatonin decreases the thickness of both model membranes by disordering the lipid hydrocarbon chains, thus increasing membrane fluidity. This result is in stark contrast to the much accepted ordering effect induced by cholesterol, which causes membranes to thicken.

Drolle, E [University of Waterloo, Canada; Kucerka, Norbert [Canadian Neutron Beam Centre and Comelius University (Slovakia); Hoopes, M I [University of Waterloo, Canada; Choi, Y [University of Waterloo, Canada; Katsaras, John [ORNL; Karttunen, M [University of Waterloo, Canada; Leonenko, Z [University of Waterloo, Canada

2013-01-01T23:59:59.000Z

300

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

SciTech Connect

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 Ĺ): 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 Ĺ 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

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301

Storing Hydrogen  

DOE Green Energy (OSTI)

Researchers have been studying mesoporous materials for almost two decades with a view to using them as hosts for small molecules and scaffolds for molding organic compounds into new hybrid materials and nanoparticles. Their use as potential storage systems for large quantities of hydrogen has also been mooted. Such systems that might hold large quantities of hydrogen safely and in a very compact volume would have enormous potential for powering fuel cell vehicles, for instance. A sponge-like form of silicon dioxide, the stuff of sand particles and computer chips, can soak up and store other compounds including hydrogen. Studies carried out at the XOR/BESSRC 11-ID-B beamline at the APS have revealed that the nanoscopic properties of the hydrogenrich compound ammonia borane help it store hydrogen more efficiently than usual. The material may have potential for addressing the storage issues associated with a future hydrogen economy. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

Kim, Hyun Jeong; Karkamkar, Abhijeet J.; Autrey, Thomas; Chupas, Peter; Proffen, Thomas E.

2010-05-31T23:59:59.000Z

302

INFLUENCE OF FILM STRUCTURE AND LIGHT ON CHARGE TRAPPING AND DISSIPATION DYNAMICS IN SPUN-CAST ORGANIC THIN-FILM TRANSISTORS MEASURED BY SCANNING KELVIN PROBE MICROSCOPY  

SciTech Connect

Herein, time-dependent scanning Kelvin probe microscopy of solution processed organic thin film transistors (OTFTs) reveals a correlation between film microstructure and OTFT device performance with the location of trapped charge within the device channel. The accumulation of the observed trapped charge is concurrent with the decrease in I{sub SD} during operation (V{sub G}=-40 V, V{sub SD}= -10 V). We discuss the charge trapping and dissipation dynamics as they relate to the film structure and show that application of light quickly dissipates the observed trapped charge.

Teague, L.; Moth, M.; Anthony, J.

2012-05-03T23:59:59.000Z

303

Theoretical And Computational Comparison Of Multiobjective Optimization Methods Nimbus And Rd  

E-Print Network (OSTI)

Many real-world optimization applications include several conflicting objectives of possible nondifferentiable character. However, the lack of efficient, interactive methods for nondifferentiable multiobjective optimization problems is apparent. To satisfy this demand, a method called NIMBUS was developed. Two versions of the basic method are presented and compared both theoretically and computationally. In order to give variety to the comparison, a related approach, called reference direction method is included. Theoretically, the methods differ in handling the information requested from the user. Numerical experiments indicate differences in computational efficiency and controllability of the solution processes.

Marko M. Makela; Marko M. Mäkelä; Kaisa Miettinen; Kaisa Miettinen; Marko M. M Akel A

1998-01-01T23:59:59.000Z

304

Quantum Dot Light Enhancement Substrate for OLED Solid-State Lighting  

SciTech Connect

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

305

Structures of GRP94-Nucleotide Complexes Reveal Mechanistic Differences  

NLE Websites -- All DOE Office Websites (Extended Search)

Structures of GRP94-Nucleotide Structures of GRP94-Nucleotide Complexes Reveal Mechanistic Differences between the Hsp90 Chaperones Life depends on the biochemical activity of the thousands of proteins that inhabit and decorate the surface of every one of our cells. Proteins themselves, although simple linear combinations of the twenty amino acids, derive their remarkable properties from the complex three-dimensional structures into which they fold. In this way, enzyme active sites are created, protein-protein recognition surfaces are formed, and the chemistry of life is set in motion. Although in principle the precise three-dimensional structure for each protein is encoded in its linear chain of amino acids, in practice it is often difficult or impossible for a protein to achieve this final fold on its own in the context of a cellular environment that is packed to the gills with millions of other proteins, nucleic acids, carbohydrates, lipids, and other small molecules. As a result, cells have evolved a corps of proteins known as molecular chaperones that assist newly synthesized proteins as they adopt their active fold. One such family of chaperones is known as the hsp90 family (Pratt and Toft, 2003). "Client" proteins of the hsp90 family are diverse, and their functions range from signal transduction to immune response. Specific inhibitors of hsp90 chaperones exhibit potent anti-tumor activity (Chiosis et al., 2006; Sharp and Workman, 2006), showing that preventing the proper folding of client proteins, many of which are implicated in cancer, can have profound therapeutic implications.

306

Chemical Technology Division annual technical report 1989  

DOE Green Energy (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

307

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

Science Conference Proceedings (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

308

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

SciTech Connect

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

309

Importance of hindered rotations in the thermal dissociation of small unsaturated molecules: Classical formulation and application to HCN and HCCH  

SciTech Connect

A standard low-pressure limit Rice-Ramsperber-Kassel-Marcus rate constant is shown to underestimate by factors of three or more, the measured thermal dissociation rates for HCCH and HCN if the correct value of the bond-dissociation energy is used. An explanation is sought by examining anharmonic effects due to isomerization. Classical expressions for the density of states and partition function are developed which include isomerization anharmonicity and can be substituted in the standard rate constant expression for corresponding harmonic terms. These expressions are applied to HCN and HCCH. For HCN, the resulting expression can be compared both to experiment and to a previous quantum mechanical study using the same Hamiltonian form and potential for isomerization. The classical and quantum mechanical agreement is excellent. Good agreement with experiment is obtained with the consensus dissociation energy. For HCCH, electronic structure calculations produce the required potential for isomerization. With this potential, comparison between measured rate constants and those calculated with the consensus dissociation energy is also good. In both of these applications, adiabatic influences from the two stretching frequencies are argued to reduce the effective isomerization barrier and increase the effective mass of the rotation. An approximate, closed-form multiplicative factor for the rate constant expression is derived. This expression can be regarded as a generalization of one-dimensional hindered rotor formulas for the inherently multidimensional hindered rotors of isomerization. The expression is parametrized by the height of the hindered-rotor barrier. With the correct barrier height, this expression reproduces the more detailed calculations on HCN and HCCH. Its application to other systems indicates that the kinetic importance of isomerization in olefins is a rather general effect, not relegated only to small molecules.

Kiefer, J.H.; Mudipalli, P.S. [Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60607 (United States); Wagner, A.F.; Harding, L. [Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60432 (United States)

1996-11-01T23:59:59.000Z

310

Catalytic Conversion of Biomass to Fuels and Chemicals Using Ionic Liquids  

DOE Green Energy (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

311

Chemical Technology Division annual technical report 1989  

SciTech Connect

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).

1990-03-01T23:59:59.000Z

312

High-Spin Cobalt Hydrides for Catalysis  

SciTech Connect

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

313

Application of cryogenic spectroscopy to the determination of impurity concentration in coal gasifiers  

DOE Green Energy (OSTI)

A number of small molecules are soluble at low-to-moderate concentrations in the ir-transparent liquefied rare gases. As part of an effort to develop methods to measure concentrations of minor constituents in product gases from coal gasifiers, we have measured the infrared spectral absorbance of solutions produced by sampling cryogenically a mixture of gases and dissolving the sample in liquid xenon. Observations thus far include CO/sub 2/, CO, CH/sub 4/, and H/sub 2/ as major constituents and NO/sub 2/, NO, NH/sub 3/, N/sub 2/O, SO/sub 2/, and COS as minor constituents in the mixture. For low concentrations in the cold solutions, solute absorption bands are narrow, with widths at half-maximum absorbance of 1 to 10 cm/sup -1/ compared with approx. 30 to 100 cm/sup -1/ for the gas phase. The band-narrowing enhances peak absorbance and reduces spectral overlapping for easier analysis of complex mixtures. In the sampling, we remove most CO and CH/sub 4/, so that only the CO/sub 2/ interferes with the spectrum of minor constituents. In the spectra we can distinguish bands of N/sub 2/O, SO/sub 2/, COS, and NO/sub 2/ (as N/sub 2/O/sub 4/) and estimate concentrations. The sensitivity and accuracy of the cryogenic solution technique for gas analysis are not yet established; however, detection of approx. 10 ppM appears possible with a half-inch absorption cell.

Holland, R.F.; Quigley, G.P.

1981-01-01T23:59:59.000Z

314

Regulation and function of the Rho GTPase mediated signaling pathways in metastasis and lenticular differentiation  

E-Print Network (OSTI)

Modulation of the actin-based cytoskeleton and transcription factor regulation are merely two essential functions in a wide array of cellular activities that the Rho family of small GTPases is responsible for mediating. Aberrations in, or loss of, Rho GTPase signaling has been found to lead to multiple pathologies, including both metastatic progression and lenticular differentiation leading to cataractogenesis. This study has examined the transcriptional regulation of the metastasis suppressor, KiSS-1. Although the mechanism by which KiSS-1 modulates an anti-metastatic effect is not entirely known, it is known that KiSS-1 mediates stress fiber formation, increased adhesion and reduced migratory and invasive properties through modulation of the Rho family of small GTPases. The loss of KiSS-1 that commonly occurs during metastatic progression, leads to a loss of proper Rho GTPase regulation. This study has examined how KiSS-1 is regulated in two tissue types, breast and skin, and how the loss of AP-2(alpha) and DRIP-130, respectively, leads to the progression of breast cancer and melanoma. In addition, this study has also looked at the importance of Rac1 expression and function in the lens epithelium. Activation of Rac1 and its downstream effector, SRF, have been shown to be key regulators in lens cell differentiation, possibly leading to lens opacification via its transcriptional control of the structural crystallins within the lens. The results of this dissertation research have made significant strides in understanding the nature of the anti-metastatic effects registered by the novel KiSS-1 peptide and its cognate GPCR. Additionally, it has shed light on the Rho family regulation of lens epithelial cell differentiation, indicating the elaborate involvement of Rac1 in mediating lens fiber development. In all, this research has determined previously unknown roles of small molecule GTPases in both the progression of metastasis, as well as in normal and abnormal lens cell differentiation.

Mitchell, Dianne Courtenay

2003-05-01T23:59:59.000Z

315

Chemical technology division: Annual technical report 1987  

DOE Green Energy (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

316

Chemical Technology Division annual technical report, 1990  

DOE Green Energy (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

317

Tin, Antimony, Bismuth, and Tellurium Lewis Acids in sigma-Accepting Ligands for Transition Metals  

E-Print Network (OSTI)

The interactions between ligands and transition metals have been an essential subject in inorganic chemistry. Other than the commonly known L-type (two-electron donors) and X-type ligands (one-electron donors), Z-type ligands (two-electron acceptors) have begun to surface in the past decade. Capable of drawing a pair of d-electrons away from a metal, Z-ligands affect the electronic structures of transition metals leading to fascinating properties as well as reactivity. In particular, recent advance in Z-ligand chemistry have resulted in the discovery of transition metal borane complexes featuring metal ? boron interactions. Owing to the presence of a metal ? boron interaction which stabilizes the low valent state, these complexes have been shown to activate small molecules such as H2, CO2, and CHCl3. Further, the concept of Z-ligand has been extended to s- and d-block Lewis acids. In spite of these achievements, Z-ligands that contain Group 14-16 elements as Lewis acids remain scarce and relatively unexplored. For this reason, we have launched a series of investigations targeting complexes with transition metal ? Group 14-16 interactions. These investigations have allowed us to synthesize a series of novel complexes with palladium, platinum, or gold as metallobasic late transition metals and tin, antimony, bismuth, and tellurium as Lewis acids. The transition metal ? Lewis acid interactions of these complexes, which are supported by o-phosphinophenylene, 1,8-naphthalenediyl or 8-quinolinyl buttresses, have been established experimentally and theoretically. Further, the reactivity of these complexes toward anions and oxidants has also been explored. These experiments have led to the discovery of tellurium-platinum complexes that sustain reversible two-electron redox processes including the photo-reductive elimination of chlorine. Other noteworthy outcomes of this research include the isolation of the first telluroxanyl-metal complex as well as the discovery of complexes with HgII ? SbV interactions.

Lin, Tzu-Pin

2012-08-01T23:59:59.000Z

318

Time-resolved infrared studies of the dynamics of ligand binding to cytochrome c oxidase  

DOE Green Energy (OSTI)

Time-resolved infrared spectroscopy (TRIRS) has been employed to study the reactions of small molecules with the cytochrome a{sub 3}-Cu{sub B} site of cytochrome c oxidase (CcO). All phases of these reactions have been investigated, from ultrafast phenomena (hundreds of femtoseconds) to relatively slow processes (milliseconds). The ligation dynamics immediately following photodissociation have been studied using a TRIR technique with time resolution of less than 1 ps. The rate of photoinitiated transfer of CO from Fe{sub a3}{sup 2+} to Cu{sub B}{sup +} was measured directly by monitoring the development of the transient Cu{sub B}{sup +}-CO absorption. The development of a stationary Cu{sub B}{sup +}-CO spectrum which is constant until the CO dissociates from Cu{sub B}{sup +} occurs in less than 1 ps, indicating that the photoinitiated transfer of CO is remarkably fast. This unprecedented ligand transfer rate has profound implications with regard to the structure and dynamics of the cytochrome a{sub 3}-Cu{sub B} site, the functional architecture of the protein and coordination dynamics in general. The photodissociation and recombination of Cn{sup {minus}} has also been studied using a real-time TRIR technique. The CN{sup {minus}} recombination rate of 430 s{sup {minus}1} is consistent with a recombination pathway similar to the one they have previously proposed for CO. The authors suggest the rate determining step for CN{sup {minus}} recombination is the thermal dissociation of the Fe{sub a3}{sup 2+}-L bond. 25 refs., 7 figs.

Dyer, R.B.; Peterson, K.A.; Stoutland, P.O.; Woodruff, W.H.

1991-01-01T23:59:59.000Z

319

Characterization and applications of microfluidic devices based on immobilized biomaterials  

E-Print Network (OSTI)

Microfluidic biosensors and bioreactors based on immobilized biomaterials are described in this dissertation. Photocrosslinkable hydrogel or polymeric microbeads were used as a supporting matrix for immobilizing E.coli or enzymes in a microfluidic device. This dissertation covers a microfluidic bioreactor based on hydrogel-entrapped E.coli, a microfluidic biosensor based on an array of hydrogel-entrapped enzymes, and a microfluidic bioreactor based on microbead-immobilized enzymes. Hydrogel micropatches containing E.coli were fabricated within a microfluidic channel by in-situ photopolymerization. The cells were viable in the hydrogel micropatch and their membranes could be porated by lysating agents. Entrapment of viable cells within hydrogels, followed by lysis, could provide a convenient means for preparing biocatalysts without the need for enzyme extraction and purification. Our results suggested that hydrogel-entrapped cells, immobilized within microfluidic channels, can act as sensors for small molecules and as bioreactors for carrying out reactions. A microfluidic biosensor based on an array of hydrogel-entrapped enzymes could be used to simultaneously detect different concentrations of the same analyte or multiple analyte in real time. The concentration of an enzyme inhibitor could be quantified using the same basic approach. Isolations of the microchannels within different microfluidic channels could eliminate the possibility of cross talk between enzymes. Finally, we characterized microfluidic bioreactors packed with microbead-immobilized enzymes that can carry out sequential, two-step enzyme-catalyzed reactions under flow conditions. The overall efficiency of the reactors depended on the spatial relationship of the two enzymes immobilized on the beads. Digital simulations confirmed the experimental results.

Heo, Jinseok

2005-12-01T23:59:59.000Z

320

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

SciTech Connect

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

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

The Cytokine Release Inhibitory Drug CRID3 Targets ASC Oligomerisation in the NLRP3 and  

E-Print Network (OSTI)

Background: The Inflammasomes are multi-protein complexes that regulate caspase-1 activation and the production of the pro-inflammatory cytokine IL-1b. Previous studies identified a class of diarylsulfonylurea containing compounds called Cytokine Release Inhibitory Drugs (CRIDs) that inhibited the post-translational processing of IL-1b. Further work identified Glutathione S-Transferase Omega 1 (GSTO1) as a possible target of these CRIDs. This study aimed to investigate the mechanism of the inhibitory activity of the CRID CP-456,773 (termed CRID3) in light of recent advances in the area of inflammasome activation, and to clarify the potential role of GSTO1 in the regulation of IL-1b production. Methodology and Results: In murine bone marrow derived macrophages, CRID3 inhibited IL-1b secretion and caspase 1 processing in response to stimulation of NLRP3 and AIM2 but not NLRC4. CRID3 also prevented AIM2 dependent pyroptosis in contrast to the NLRP3 inhibitors glyburide and parthenolide, which do not inhibit AIM2 activation. Confocal microscopy and Western blotting assays indicated that CRID3 inhibited the formation of ASC complexes or ‘specks ’ in response to NLRP3 and AIM2 stimulation. Co-immunoprecipitation assays show that GSTO1 interacted with ASC. Significance: These results identify CRID3 as a novel inhibitor of the NLRP3 and AIM2 inflammasomes and provide an insight into the mechanism of action of this small molecule. In addition GSTO1 may be a component of the inflammasome

Aim Inflammasomes; Rebecca C. Coll; Luke A. J. O’neill

2011-01-01T23:59:59.000Z

322

Summary report : universal fuel processor.  

DOE Green Energy (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

323

Chemistry Dept. Research Programs  

NLE Websites -- All DOE Office Websites (Extended Search)

Chemistry Department Overview: Chemistry Department Overview: While the subjects of chemical research in the Chemistry Department are diverse, several predominant themes span traditional research fields and research groups. These themes include: artificial photosynthesis, charge transfer for energy conversion, chemistry with ionizing radiation, catalysis and surface science, nanoscience, combustion, and nuclear chemistry. Artificial Photosynthesis This program addresses major issues hindering progress in photoinduced catalytic reduction of carbon dioxide, water splitting, and small molecule activation using an integrated experimental and theoretical approach that offers fundamental insights into the underlying photochemical processes. One thrust investigates factors controlling reductive half-reactions. Among these are: (1) searching for visible-light absorbers to couple with electron transfer and/or catalytic processes; (2) avoiding high-energy intermediates through multi-electron, multi-proton processes; (3) using earth-abundant metals, or metal complexes that have bio-inspired or non-innocent ligands to achieve low-energy pathways via second-coordination sphere interactions or redox leveling; (4) adopting water as the target solvent and the source of protons and electrons; and (5) immobilizing catalysts on electrode or semiconductor surfaces for better turnover rates and frequencies. Another thrust investigates water oxidation, focusing on photoelectrolysis processes occurring in band-gap-narrowed semiconductor and catalyst components by: (i) tuning semiconductors to control their light-harvesting and charge-separation abilities; (ii) developing viable catalysts for the four-electron water oxidation process; (iii) immobilizing the homogenous catalysts and metal oxide catalysts on electrodes and/or metal-oxide nanoparticles; and (iv) exploring the interfacial water-decomposition reactions using carriers generated by visible-light irradiation with the goal of understanding semiconductorccatalystcwater charge transport.

324

Morphological Characterization of a LowBandgap Crystalline Polymer:PCBM Bulk Heterojunction Solar Cells  

NLE Websites -- All DOE Office Websites (Extended Search)

2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim Full paper 1 wileyonlinelibrary.com Adv. Energy Mater. 2011, XX, 1-9 www.MaterialsViews.com www.advenergymat.de 1. Introduction Bulk heterojunction (BHJ) organic photovoltaic (OPV) sys- tems have attracted increasing interest due to their low-cost and potential for highly scalable solution processing. How- ever, achieving efficiencies in excess of 10% is an important milestone in making OPV devices viable economically. While there have been advances in the synthesis of novel low bandgap polymers and block copolymers with tailored morphologies, translating these advances to large scale production mandates understanding the morphology of the active layer developed during processing, the relationship of the

325

California | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

2, 2010 2, 2010 CX-001037: Categorical Exclusion Determination Low-Cost Illumination Grade Light Emitting Diodes (LEDs) CX(s) Applied: B3.6, B5.1 Date: 03/02/2010 Location(s): San Jose, California Office(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory March 2, 2010 CX-001035: Categorical Exclusion Determination Solution Processable Transparent Conductive Hole Injection Electrode for Organic Light Emitting Diode (OLED) Solid State Lighting CX(s) Applied: B3.6 Date: 03/02/2010 Location(s): Sunnyvale, California Office(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory March 2, 2010 CX-001034: Categorical Exclusion Determination Recovery Act: Solar Reforming of Carbon Dioxide to Produce Diesel Fuel CX(s) Applied: B3.6

326

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

SciTech Connect

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

327

U.S. Energy Information Administration (EIA)  

Gasoline and Diesel Fuel Update (EIA)

Models used to generate the IEO2013 projections Models used to generate the IEO2013 projections The IEO2013 projections of world energy consumption and supply were generated from EIA's World Energy Projections Plus (WEPS+) model. WEPS+ consists of a system of individual sectoral energy models, using an integrated iterative solution process that allows for convergence of consumption and prices to an equilibrium solution. It is used to build the Reference case energy projections, as well as alternative energy projections based on different assumptions for GDP growth and fossil fuel prices. It can also be used to perform other analyses. WEPS+ produces projections for 16 regions or countries of the world, including OECD Americas (United States, Canada, and Mexico/Chile), OECD Europe, OECD Asia (Japan, South Korea, and Australia/New Zealand), Russia,

328

U.S. Energy Information Administration (EIA)  

Gasoline and Diesel Fuel Update (EIA)

Models used to generate the IEO2011 projections Models used to generate the IEO2011 projections The IEO2011 projections of world energy consumption and supply were generated from EIA's World Energy Projections Plus (WEPS+) model. WEPS+ consists of a system of individual sectoral energy models, using an integrated iterative solution process that allows for convergence of consumption and prices to an equilibrium solution. It is used to build the Reference case energy projections, as well as alternative energy projections based on different assumptions for GDP growth and fossil fuel prices. It can also be used to perform other analyses. WEPS+ produces projections for 16 regions or countries of the world, including OECD Americas (United States, Canada, and Mexico/Chile), OECD Europe, OECD Asia (Japan, South Korea, and Australia/New Zealand), Russia,

329

Fuel Cell Development Status  

NLE Websites -- All DOE Office Websites (Extended Search)

Development Status Michael Short Systems Engineering Manager United Technologies Corporation Research Center Hamilton Sundstrand UTC Power UTC Fire & Security Fortune 50 corporation $52.9B in annual sales in 2009 ~60% of Sales are in building technologies Transportation Stationary Fuel Cells Space & Defense * Fuel cell technology leader since 1958 * ~ 550 employees * 768+ Active U.S. patents, more than 300 additional U.S. patents pending * Global leader in efficient, reliable, and sustainable fuel cell solutions UTC Power About Us PureCell ® Model 400 Solution Process Overview Power Conditioner Converts DC power to high-quality AC power 3 Fuel Cell Stack Generates DC power from hydrogen and air 2 Fuel Processor Converts natural gas fuel to hydrogen

330

Dmitri V. Talapin  

NLE Websites -- All DOE Office Websites (Extended Search)

* Chemistry and physics of colloidal inorganic nanomaterials. * Chemistry and physics of colloidal inorganic nanomaterials. * Design of functional materials through guided self-assembly of nanoscale building blocks. * Charge, heat and energy transport in nanocrystal-based materials. * Utilization of semiconductor nanocrystals in electronics, thermoelectric and photovoltaics. Solution-processed inorganic semiconductors. Selected publications from a total of 150 papers, 8 patents 1. W. Liu, J.-S. Lee, D. V. Talapin. III-V nanocrystals capped with molecular metal chalcogenide ligands: high electron mobility and bipolar photoresponse. J. Am. Chem. Soc. 135, 1349 (2013) 2. A. Nag, D. S. Chung, D. S. Dolzhnikov, N. M. Dimitrijevic, S. Chattopadhyay, T. Shibata, D. V. Talapin. The effect of metal ions on photoluminescence, charge transport, magnetic

331

News Item  

NLE Websites -- All DOE Office Websites (Extended Search)

October 1, 2013 October 1, 2013 Time: 11:00 am Speaker: Mikhail Zamkov, Bowling Green State University Title: Engineering of Semiconductor Nanocrystals & Nanocrystal Solids for Renewable Energy Applications Location: 67-3111 Chemla room Hosted by Delia Milliron: I will discuss a novel methodology for depositing colloidal semiconductor nanocrystals into all-inorganic solid films with implications both to nanocrystal solar cells and nanocrystal light-emitting devices. The reported strategy utilizes a simple scheme for incorporating PbS or CdSe semiconductor nanocrystals into matrices of a wide-band gap CdS semiconductor for stable and efficient operation of solution-processed devices. The two key benefits of this approach include: (i) all-inorganic architecture promoting superior thermal and chemical stability, and - (ii)

332

DOE-EIA-0484(2010)  

Gasoline and Diesel Fuel Update (EIA)

L L Models Used To Generate the IEO2010 Projections The IEO2010 projections of world energy consumption and supply were generated from EIA's World Energy Projections Plus (WEPS+) model. WEPS+ consists of a system of individual sectoral energy models, using an integrated iterative solution process that allows for con- vergence of consumption and prices to an equilibrium solution. It is used to build the Reference case energy projections, as well as alternative energy projections based on different assumptions for GDP growth and fossil fuel prices. It can also be used to perform other analyses. WEPS+ produces projections for 16 regions or countries of the world, including North America (United States, Canada, and Mexico), OECD Europe, OECD Asia (Japan, South Korea, and Australia/New Zealand), Russia, other non-OECD Europe and Eurasia, China, India, other non-OECD Asia, Brazil,

333

Categorical Exclusion (CX) Determinations By Date | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

2, 2010 2, 2010 CX-001102: Categorical Exclusion Determination Recovery Act: Clemson University Wind Turbine Testing Facility CX(s) Applied: A9 Date: 03/02/2010 Location(s): North Charleston, South Carolina Office(s): Energy Efficiency and Renewable Energy, Golden Field Office March 2, 2010 CX-001037: Categorical Exclusion Determination Low-Cost Illumination Grade Light Emitting Diodes (LEDs) CX(s) Applied: B3.6, B5.1 Date: 03/02/2010 Location(s): San Jose, California Office(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory March 2, 2010 CX-001036: Categorical Exclusion Determination Solution Processable Transparent Conductive Hole Injection Electrode for Organic Light Emitting Diode (OLED) Solid State Lighting (Pennsylvania) CX(s) Applied: B3.6

334

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

335

Confined cooperative self-assembly and synthesis of optically and electrically active nanostructures : final LDRD report  

SciTech Connect

In this project, we developed a confined cooperative self-assembly process to synthesize one-dimensional (1D) j-aggregates including nanowires and nanorods with controlled diameters and aspect ratios. The facile and versatile aqueous solution process assimilates photo-active macrocyclic building blocks inside surfactant micelles, forming stable single-crystalline high surface area nanoporous frameworks with well-defined external morphology defined by the building block packing. Characterizations using TEM, SEM, XRD, N{sub 2} and NO sorption isotherms, TGA, UV-vis spectroscopy, and fluorescence imaging and spectroscopy indicate that the j-aggregate nanostructures are monodisperse and may further assemble into hierarchical arrays with multi-modal functional pores. The nanostructures exhibit enhanced and collective optical properties over the individual chromophores. This project was a small footprint research effort which, nonetheless, produced significant progress towards both the stated goal as well as unanticipated research directions.

Coker, Eric Nicholas; Haddad, Raid Edward (University of New Mexico, Albuquerque, NM); Fan, Hongyou; Ta, Anh (University of New Mexico, Albuquerque, NM); Bai, Feng (University of New Mexico, Albuquerque, NM); Rodriguez, Mark Andrew; Huang, Jian Yu

2011-10-01T23:59:59.000Z

336

Preliminary engineering and cost analysis of Purdue/Tsao cellulose hydrolysis (solvent) process  

DOE Green Energy (OSTI)

Using information published on the Purdue/Tsao Acid Solution Process for the Hydrolysis of Ligno-Cellulosic materials--specifically corn stovers--an engineering and cost analysis was performed for a battery limits facility to produce sufficient glucose syrup for 25 million gallons per year of ethanol. A capital investment estimate of 59 million dollars was derived. This estimate was based on vendor quoted equipment prices and a detailed consideration of all aspects of constructing the facility. The product transfer cost of the fermentable sugars--pentoses and hexoses--was estimated at 4.5 cents/pound. The major factor impacting the commercial feasibility of such a facility is the price assigned to the delivered corn stover. Although considerable development work on the process is required before it will be ready for commercialization, no technical problem was uncovered to preclude this commercialization.

Not Available

1978-10-01T23:59:59.000Z

337

Bulk Heterojunction Organic Photovoltaic Devices Using Dendrimers  

Science Conference Proceedings (OSTI)

A family of prototype ..pi..-conjugated dendrimers has been synthesized and incorporated into solution-processable organic photovoltaic (OPV) devices. Bulk heterojunction devices were fabricated by blending the dendrimers with a solubilized fullerene. The best of these initial devices, which were not optimized for morphology, exhibited external quantum efficiencies of 22% at peak wavelength. It was found that 3-arm dendrimers, when sufficiently soluble, yielded higher photocurrents than their 4-arm counterparts. This was attributed to better planarity and intermolecular alignment of the 3-arm version. Device efficiency was seen to increase with increasing arm length. A reduced-band gap dendrimer was synthesized by attaching electron-withdrawing groups onto the core to yield an optical band gap of 1.82 eV.

Kopidakis, N.; Mitchell, W. J.; Bozell, J. J.; Piris, J.; Ginley, D. S.; Rumbles, G.; Shaheen S. E.

2005-11-01T23:59:59.000Z

338

Hybrid Solar Cells with Prescribed Nanoscale Morphologies Based onHyperbranched Semiconductor Nanocrystals  

SciTech Connect

In recent years, the search to develop large-area solar cells at low cost has led to research on photovoltaic (PV) systems based on nanocomposites containing conjugated polymers. These composite films can be synthesized and processed at lower costs and with greater versatility than the solid state inorganic semiconductors that comprise today's solar cells. However, the best nanocomposite solar cells are based on a complex architecture, consisting of a fine blend of interpenetrating and percolating donor and acceptor materials. Cell performance is strongly dependent on blend morphology, and solution-based fabrication techniques often result in uncontrolled and irreproducible blends, whose composite morphologies are difficult to characterize accurately. Here we incorporate 3-dimensional hyper-branched colloidal semiconductor nanocrystals in solution-processed hybrid organic-inorganic solar cells, yielding reproducible and controlled nanoscale morphology.

Gur, Ilan; Fromer, Neil A.; Chen, Chih-Ping; Kanaras, AntoniosG.; Alivisatos, A. Paul

2006-09-09T23:59:59.000Z

339

A multifrontal approach for simulating equilibrium-stage processes on supercomputers  

E-Print Network (OSTI)

For the simulation of complex equilibrium-stage operations, the overall computing time is often dominated by the solution of large, sparse systems of linear equations. If the modeling equations for such separation systems are grouped by equilibrium stage, the linear systems take on an almost banded form with relatively few off-band elements. We present here a simple multifrontal approach for solving such linear systems on supercomputers. Like the frontal approach, these solvers exploit supercomputing technology by treating parts of the sparse matrix as full, thereby allowing arith-metic operations to be performed with highly vectorized and optimized BLAS dense matrix kernels. In addition, these solvers exploit the almost banded structure of the distillation matrices by using a modified threshold pivot search strategy that attempts to maintain the desirable structure of the matrix during the solution process. Results indicate that this multifrontal approach provides substantial savings in solution time compared to other techniques often used. 1

Jayarama U. Mallya; Mark A. Stadtherr

1997-01-01T23:59:59.000Z

340

SSL Selections Descriptions v6.xls  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Zip Code Zip Code Project Description DOE Funding Total Project Value Cambrios Sunnyvale, CA 94085-4520 Solution-Processable Transparent Conductive Hole Injection Electrode for Organic Light-Emitting Diode (OLED) SSL. This project seeks to develop a cost-effective replacement for indium tin oxide for use as an electrode in OLED lighting devices. Indium is both rare and very expensive. $1,199,971 $1,846,110 University of Rochester Rochester, NY 14627-0216 Development and Utilization of Host Materials for White Phosphorescent OLEDs. This project seeks to produce white OLEDs with > 100 lm/W efficiency after light extraction enhancement and > 10,000 hour operating time, by making a new class of emissive materials. $1,239,071 $1,376,746 WhiteOptics, LLC

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

PETSc: Features  

NLE Websites -- All DOE Office Websites (Extended Search)

Features Features Home Download Features Component Details Diagram GPUs Theads Documentation Applications/Publications Miscellaneous External Software Developers Site PETSc is intended for use in large-scale application projects, many ongoing computational science projects are built around the PETSc libraries. PETSc is easy to use for beginners. Moreover, its careful design allows advanced users to have detailed control over the solution process. PETSc includes a large suite of parallel linear, nonlinear equation solvers and ODE integrators that are easily used in application codes written in C, C++, Fortran and now Python. PETSc provides many of the mechanisms needed within parallel application codes, such as simple parallel matrix and vector assembly routines that allow the overlap of communication and computation.

342

acs_cm_cm-2009-03769q 1..3  

NLE Websites -- All DOE Office Websites (Extended Search)

pubs.acs.org/cm pubs.acs.org/cm Published on Web 02/16/2010 r 2010 American Chemical Society Chem. Mater. 2010, 22, 1943-1945 1943 DOI:10.1021/cm903769q Universal and Solution-Processable Precursor to Bismuth Chalcogenide Thermoelectrics Robert Y. Wang, † Joseph P. Feser, ‡ Xun Gu, § Kin Man Yu, † Rachel A. Segalman, †,§ Arun Majumdar, †,‡ Delia J. Milliron,* ,† and Jeffrey J. Urban* ,† † Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, ‡ Department of Mechanical Engineering, and § Department of Chemical Engineering, University of California, Berkeley, California 94720 Received December 15, 2009 Revised Manuscript Received February 7, 2010 Thermoelectric materials convert thermal power into electrical power and vice versa. In practice, thermoelectric coolers and power generators are made by alternately

343

Categorical Exclusion Determinations: B3.6 | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

2, 2010 2, 2010 CX-001130: Categorical Exclusion Determination Explosives Stabilization Testing CX(s) Applied: B3.6 Date: 03/02/2010 Location(s): Aiken, South Carolina Office(s): Environmental Management, Savannah River Operations Office March 2, 2010 CX-001037: Categorical Exclusion Determination Low-Cost Illumination Grade Light Emitting Diodes (LEDs) CX(s) Applied: B3.6, B5.1 Date: 03/02/2010 Location(s): San Jose, California Office(s): Energy Efficiency and Renewable Energy, National Energy Technology Laboratory March 2, 2010 CX-001036: Categorical Exclusion Determination Solution Processable Transparent Conductive Hole Injection Electrode for Organic Light Emitting Diode (OLED) Solid State Lighting (Pennsylvania) CX(s) Applied: B3.6 Date: 03/02/2010 Location(s): Pittsburgh, Pennsylvania

344

Diffusion through Carbon Nanotube Semipermeable membranes  

DOE Green Energy (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

345

Structural, Biochemical, and Phylogenetic Analyses Suggest That Indole-3-Acetic Acid Methyltransferase Is an Evolutionarily Ancient Member of the SABATH Family  

SciTech Connect

The plant SABATH protein family encompasses a group of related small-molecule methyltransferases (MTs) that catalyze the S-adenosyl-L-methionine-dependent methylation of natural chemicals encompassing widely divergent structures. Indole-3-acetic acid (IAA) methyltransferase (IAMT) is a member of the SABATH family that modulates IAA homeostasis in plant tissues through methylation of IAA's free carboxyl group. The crystal structure of Arabidopsis (Arabidopsis thaliana) IAMT (AtIAMT1) was determined and refined to 2.75 Angstroms resolution. The overall tertiary and quaternary structures closely resemble the two-domain bilobed monomer and the dimeric arrangement, respectively, previously observed for the related salicylic acid carboxyl methyltransferase from Clarkia breweri (CbSAMT). To further our understanding of the biological function and evolution of SABATHs, especially of IAMT, we analyzed the SABATH gene family in the rice (Oryza sativa) genome. Forty-one OsSABATH genes were identified. Expression analysis showed that more than one-half of the OsSABATH genes were transcribed in one or multiple organs. The OsSABATH gene most similar to AtIAMT1 is OsSABATH4. Escherichia coli-expressed OsSABATH4 protein displayed the highest level of catalytic activity toward IAA and was therefore named OsIAMT1. OsIAMT1 exhibited kinetic properties similar to AtIAMT1 and poplar IAMT (PtIAMT1). Structural modeling of OsIAMT1 and PtIAMT1 using the experimentally determined structure of AtIAMT1 reported here as a template revealed conserved structural features of IAMTs within the active-site cavity that are divergent from functionally distinct members of the SABATH family, such as CbSAMT. Phylogenetic analysis revealed that IAMTs from Arabidopsis, rice, and poplar (Populus spp.) form a monophyletic group. Thus, structural, biochemical, and phylogenetic evidence supports the hypothesis that IAMT is an evolutionarily ancient member of the SABATH family likely to play a critical role in IAA homeostasis across a wide range of plants.

Zhao,N.; Ferrer, J.; Ross, J.; Guan, J.; Yang, Y.; Pichersky, E.; Noel, J.; Chen, F.

2008-01-01T23:59:59.000Z

346

Functional Characterization and Surface Mapping of Frataxin (FXN) Interactions with the Fe-S Cluster Assembly Complex  

E-Print Network (OSTI)

In 1996, scientists discovered a connection between the gene for the human protein frataxin (FXN) and the neurodegenerative disease Friedreich’s ataxia (FRDA). Decreased FXN levels result in a variety of aberrant phenotypes including loss of activity for iron-sulfur containing enzymes, mitochondrial iron accumulation, and susceptibility to oxidative stress. These symptoms are the primary focus of current therapeutic efforts. In contrast our group is pursuing an alternate strategy of first defining FXN function at a molecular level then using this information to identify small molecule functional replacements. Recently, our group has discovered that FXN functions as an allosteric activator for the human Fe-S cluster assembly complex. The work presented here helps to further define molecular details of FXN activation and explain how FRDA missense mutants are functionally compromised. First, the FRDA missense mutants L182H and L182F were investigated. Unlike other characterized FRDA missense mutants, the L182F variant was not compromised in its ability to bind and activate the Fe-S assembly complex. The L182H variant exhibited an altered circular dichroism signature; suggesting a change in secondary structure relative to native FXN, and rapidly degraded. Together these studies suggest that L182 variants are less stable than native FXN and are likely prone to degradation in FRDA patients. Second, as a regulatory role of FXN suggests that its function is likely controlled by environmental stimuli, different maturation forms of FXN as well as post-translational modification mimics were tested as mechanisms to control FXN regulation. Here experiments were designed to test if a larger polypeptide form of FXN represents a functional form of the protein. Kinetic and analytical ultracentrifugation studies revealed a complex heterogeneous mixture of species some of which can activate the Fe-S assembly complex. A previously identified acetylation site was also tested using mutants that mimic acetylation. These mutants had little effect on the ability of FXN to bind and activate the assembly complex. Third, mutagenesis experiments were designed in which the FXN surface residues were replaced with alanine and the resulting variants were tested in binding and activity assays. These experiments revealed a localized “hot-spot” on the surface of FXN that suggests small cyclic peptide mimics might be able to replace FXN and function as FRDA therapeutics. Unexpectedly, one of the FXN variants exhibited significantly tighter binding and could have relevance for therapeutic development.

Thorstad, Melissa

2013-08-01T23:59:59.000Z

347

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

SciTech Connect

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

348

Label-Free Sensing on Supported Lipid Bilayers  

E-Print Network (OSTI)

Cell membranes are integral for many biological processes. In addition to containing and protecting cellular contents and maintaining the chemical integrity of the cell, these interfaces host a variety of ligand-receptor interactions. These ligand-receptor interactions are important for cell signaling and transport and the ability to monitor them is key to understanding these processes. In addition, therapeutics and drug discovery is also aided by membrane-specific study, as the majority of drugs target receptors associated with the cell surface. The cell membrane can be effectively mimicked by the use of supported lipid bilayers, which provide a robust platform exhibiting the lateral fluidity and composition associated with cell membranes. The ability to study both ligand-receptor interactions as well as small molecule-membrane interactions on these model membranes is aided by the fact that these assays can be multiplexed and are amenable to use with low sample volumes with high throughput. Our laboratory has recently developed a strategy for fluorescent microscopy studies of ligand-receptor interactions on supported lipid bilayers without the use of fluorescently-labeled analytes. This technique involves the incorporation of pH-sensitive fluorophores into the composition of the supported lipid bilayer as embedded reporter dyes. It was determined that this assay can operate as either a “turn-on” or a “turn-off” sensor depending on the analyte to be detected. It was additionally found that modulating the ionic strength of the operating buffer allows for tuning the operating pH and sensitivity of the assay. This label-free technique can be utilized to monitor small peptide interactions with bilayers containing specific phospholipids. Basic amino acid sequences which are associated with transporting contents across membranes or anti-microbial activity can be monitored binding to negatively charged bilayers without the use of labels. Not only is this a sensitive technique for detecting small peptides, but thermodynamic data can be extracted as well. In a final set of experiments, the interaction of proteins with phosphatidylserine (PS) in supported lipid bilayers is observed by utilizing PS-Cu2+-induced quenching of fluorophores. Disruption of this metal-phospholipid, specifically by Ca2+-dependent protein kinases, results in a turn-on fluorescent assay, which can be used to monitor the binding of the protein to PS and the effects of other metal interference.

Robison, Aaron 1982-

2012-12-01T23:59:59.000Z

349

Design and Development of Intricate Nanomedical Devices through Compositional, Dimensional and Structural Control  

E-Print Network (OSTI)

Nanomedicine, the medical application of nanotechnology, uses nanoscale objects that exist at the interface between small molecule and the macroscopic world for medical diagnosis and treatment. One of the healthcare applications of nanomedicine is drug delivery: the development of nanoscale objects to improve therapeutics' bioavailability and pharmacokinetics. Shell crosslinked knedel-like nanoparticles (SCKs), that are self assembled from amphiphilic block copolymers into polymeric micelles and then further stabilized with crosslinkers isolated throughout the peripheral shell layer, have been investigated for drug delivery applications that take advantage of their core-shell morphology and tunable surface chemistry. SCKs are attractive nanocarriers because the cores of the SCKs are used for sequestering and protecting guests. The readily adjustable shell crosslinking density allows for gating of the guest transport into and out of the core domain, while retaining the structural integrity of the SCKs. Moreover, the highly functionalizable shell surface provides opportunity for incorporation of targeting ligands for enhanced therapeutic delivery. The optimization of nanoparticle size, surface chemistry, composition, structure, and morphology has been pursued towards maximization of the SCKs' therapeutic efficacy. With distinctively different dimensions, compositions and structures of the core and shell domains of SCKs, and an ability to modify each independently, probing the effects of each is one of the major foci of this dissertation. Utilization of a living radical polymerization technique, reversible addition-fragmentation chain transfer (RAFT) polymerization, has allowed for facile manipulation of the block lengths of the polymer precursors and thus resulted in various dimensions of the nanoparticles. SCKs constructed from poly(acrylic acid)-b-polystyrene (PAA-b-PS) with various chain lengths, have been investigated on the loading and release of doxorubicin (DOX). The effect of PEGylation on paclitaxel (PTX) loaded SCKs on the cell internalization and killing was investigated. Apart from chemotherapies, the SCKs were explored as antimicrobial agents by incorporating silver species. Conjugation of the SCK surface with a protein adhesin through amidation chemistry to promote epithelial cell targeting and internalization was developed. Nanoscale assemblies with complex morphologies constructed from a linear triblock copolymer was investigated. Furthermore, a highly multifunctional nanodevice for imaging and drug delivery functionalized with a chelator for radio-labeling, polyethylene glycol (PEG) for improved biodistribution, targeting ligands, a chromophore and a therapeutic agent was evaluated in vivo as active-targeted delivery of therapeutics.

Lin, Yun

2012-05-01T23:59:59.000Z

350

MATERIALS, METHODS, AND INSTRUMENTATION FOR PREPARATIVE-SCALE ISOELECTRIC TRAPPING SEPARATIONS  

E-Print Network (OSTI)

Isoelectric trapping (IET) has become an accepted preparative-scale electrophoretic separation technique. However, there are still a number of shortcomings that limit its utility. The performance of the current preparative-scale IET systems is limited by the serial arrangement of the separation compartments, the difficulties in the selection of the appropriate buffering membranes, the effect of Joule heating that may alter separation selectivity and a lack of methods for the determination of the true, operational pH value inside the buffering membranes. In order to bolster the current membrane pH determination methods which rely on the separation of complex ampholytic mixtures, a fluorescent carrier ampholyte mixture was synthesized. The use of a fluorescent mixture allows for a reduced load of carrier ampholytes, thereby reducing a possible source of error in the pH determinations. A mixture of carrier ampholytes tagged with an alkoxypyrenetrisulfonate fluorophore was shown to have suitable fluorescence and ampholytic properties and used to accurately determine the pH of high pH buffering membranes under actual IET conditions. In a more elegant solution to the difficulties associated with pH determinations, a method utilizing commercial UV-transparent carrier ampholytes as the ampholyte mixture to be separated was developed. By using commercial carrier ampholytes and eliminating the need to synthesize, purify, and blend fluorescently tagged ampholytes, the new method greatly simplified the determination of the operational pH value of the buffering membranes. In order to address the remaining limitations, a new system has been developed that relies on (i) parallel arrangement of the electrodes and the collection compartments, (ii) a directionally-controlled convection system for the delivery of analytes, (iii) short anode-to-cathode distances, (iv) short intermembrane distances, and (v) an external cooling system. This system has been tested in four operational modes and used for the separation of small molecule ampholytic mixtures, for the separation of protein isoforms, and direct purification of a target pI marker from a crude reaction mixture.

North, Robert Yates

2009-05-01T23:59:59.000Z

351

Instrument development continues in Oak Ridge  

Science Conference Proceedings (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

352

Amphiphilic Hyperbranched Fluoropolymer Networks as Passive and Active Antibiofouling Coatings: From Fundamental Chemical Development to Performance Evaluation  

E-Print Network (OSTI)

The overall emphasis of this doctoral dissertation is on the design, synthesis, detailed characterization and application of amphiphilic hyperbranched fluoropolymers (HBFPs) crosslinked with poly(ethylene glycols) (PEGs) in complex polymer coatings as anti-biofouling surfaces. This dissertation bridges synthetic polymer chemistry, materials science and biology to produce functional coatings capable of fouling prevention, demonstrating thermo-controlled healing and acting as a benchmark surface to understand component:property relationships prior to increasing formulation complexities. A two-dimensional array of HBFP-PEG coatings was produced by the co-deposition of uniquely composed HBFPs with varying weight percentages of PEG. Bulk and surface properties were evaluated and assigned to formulation trends. Based on these findings, the most viable candidates were replicated and their fouling responses were assessed against three marine fouling organisms. An active mode of biofouling resistance was covalently grafted onto the surface of HBFP-PEG. The presentation of the settlement-deterrent molecule noradrenaline (NA) works in tandem with the highly-complex surface, to act as a dual-mode, anti-biofouling coating NA-HBFP-PEG. Secondary ion mass spectrometry (SIMS) was employed to quantify the extent of NA substitution. Biological assays against oyster hemocytes confirmed the activity of the grafted NA and cyprid settlement assays supported that the overall anti-biofouling ability of NA-HBFP-PEG was increased by 75%. Thermally-reversible crosslinks were installed as healable units throughout the framework of the networks, with the goal of generating coatings that could possess a greater resistance to mechanical failure. Small molecule and linear polymer models were probed by nuclear magnetic resonance (NMR) spectroscopy and gel permeation chromatography (GPC) to demonstrate the controlled reversibility of the crosslinks. Optical microscopy was employed to visualize surface scratch healing and fluorescence microscopy was used to identify the adsorption behavior of fluorescently-labeled proteins. A benchmark, anti-biofouling surface was generated through thiol-ene crosslinking of a linear fluoropolymer with pendant alkenes (LFPene) with pentaerythritol tetrakis(3-mercaptopropionate) (PETMP). Core constituents were evaluated spectroscopically and surfaces of LFPene-PETMP, along with two model surfaces that largely expressed a single component, were analyzed to understand how individual elements and blending contributed to the physical, mechanical and anti-biofouling properties to generate a performance baseline to compare against future generations.

Imbesi, Philip

2012-08-01T23:59:59.000Z

353

Plastic neutron detectors.  

Science Conference Proceedings (OSTI)

This work demonstrated the feasibility and limitations of semiconducting {pi}-conjugated organic polymers for fast neutron detection via n-p elastic scattering. Charge collection in conjugated polymers in the family of substituted poly(p-phenylene vinylene)s (PPV) was evaluated using band-edge laser and proton beam ionization. These semiconducting materials can have high H/C ratio, wide bandgap, high resistivity and high dielectric strength, allowing high field operation with low leakage current and capacitance noise. The materials can also be solution cast, allowing possible low-cost radiation detector fabrication and scale-up. However, improvements in charge collection efficiency are necessary in order to achieve single particle detection with a reasonable sensitivity. The work examined processing variables, additives and environmental effects. Proton beam exposure was used to verify particle sensitivity and radiation hardness to a total exposure of approximately 1 MRAD. Conductivity exhibited sensitivity to temperature and humidity. The effects of molecular ordering were investigated in stretched films, and FTIR was used to quantify the order in films using the Hermans orientation function. The photoconductive response approximately doubled for stretch-aligned films with the stretch direction parallel to the electric field direction, when compared to as-cast films. The response was decreased when the stretch direction was orthogonal to the electric field. Stretch-aligned films also exhibited a significant sensitivity to the polarization of the laser excitation, whereas drop-cast films showed none, indicating improved mobility along the backbone, but poor {pi}-overlap in the orthogonal direction. Drop-cast composites of PPV with substituted fullerenes showed approximately a two order of magnitude increase in photoresponse, nearly independent of nanoparticle concentration. Interestingly, stretch-aligned composite films showed a substantial decrease in photoresponse with increasing stretch ratio. Other additives examined, including small molecules and cosolvents, did not cause any significant increase in photoresponse. Finally, we discovered an inverse-geometric particle track effect wherein increased track lengths created by tilting the detector off normal incidence resulted in decreased signal collection. This is interpreted as a trap-filling effect, leading to increased carrier mobility along the particle track direction. Estimated collection efficiency along the track direction was near 20 electrons/micron of track length, sufficient for particle counting in 50 micron thick films.

Wilson, Tiffany M.S; King, Michael J.; Doty, F. Patrick

2008-12-01T23:59:59.000Z

354

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

Science Conference Proceedings (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

355

Environmentally Benign Flame Retardant Nanocoatings for Fabric  

E-Print Network (OSTI)

A variety of materials were used to fabricate nanocoatings using layer-by-layer (LbL) assembly to reduce the flammability of cotton fabric. The most effective brominated flame retardants have raised concerns related to their toxicity and environmental impact, which has created a need for alternative flame retardant chemistries and approaches. Polymer nanocomposites typically exhibit reduced mass loss and heat release rates, along with anti-dripping behavior, all of which are believed to be due to the formation of a barrier surface layer. Despite these benefits, the viscosity and modulus of the final polymeric material is often altered, making industrial processing difficult. These challenges inspired the use of LbL assembly to create densely layered nanocomposites in an effort to produce more flame-retardant coatings. Laponite and montmorillonite (MMT) clay were paired with branched poly(ethylenimine) to create thin film assemblies that can be tailored by changing pH and concentration of aqueous deposition mixtures. Both films can be grown linearly as a function of layers deposited, and they contained at least 70 wt percent of clay. When applying these films to cotton fabric, the individual fibers are uniformly coated and the fabric has significant char left after burning. MMT-coated fabric exhibits reduced total heat release, suggesting a protective ceramic surface layer is created. Small molecule, POSS-based LbL thin films were also successfully deposited on cotton fabric. With less than 8 wt percent added to the total fabric weight, more than 12 wt percent char remained after microscale combustion calorimetry. Furthermore, afterglow time was reduced and the fabric weave structure and shape of the individual fibers were highly preserved following vertical flame testing. A silica-like sheath was formed after burning that protected the fibers. Finally, the first intumescent LbL assembly was deposited on cotton fabric. SEM images show significant bubble formation on fibers, coated with a 0.5 wt percent PAAm/1 wt percent PSP coating after burning. In several instances, a direct flame on the fabric was extinguished. The peak HRR and THR of coated fabric has 30 percent and 65 percent reduction, respectively, compared to the uncoated control fabric. These anti-flammable nanocoatings provide a relatively environmentally-friendly alternative for protecting fabrics, such as cotton, and lay the groundwork for rendering many other complex substrates (e.g., foam) flame-retardant without altering their processing and desirable mechanical behavior.

Li, Yu-Chin

2011-05-01T23:59:59.000Z

356

Novel wide band gap materials for highly efficient thin film tandem solar cells  

SciTech Connect

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

357

National Utility Financial Statement model (NUFS). Volume I of III: Model overview and description. Final report  

SciTech Connect

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.

1981-10-29T23:59:59.000Z

358

Approaches to Future Generation Photovoltaics and Solar Fuels: Quantum Dots, Arrays, and Quantum Dot Solar Cells  

Science Conference Proceedings (OSTI)

One potential, long-term approach to more efficient and lower cost future generation solar cells for solar electricity and solar fuels is to utilize the unique properties of quantum dots (QDs) to control the relaxation pathways of excited states to enhance multiple exciton generation (MEG). We have studied MEG in close-packed PbSe QD arrays where the QDs are electronically coupled in the films and thus exhibit good transport while still maintaining quantization and MEG. We have developed simple, all-inorganic solution-processable QD solar cells that produce large short-circuit photocurrents and power conversion efficiencies above 5% via nanocrystalline p-n junctions. These solar cells show QYs for photocurrent that exceed 100% in the photon energy regions where MEG is possible; the photocurrent MEG QYs as a function of photon energy match those determined via time-resolved spectroscopy Recent analyses of the major effect of MEG combined with solar concentration on the conversion efficiency of solar cells will also be discussed.

Semonin, O.; Luther, J.; Beard, M.; Johnson, J.; Gao, J.; Nozik, A.

2012-01-01T23:59:59.000Z

359

EIA - International Energy Outlook 2009-Appendix J. Models Used To Generate  

Gasoline and Diesel Fuel Update (EIA)

J. Models Used To Generate the IEO2009 Projections J. Models Used To Generate the IEO2009 Projections International Energy Outlook 2009 Appendix J. Models Used To Generate the IEO2009 Projections The IEO2009 projections of world energy consumption and supply were generated from EIAÂ’s World Energy Projections Plus (WEPS+) model. WEPS+ consists of a system of individual sectoral energy models, using an integrated iterative solution process that allows for convergence of consumption and prices to an equilibrium solution. It is used primarily to provide alternative energy projections based on different assumptions for GDP growth and fossil fuel prices and can also be used to perform other analyses. WEPS+ produces projections for 16 regions or countries of the world, including North America (United States, Canada, and Mexico), OECD Europe, OECD Asia (Japan, South Korea, and Australia/New Zealand), Russia, other non-OECD Europe and Eurasia, China, India, other non-OECD Asia, Brazil, and other Central and South America. Currently, the projections extend to 2030.

360

Control of Sulfur Dioxide Emissions from Pulverized Coal-Fired Boilers by Dry Removal with Lime and Limestone Sorbants  

E-Print Network (OSTI)

Over the past decade increasing concern over the potential environmental impact associated with the emissions of both gaseous and particulate pollutants has resulted in the promulgation of strict regulatory standards governing such emissions. In this regard, particular attention has been placed upon the control of sulfur dioxide (SO2) from major fuel burning installations. The provisions of the 1977 Amendments to the Clean Air Act which relate to the Prevention of Significant Deterioration (PSD) and the New Source Performance Standards (NSPS) have made consideration of this problem of significant additional importance in the context of increased coal utilization. There exist three general methods for the control of sulfur dioxide emissions from pulverized coal-fired boiler equipment. These are: (1) coal cleaning to remove pyritic sulfur, (2) conventional wet, nonregenerable scrubbing with alkaline slurry and solution processes, and (3) dry processes which involve direct introduction of lime or limestone into the firebox, or a spray dryer operated with nonregenerable alkaline sorbents coupled with a fabric filter collector. Equipment requirements, SO2 removal criteria, general economics, and potential applications of these latter two approaches within category (3) will be discussed.

Schwartz, M. H.

1979-01-01T23:59:59.000Z

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361

Demonstration of Meaningful Use and Data Collection Hospital-based Eligible Professionals P a g e | 3Interaction with Other Programs—e-Prescribing References  

E-Print Network (OSTI)

modification or addition to CMS in accordance with the discussion in II.A.2.c. of this proposed rule. EP/Eligible Hospital Objective: Protect electronic health information maintained using certified EHR technology through the implementation of appropriate technical capabilities. EP/Eligible Hospital Measure: Conduct or review a security risk analysis in accordance with the requirements under 45 CFR 164.308(a)(1) and implement security updates as necessary. The capability to protect electronic health information maintained using certified EHR technology is included in the certification standards for certified EHR technology (to be defined by ONC in its upcoming interim final rule). Meaningful use seeks to ensure that those capabilities are utilized. While certified EHR technology provides tools for protecting health information, it is not a full protection solution. Processes and possibly tools outside the scope of certified EHR technology are required. Therefore, for the Stage 1 criteria of meaningful use we propose that EPs and eligible hospitals conduct or review a security risk analysis of certified EHR technology and implement updates as necessary at least once prior to the end of the EHR reporting period and attest to that conduct or review. The testing could occur prior to the beginning of the EHR reporting period. This is to ensure that the certified EHR technology is playing its role in the overall strategy of the EP or eligible hospital in protecting health information. TABLE 2—STAGE 1

unknown authors

2010-01-01T23:59:59.000Z

362

Green route synthesis of high quality CdSe quantum dots for applications in light emitting devices  

SciTech Connect

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

363

Formation of zinc oxide films using submicron zinc particle dispersions  

SciTech Connect

The thermal oxidation of submicron metallic Zn particles was studied as a method to form nanostructured ZnO films. The particles used for this work were characterized by electron microscopy, x-ray diffraction and thermal analysis to evaluate the Zn-ZnO core shell structure, surface morphology, and oxidation characteristics. Significant nanostructural changes were observed for films annealed to 400 °C or higher, where nanoflakes, nanoribbons, nanoneedles and nanorods were formed as a result of stress induced fractures arising in the ZnO outer shell due to differential thermal expansion between the metallic Zn core and the ZnO shell. Mass transport occurs through these defects due to the high vapor pressure for metallic Zn at temperatures above 230 °C, whereupon the Zn vapor rapidly oxidizes in air to form the ZnO nanostructures. The Zn particles were also incorporated into zinc indium oxide precursor solutions to form thin film transistor test structures to evaluate the potential of forming nanostructured field effect sensors using simple solution processing.

Rajachidambaram, Meena Suhanya; Varga, Tamas; Kovarik, Libor; Sanghavi, Rahul P.; Shutthanandan, V.; Thevuthasan, Suntharampillai; Han, Seungyeol; Chang, Chih-hung; Herman, Gregory S.

2012-07-27T23:59:59.000Z

364

Liquid Silane Routes to Electronic Materials  

DOE Green Energy (OSTI)

New chemistries based upon liquid cyclohexasilane (Si{sub 6}H{sub 12} or CHS) have been used as precursors to silicon-containing electronic materials. Spin-coating of CHS-based inks with subsequent UV light and/or thermal treatment yielded amorphous silicon (a-Si:H) films. While initial ink chemistries gave a-Si:H with high resistivity (i.e., > 10{sup 6} {Omega}.cm), several doping strategies are under development to address this limitation. In this contribution, the current status of solution processed rectifying diodes and field effect transistors fabricated from CHS-based inks will be presented. Additionally, a new printing approach termed collimated aerosol beam direct write (CAB-DW{sup TM}) was developed that allows the deposition of printed Ag lines 5 {mu}m in width. A status update will be given where CHS-based inks have been used to CAB-DW silicon-based features with linewidths <10 {mu}m. Assuming silicon thin film materials with good electrical properties will be developed, there may be significant cost advantages associated with the ability to controllably deposit the semiconductor in a metered fashion.

Douglas L. Schulz; Xuliang Dai; Kendric J. Nelson; Konstantin Pokhodnya; Justin M. Hoey; Iskander S. Akhatov; Orven F. Swenson; Jeremiah Smith; John Lovaasen; Matt Robinson; Scott Payne; Philip R. Boudjouk

2008-12-04T23:59:59.000Z

365

Three-Dimensional Composite Nanostructures for Lean NOx Emission Control  

DOE Green Energy (OSTI)

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

366

Genetically engineered multivalent single chain antibody constructs for cancer therapy  

SciTech Connect

Current therapeutic approaches against the advanced stages of human solid tumors are palliative rather than curative. Many modalities, including, surgery, radiation, and chemotherapy, either alone or in combination have met with only modest success for advanced metastatic cancers. Radioimmunotherapy (RIT) combines the specificity of monoclonal antibodies with cytotxic effects of radioisotopes. It is the ?smart? way of delivering radiation to the known and occult metastatic cancer cells and is independent of drug toxicity and/or hormone resistance. The tumor associated glycoprotein-72 (TAG-72) containing the unique disaccharide sialyl-Tn, is highly expressed in majority of adenocarcinomas, including carcinomas of the prostate, breast, ovaries, pancreas and colon (80-90%) compared to undetectable expression in normal tissues. Monoclonal antibody CC49, reactive with TAG-72, after conjugation to potent gamma- and beta-emitting radionuclides, has been useful in selective systemic radiolocalization of disease and therapy of primary and metastatic tumor sites. However, limited therapeutic responses were observed in patients. Limited success of antibody based delivery of radioisotopes can be attributed to several factors including undesirable pharmacokinetics, poor tumor uptake and high immunogenicity of intact antibodies (IgGs). The primary factors contributing towards the failure of RIT include: 1) longer serum half-lives of the intact IgG molecules resulting in the radiotoxicity, 2) generation of human antibodies against murine antibodies (HAMA) that limits the frequency of dose administration, 3) poor diffusion rates of intact IgG due to the large size and 4) high interstitial fluid pressures (IFP) encountered in solid tumors. The major goal of our multidisciplinary project was to develop specific novel radiopharmaceuticals, with desired pharmacokinetics, for the diagnosis and therapy of solid tumors. To overcome the low uptake of radioactivity by tumors and to increase its tumor: normal tissue ratio for improved therapeutic index, we engineered a variety antibody constructs. These constructs were evaluated using novel approaches like special radionuclides, pretargeting and optimization. Due to the smaller size, the engineered antibody molecules should penetrate better throughout a tumor mass, with less dose heterogeneity, than is the case with intact IgG. Multivalent scFvs with an appropriate radionuclide, therefore, hold promising prospects for cancer therapy and clinical imaging in MAb-based radiopharmaceuticals. In addition, the human anti-mouse antibodies (HAMA) responses in patients against antibody-based therapy are usually directed against the immunoglobulin constant regions; however, anti-idiotypic responses can also be detected. The HAMA responses reduce the efficacy of treatment by removing the circulating antibody molecules, fragments, and possibly scFvs by altering the pharmacokinetic properties of the antibody. HAMA responses against divalent IgG, divalent Ig fragments, and possibly multimeric scFvs could cause immune complex formation with hypersensitivity or allergic reactions that could be harmful to patients. The use of small molecules, such as scFvs (monomeric as well as multimeric), with their shorter biological half-lives and the lack of the constant regions and humanized variable (binding regions) performed in our studies should reduce the development of HAMA. The generation of humanized and fully human scFvs should further reduce the development of HAMA. Specific accomplishments on the project are the production of large amounts of recombinant antibodies as they are required in large amounts for cancer diagnosis and therapy. A variety of single-chain Fv (scFv) constructs were engineered for the desired pharmacokinetic properties. Tetrameric and dimeric scFvs showed a two-fold advantage: (1) there was a considerable gain in avidity as compared to smaller fragments, and (2) the biological half-life was more compatible with RIT and RIS requirements. For RIT, delivery for sc(Fv)2 and [sc(Fv)2]2 in a fr

Surinder Batra, Ph.D.

2006-02-27T23:59:59.000Z

367

The Interactions of Zinc Thiolate Complexes and Exogenous Metal Species: Investigations of Thiolate Bridging and Metal Exchange  

E-Print Network (OSTI)

Small molecule Zn(II) complexes containing N- and S- donor environments may serve as appropriate models for mimicking Zn protein sites, and thus, their reactions with heavy metal ions such as Pt(II) and W(0) may provide insight into possible adduct formation and zinc displacement. To study such possible interactions between zinc finger proteins and platinum-bound DNA, the ZnN2S2 dimeric complex, N,N?-bis(2- mercaptoethyl)-1,4-diazacycloheptane zinc (II), [Zn-1?]2, has been examined for Znbound thiolate reactivity in the presence of Pt(II) nitrogen ? rich compounds. The reactions yielded Zn/Pt di- and tri- nuclear thiolate-bridged adducts and metalexchanged products, which were initially observed via ESI-mass spectrometry (ESI-MS) analysis of reaction solutions, and ultimately verified by comparison to the ESI-MS analysis, 195Pt NMR spectroscopy, and X-ray crystallography of directly synthesized complexes. The isolation of Zn-(?-SR)-Pt-bridged [(Zn(bme-dach)Cl)(Pt(dien))]Cl adduct from these studies is, to our knowledge, the first Zn-Pt bimetallic thiolatebridged model demonstrating the interaction between Zn-bound thiolates and Pt(II). Additional derivatives involving Pd(II) and Au(III) have been explored to parallel the experiments executed with Pt(II). The [Zn-1?]2 was then modified by cleavage with Na+[ICH2CO2]- to produce (N- (3-Thiabutyl)-N?-(3-thiapentaneoate)-1,4-diazacycloheptane) zinc(II), Zn-1?-Ac or ZnN2SS?O, and 1,4-diazacycloheptane-1,4-diylbis(3-thiapentanoato) zinc(II), Zn-1?-Ac2 or ZnN2S?2O2, monomeric complexes (where S = thiolate, S? = thioether). The [Zn-1?]2 di- and Zn-1?-Ac mono-thiolato complexes demonstrated reactivity towards labile-ligand tungsten carbonyl species, (THF)W(CO)5 and (pip)2W(CO)4, to yield, respectively, the [(Zn-1?-Cl)W(CO)4]- complex and the [(Zn-1?-Ac)W(CO)5]x coordination polymer. With the aid of CO ligands for IR spectral monitoring, the products were isolated and characterized spectroscopically, as well as by X-ray diffraction and elemental analysis. To examine the potential for zinc complexes (or zinc-templated ligands) to possibly serve as a toxic metal remediation agents, Zn-1?-Ac and Zn-1?-Ac2 were reacted with Ni(BF4)2. The formation of Zn/Ni exchanged products confirmed the capability of ?free? Ni(II) to displace Zn(II) within the N-, S-, and O- chelate environment. The Zn/Ni exchanged complexes were analyzed by ESI-MS, UV-visible spectroscopy, IR spectroscopy of the acetate regions, and X-ray crystallography. They serve as foundation molecules for more noxious metal exchange / zinc displacement products.

Almaraz, Elky

2009-05-01T23:59:59.000Z

368

Critical review: Plasma-surface reactions and the spinning wall method  

Science Conference Proceedings (OSTI)

This article reviews methods for studying reactions of atoms and small molecules on substrates and chamber walls that are immersed in a plasma, a relatively unexplored, yet very important area of plasma science and technology. Emphasis is placed on the ''spinning wall'' technique. With this method, a cylindrical section of the wall of the plasma reactor is rotated, and the surface is periodically exposed to the plasma and then to a differentially pumped mass spectrometer, to an Auger electron spectrometer, and, optionally, to a beam of additional reactants or surface coatings. Reactants impinging on the surface can stick and react over time scales that are comparable to the substrate rotation period, which can be varied from {approx}0.5 to 40 ms. Langmuir-Hinshelwood reaction probabilities can be derived from a measurement of the absolute desorption product yields as a function of the substrate rotation frequency. Auger electron spectroscopy allows the plasma-immersed surface to be monitored during plasma operation. This measurement is critical, since wall ''conditioning'' in the plasma changes the reaction probabilities. Mass spectrometer cracking patterns are used to identify simple desorption products such as Cl{sub 2}, O{sub 2}, ClO, and ClO{sub 2}. Desorption products also produce a measurable pressure rise in the second differentially pumped chamber that can be used to obtain absolute desorption yields. The surface can also be coated with films that can be deposited by sputtering a target in the plasma or by evaporating material from a Knudsen cell in the differentially pumped wall chamber. Here, the authors review this new spinning wall technique in detail, describing both experimental issues and data analysis methods and interpretations. The authors have used the spinning wall method to study the recombination of Cl and O on plasma-conditioned anodized aluminum and stainless steel surfaces. In oxygen or chlorine plasmas, these surfaces become coated with a layer containing Si, Al, and O, due to slow erosion of the reactor materials, in addition to Cl in chlorine plasmas. Similar, low recombination probabilities were found for Cl and O on anodized Al versus stainless steel surfaces, consistent with the similar chemical composition of the layer that forms on these surfaces after long exposure to the plasma. In chlorine plasmas, weakly adsorbed Cl{sub 2} was found to inhibit Cl recombination, hence the Cl recombination probability decreases with increasing Cl{sub 2}-to-Cl number density ratios in the plasma. In mixed Cl{sub 2}/O{sub 2} plasmas, Cl and O recombine to form Cl{sub 2} and O{sub 2} with probabilities that are similar to those in pure chlorine or oxygen plasmas, but in addition, ClO and ClO{sub 2} form on the surface and desorb from the wall. These and other results, including the catalytic enhancement of O recombination by monolayer amounts of Cu, are reviewed.

Donnelly, V. M.; Guha, J.; Stafford, L. [Department of Chemical and Biomolecular Engineering, University of Houston, Houston, Texas 77204 (United States); Departement de Physique, Universite de Montreal, Montreal, Quebec H3C 3J7 (Canada)

2011-01-15T23:59:59.000Z

369

Colloquium and Report on Systems Microbiology: Beyond Microbial Genomics  

Science Conference Proceedings (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

370

Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyldiruthenium Photoisomerization: Toward Molecular Solar-Thermal Energy Storage  

DOE Green Energy (OSTI)

In the currently intensifying quest to harness solar energy for the powering of our planet, most efforts are centered around photoinduced generic charge separation, such as in photovoltaics, water splitting, other small molecule activation, and biologically inspired photosynthetic systems. In contrast, direct collection of heat from sunlight has received much less diversified attention, its bulk devoted to the development of concentrating solar thermal power plants, in which mirrors are used to focus the sun beam on an appropriate heat transfer material. An attractive alternative strategy would be to trap solar energy in the form of chemical bonds, ideally through the photoconversion of a suitable molecule to a higher energy isomer, which, in turn, would release the stored energy by thermal reversal. Such a system would encompass the essential elements of a rechargeable heat battery, with its inherent advantages of storage, transportability, and use on demand. The underlying concept has been explored extensively with organic molecules (such as the norbornadiene-quadricyclane cycle), often in the context of developing photoswitches. On the other hand, organometallic complexes have remained relatively obscure in this capacity, despite a number of advantages, including expanded structural tunability and generally favorable electronic absorption regimes. A highly promising organometallic system is the previously reported, robust photo-thermal fulvalene (Fv) diruthenium couple 1 {l_reversible} 2 (Scheme 1). However, although reversible and moderately efficient, lack of a full, detailed atom-scale understanding of its key conversion and storage mechanisms have limited our ability to improve on its performance or identify optimal variants, such as substituents on the Fv, ligands other than CO, and alternative metals. Here we present a theoretical investigation, in conjunction with corroborating experiments, of the mechanism for the heat releasing step of 2 {yields} 1 and its Fe (4) and Os (6) relatives. The results of the combined study has enabled a rigorous interpretation of earlier and new experimental measurements and paint a surprising picture. First-principles calculations were employed based on spin unrestricted density functional theory (DFT) with a non-empirical gradient corrected exchange-correlation functional. Ultrasoft pseudopotentials were used to describe the valence-core interactions of electrons, including scalar relativistic effects of the core. Wavefunctions and charge densities were expanded in plane waves with kinetic energies up to 25 and 200 Rydberg, respectively. Reaction pathways were delineated with the string method, as implemented within the Car-Parrinello approach. This method allows for the efficient determination of the minimum energy path (MEP) of atomistic transitions and thus also saddle points (transition states, TSs), which are the energy maxima along the MEP. All geometries were optimized until all forces on the atoms were less than 0.02 eV/{angstrom}. The calculated structures of 1 and 2 were in good agreement with their experimental counterparts.

Kanai, Y; Srinivasan, V; Meier, S K; Vollhardt, K P; Grossman, J C

2010-02-18T23:59:59.000Z

371

GOLD CLUSTER LABELS AND RELATED TECHNOLOGIES IN MOLECULAR MORPHOLOGY.  

Science Conference Proceedings (OSTI)

Although intensely colored, even the largest colloidal gold particles are not, on their own, sufficiently colored for routine use as a light microscopy stain: only with very abundant antigens or with specialized illumination methods can bound gold be seen. Colloidal gold probes were developed primarily as markers for electron microscopy, for which their very high electron density and selectivity for narrow size distributions when prepared in different ways rendered them highly suited. The widespread use of gold labeling for light microscopy was made possible by the introduction of autometallographic enhancement methods. In these processes, the bound gold particles are exposed to a solution containing metal ions and a reducing agent; they catalyze the reduction of the ions, resulting in the deposition of additional metal selectively onto the particles. On the molecular level, the gold particles are enlarged up to 30-100 nm in diameter; on the macroscale level, this results in the formation of a dark stain in regions containing bound gold particles, greatly increasing visibility and contrast. The applications of colloidal gold have been described elsewhere in this chapter, we will focus on the use of covalently linked cluster complexes of gold and other metals. A gold cluster complex is a discrete molecular coordination compound comprising a central core, or ''cluster'' of electron-dense metal atoms, ligated by a shell of small organic molecules (ligands), which are linked to the metal atoms on the surface of the core. This structure gives clusters several important advantages as labels. The capping of the metal surface by ligands prevents non-specific binding to cell and tissue components, which can occur with colloidal gold. Cluster compounds are more stable and may be used under a wider range of conditions. Unlike colloidal gold, clusters do not require additional macromolecules such as bovine serum albumin or polyethylene glycol for stabilization, and the total size of the label is therefore significantly smaller. Since the clusters considered in this chapter are generally less than 3 nm in diameter, this allows the preparation of probes that are much smaller than conventional immunocolloids, and cluster labeling can take advantage of the higher resolution and penetration available with smaller conjugates. Most importantly, while colloidal gold is adsorbed to its conjugate probe, clusters are conjugated by chemically specific covalent cross-linking. Therefore, the range of possible conjugate targeting agents includes any probe containing an appropriate reactive group. Clusters conjugates have been prepared with a wide variety of molecules that do not form colloidal gold conjugates, including lipids, oligonucleotides, peptides, and other small molecules. In addition to the development of gold cluster labeling technology, this chapter will also review new developments in the related metallographic, or metal deposition, methods. This includes gold enhancement, in which gold rather than silver is selectively deposited onto gold particles. We will also describe some results obtained using another novel metallographic procedure, enzyme metallography, in which metal is directly deposited from solution by an enzymatic reaction. Because the original, and most widespread, use of metal cluster labels is in electron microscopy, many of the light microscopy methods described were developed as extensions of, or complements to electron microscopy methods, and demonstrate their greatest advantages when used with electron microscopy; therefore reference will also be made to the electron microscope methods used in the same studies, and the unique information that may be obtained from the correlation of both methods.

HAINFELD,J.F.; POWELL,R.D.

2004-02-04T23:59:59.000Z

372

Theoretical Studies in Heterogenous Catalysis: Towards a Rational Design of Novel Catalysts for Hydrodesulfurization and Hydrogen Production  

DOE Green Energy (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

373

Mixed-Matric Membranes for CO2 and H2 Gas Separations Using Metal-Organic Framework and Mesoporus Hybrid Silicas  

Science Conference Proceedings (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

374

High Efficiency, Illumination Quality OLEDs for Lighting  

SciTech Connect

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

375

Three-Dimensional Composite Nanostructures for Lean NOx Emission Control  

SciTech Connect

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

376

Characterization of past and present solid waste streams from 231-Z  

SciTech Connect

During the next two decades the transuranic (TRU) wastes now stored in the burial trenches and storage facilities at the Hanford Site are to be retrieved, processed at the Waste Receiving and Processing Facility, and shipped to the Waste Isolation Pilot Plant near Carlsbad, New Mexico for final disposal. Over 8% of the TRU waste to be retrieved for shipment to the Waste Isolation Pilot Plant has been generated at the Plutonium Metallurgy Laboratory (231-Z) Facility. The purpose of this report is to characterize the radioactive solid wastes generated by 231-Z using process knowledge, existing records and oral history interviews. Since 1944 research and development programs utilizing plutonium have been conducted at 231-Z in the fields of physical metallurgy, property determination, alloy development, and process development. The following are sources of solid waste generation at the 231-Z Facility: (1) General Weapons Development Program, (2) process waste from gloveboxes, (3) numerous classified research and development programs, (4) advanced decontamination and decommissioning technologies, including sectioning, vibratory finishing, electropolishing, solution process, and small bench-scale work, (5) general laboratory procedures, (6) foundry area, (7) housekeeping activities, and (8) four cleanout campaigns. All solid wastes originating at 231-Z were packaged for onsite-offsite storage or disposal. Waste packaging and reporting requirements have undergone significant changes throughout the history of 231-Z. Current and historical procedures are provided in Section 4.0. Information on the radioactive wastes generated at 231-Z can be found in a number of documents and databases, most importantly the Solid Waste Information and Tracking System database and Solid Waste Burial Records. Facility personnel also provide excellent information about past waste generation and the procedures used to handle that waste. Section 5.0 was compiled using these sources.

Pottmeyer, J.A.; DeLorenzo, D.S.; Weyns-Rollosson, M.I.; Berkwitz, D.E.; Vejvoda, E.J. [Los Alamos Technical Associates, Inc., NM (US); Duncan, D.R. [Westinghouse Hanford Co., Richland, WA (US)

1993-06-01T23:59:59.000Z

377

Nanoparticle Solar Cell Final Technical Report  

DOE Green Energy (OSTI)

The purpose of this work was to demonstrate all-inorganic nanoparticle-based solar cells with photovoltaic performance extending into the near-IR region of the solar spectrum as a pathway towards improving power conversion efficiencies. The field of all-inorganic nanoparticle-based solar cells is very new, with only one literature publication in the prior to our project. Very little is understood regarding how these devices function. Inorganic solar cells with IR performance have previously been fabricated using traditional methods such as physical vapor deposition and sputtering, and solution-processed devices utilizing IR-absorbing organic polymers have been investigated. The solution-based deposition of nanoparticles offers the potential of a low-cost manufacturing process combined with the ability to tune the chemical synthesis and material properties to control the device properties. This work, in collaboration with the Sue Carter research group at the University of California, Santa Cruz, has greatly expanded the knowledge base in this field, exploring multiple material systems and several key areas of device physics including temperature, bandgap and electrode device behavior dependence, material morphological behavior, and the role of buffer layers. One publication has been accepted to Solar Energy Materials and Solar Cells pending minor revision and another two papers are being written now. While device performance in the near-IR did not reach the level anticipated at the beginning of this grant, we did observe one of the highest near-IR efficiencies for a nanoparticle-based solar cell device to date. We also identified several key parameters of importance for improving both near-IR performance and nanoparticle solar cells in general, and demonstrated multiple pathways which showed promise for future commercialization with further research.

Breeze, Alison, J; Sahoo, Yudhisthira; Reddy, Damoder; Sholin, Veronica; Carter, Sue

2008-06-17T23:59:59.000Z

378

Furan Substituted Diketopyrrolopyrrole and Thienylenevinylene Based Low Band Gap Copolymer for High Mobility Organic Thin Film Transistors  

Science Conference Proceedings (OSTI)

A novel solution processable donor-acceptor (D-A) based low band gap polymer semiconductor poly{l_brace}3,6-difuran-2-yl-2,5-di(2-octyldodecyl)-pyrrolo[3,4-c]pyrrole-1,4-dione-alt-thienylenevinylene{r_brace} (PDPPF-TVT), was designed and synthesized by a Pd-catalyzed Stille coupling route. An electron deficient furan based diketopyrrolopyrrole (DPP) block and electron rich thienylenevinylene (TVT) donor moiety were attached alternately in the polymer backbone. The polymer exhibited good solubility, film forming ability and thermal stability. The polymer exhibits wide absorption bands from 400 nm to 950 nm (UV-vis-NIR region) with absorption maximum centered at 782 nm in thin film. The optical band gap (E{sub g}{sup opt}) calculated from the polymer film absorption onset is around 1.37 eV. The {pi}-energy band level (ionization potential) calculated by photoelectron spectroscopy in air (PESA) for PDPPF-TVT is around 5.22 eV. AFM and TEM analyses of the polymer reveal nodular terrace morphology with optimized crystallinity after 200 C thermal annealing. This polymer exhibits p-channel charge transport characteristics when used as the active semiconductor in organic thin-film transistor (OTFT) devices. The highest hole mobility of 0.13 cm{sup 2} V{sup -1} s{sup -1} is achieved in bottom gate and top-contact OTFT devices with on/off ratios in the range of 10{sup 6}-10{sup 7}. This work reveals that the replacement of thiophene by furan in DPP copolymers exhibits such a high mobility, which makes DPP furan a promising block for making a wide range of promising polymer semiconductors for broad applications in organic electronics.

Sonar, Prashant [Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology, and Research; Zhuo, Jing-Mei [Department of Physics, National University of Singapore; Zhao, Li-Hong [National University of Singapore; Lim, Kai-Ming [Department of Physics, National University of Singapore; Chen, Jihua [ORNL; Rondinone, Adam Justin [ORNL; Singh, Samarendra [Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology, and Research; Chua, Lay-Lay [National University of Singapore; Ho, Peter [National University of Singapore; Dodabalapur, Ananth [National University of Singapore

2012-01-01T23:59:59.000Z

379

Flow-Solution-Liquid-Solid Growth of Semiconductor Nanowires: A Novel Approach for Controlled Synthesis  

SciTech Connect

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

380

Flow-Solution-Liquid-Solid Growth of Semiconductor Nanowires: A Novel Approach for Controlled Synthesis  

SciTech Connect

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

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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381

Partition-of-unity finite-element method for large scale quantum molecular dynamics on massively parallel computational platforms  

Science Conference Proceedings (OSTI)

Over the course of the past two decades, quantum mechanical calculations have emerged as a key component of modern materials research. However, the solution of the required quantum mechanical equations is a formidable task and this has severely limited the range of materials systems which can be investigated by such accurate, quantum mechanical means. The current state of the art for large-scale quantum simulations is the planewave (PW) method, as implemented in now ubiquitous VASP, ABINIT, and QBox codes, among many others. However, since the PW method uses a global Fourier basis, with strictly uniform resolution at all points in space, and in which every basis function overlaps every other at every point, it suffers from substantial inefficiencies in calculations involving atoms with localized states, such as first-row and transition-metal atoms, and requires substantial nonlocal communications in parallel implementations, placing critical limits on scalability. In recent years, real-space methods such as finite-differences (FD) and finite-elements (FE) have been developed to address these deficiencies by reformulating the required quantum mechanical equations in a strictly local representation. However, while addressing both resolution and parallel-communications problems, such local real-space approaches have been plagued by one key disadvantage relative to planewaves: excessive degrees of freedom (grid points, basis functions) needed to achieve the required accuracies. And so, despite critical limitations, the PW method remains the standard today. In this work, we show for the first time that this key remaining disadvantage of real-space methods can in fact be overcome: by building known atomic physics into the solution process using modern partition-of-unity (PU) techniques in finite element analysis. Indeed, our results show order-of-magnitude reductions in basis size relative to state-of-the-art planewave based methods. The method developed here is completely general, applicable to any crystal symmetry and to both metals and insulators alike. We have developed and implemented a full self-consistent Kohn-Sham method, including both total energies and forces for molecular dynamics, and developed a full MPI parallel implementation for large-scale calculations. We have applied the method to the gamut of physical systems, from simple insulating systems with light atoms to complex d- and f-electron systems, requiring large numbers of atomic-orbital enrichments. In every case, the new PU FE method attained the required accuracies with substantially fewer degrees of freedom, typically by an order of magnitude or more, than the current state-of-the-art PW method. Finally, our initial MPI implementation has shown excellent parallel scaling of the most time-critical parts of the code up to 1728 processors, with clear indications of what will be required to achieve comparable scaling for the rest. Having shown that the key remaining disadvantage of real-space methods can in fact be overcome, the work has attracted significant attention: with sixteen invited talks, both domestic and international, so far; two papers published and another in preparation; and three new university and/or national laboratory collaborations, securing external funding to pursue a number of related research directions. Having demonstrated the proof of principle, work now centers on the necessary extensions and optimizations required to bring the prototype method and code delivered here to production applications.

Pask, J E; Sukumar, N; Guney, M; Hu, W

2011-02-28T23:59:59.000Z

382

LITERATURE REVIEWS TO SUPPORT ION EXCHANGE TECHNOLOGY SELECTION FOR MODULAR SALT PROCESSING  

Science Conference Proceedings (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