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Recent High Heat Flux Tests on W-Rod-Armored Mockups

Nygren, Richard; Youchison, Dennis L.; Mcdonald, Jimmie M.; Lutz, Thomas J.; Miszkiel, Mark E.

In the authors initial high heat flux tests on small mockups armored with W rods, done in the small electron beam facility (EBTS) at Sandia National Laboratories, the mockups exhibited excellent thermal performance. However, to reach high heat fluxes, they reduced the heated area to only a portion ({approximately}25%) of the sample. They have now begun tests in their larger electron beam facility, EB 1200, where the available power (1.2 MW) is more than enough to heat the entire surface area of the small mockups. The initial results indicate that, at a given power, the surface temperatures of rods in the EB 1200 tests is somewhat higher than was observed in the EBTS tests. Also, it appears that one mockup (PW-10) has higher surface temperatures than other mockups with similar height (10mm) W rods, and that the previously reported values of absorbed heat flux on this mockup were too high. In the tests in EB 1200 of a second mockup, PW-4, absorbed heat fluxes of {approximately}22MW/m{sup 2} were reached but the corresponding surface temperatures were somewhat higher than in EBTS. A further conclusion is that the simple 1-D model initially used in evaluating some of the results from the EBTS testing was not adequate, and 3-D thermal modeling will be needed to interpret the results.

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GaN High Power Devices

Han, J.; Baca, Albert G.

A brief review is given of recent progress in fabrication of high voltage GaN and AlGaN rectifiers, GaN/AlGaN heterojunction bipolar transistors, GaN heterostructure and metal-oxide semiconductor field effect transistors. Improvements in epitaxial layer quality and in fabrication techniques have led to significant advances in device performance.

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The Effects of Biaxial Strain and Chemical Ordering on the Band Gap of InGaN

Applied Physics Letters

Wright, Alan F.; Vanschilfgaarde, Mark

The authors have performed first-principles calculations to examine the effects of biaxial strain and chemical ordering on the band gap of wurtzite In{sub x}Ga{sub 1{minus}x}N in the range 0 {le} x {le} 0.5. The results for unstrained, random alloys are in good agreement with theoretical estimates and measurements on unstrained zinc-blende alloys, but are in poor agreement with recent measurements on strained wurtzite alloys which display significantly lower gaps. Biaxial strain is found to have a non-linear effect on calculated alloy gaps, increasing them for x < 0.25 and decreasing them for x > 0.25. However, the overall agreement with measured wurtzite values remains poor. Chemical ordering along the [0001] direction in strained alloys is found to decrease the band gaps considerably, yielding much improved agreement with measurements. They discuss their results with regard to current theories concerning the optical properties of wurtzite InGaN alloys.

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Formation and diffusion of S-decorated Cu clusters on Cu(111)

Physical Review Letters

Feibelman, Peter J.

S-decorated Cu trimers are investigated as likely agents of S-enhanced Cu transport between clusters on Cu(111). It is shown what Cu3S3 clusters form more readily on Cu(111) than a Cu adatom and what diffuse easily to determine how S acts. Using a systematic ab initio search, results show that the smallest of such cluster is ad-Cu3S3. approximately 0.5 ev formation energy, lower than that of a Cu adatom, and ≤0.35 eV diffusion barrier, corresponding to tight internal bonding, are obtained.

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Progress in Photovoltaic Components and Systems

Bower, Ward

The Photovoltaic Manufacturing Research and Development project is a government/industry partnership between the US Department of Energy and members of the US photovoltaic (TV) industry. The purpose of the project is to work with industry to improve manufacturing processes, reduce manufacturing costs, and improve the performance of PV products. This project is conducted through phased solicitations with industry participants selected through a competitive evaluation process. Starting in 1995, the two most recent solicitations include manufacturing improvements for balance-of-system (BOS) components, energy storage, and PV system design improvements. This paper surveys the work accomplished since that time, as well as BOS work currently in progress in the PV Manufacturing R and D project to identify areas of continued interest and product trends. Industry participants continue to work to improve inverters and to expand the features and capabilities of this key component. The industry also continues to advance fully integrated systems that meet standards for performance and safety. All participants included manufacturing improvements to reduce costs and improve reliability. Accomplishments of the project's participants are summarized to illustrate the product and manufacturing trends.

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Further Evolution of Composite Doubler Aircraft Repairs Through a Focus on Niche Applications

Roach, Dennis P.

The number of commercial airframes exceeding twenty years of service continues to grow. A typical aircraft can experience over 2,000 fatigue cycles (cabin pressurizations) and even greater flight hours in a single year. An unavoidable by-product of aircraft use is that crack and corrosion flaws develop throughout the aircraft's skin and substructure elements. Economic barriers to the purchase of new aircraft have created an aging aircraft fleet and placed even greater demands on efficient and safe repair methods. The use of bonded composite doublers offers the airframe manufacturers and aircraft maintenance facilities a cost effective method to safety extend the lives of their aircraft. Instead of riveting multiple steel or aluminum plates to facilitate an aircraft repair, it is now possible to bond a single Boron-Epoxy composite doubler to the damaged structure. The FAA's Airworthiness Assurance Center at Sandia National Labs (AANC) is conducting a program with Boeing and Federal Express to validate and introduce composite doubler repair technology to the US commercial aircraft industry. This project focuses on repair of DC-10 structure and builds on the foundation of the successful L-1011 door corner repair that was completed by the AANC, Lockheed-Martin, and Delta Air Lines. The L-1011 composite doubler repair was installed in 1997 and has not developed any flaws in over three years of service, As a follow-on effort, this DC-1O repair program investigated design, analysis, performance (durability, flaw containment, reliability), installation, and nondestructive inspection issues. Current activities are demonstrating regular use of composite doubler repairs on commercial aircraft. The primary goal of this program is to move the technology into niche applications and to streamline the design-to-installation process. Using the data accumulated to date, the team has designed, analyzed, and developed inspection techniques for an array of composite doubler repairs with high-use fuselage skin applications. The general DC-10 repair areas which provide a high payoff to FedEx and which minimize design and installation complexities have been identified as follows: (1) gouges, dents, lightning strike, and impact skin damage, and (2) corrosion grind outs in surface skin. This paper presents the engineering activities that have been completed in order to make this technology available for widespread commercial aircraft use.

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Testing to Support Improvements to PV Components and Systems

Bower, Ward; Bonn, Russell H.; Ginn, Jerry W.; Gonzalez, Sigifredo

The National Photovoltaic (PV) Program is sponsored by the US Department of Energy and includes a PV Manufacturing Research and Development (R and D) project conducted with industry. This project includes advancements in PV components to improve reliability, reduce costs, and develop integrated PV systems. Participants submit prototypes, pre-production hardware products, and examples of the resulting final products for a range of tests conducted at several national laboratories, independent testing laboratories, and recognized listing agencies. The purpose of this testing is to use the results to assist industry in determining a product's performance and reliability, and to identify areas for potential improvement. This paper briefly describes the PV Manufacturing R and D project, participants in the area of PV systems, balance of systems, and components, and several examples of the different types of product and performance testing used to support and confirm product performance.

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Hybrid Safety Analysis Using Functional and Risk Decompositions

Cooper, James A.; Johnson, Alice J.; Werner, Paul W.

Safety analysis of complex systems depends on decomposing the systems into manageable subsystems, from which analysis can be rolled back up to the system level. The authors have found that there is no single best way to decompose; in fact hybrid combinations of decompositions are generally necessary to achieve optimum results. They are currently using two backbone coordinated decompositions--functional and risk, supplemented by other types, such as organizational. An objective is to derive metrics that can be used to efficiently and accurately aggregate information through analysis, to contribute toward assessing system safety, and to contribute information necessary for defensible decisions.

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Stochastic Generator of Chemical Structure. 3. Reaction Network Generation

Journal of Chemical Information and Compter Sciences

Sault, Allen G.

A new method to generate chemical reaction network is proposed. The particularity of the method is that network generation and mechanism reduction are performed simultaneously using sampling techniques. Our method is tested for hydrocarbon thermal cracking. Results and theoretical arguments demonstrate that our method scales in polynomial time while other deterministic network generator scale in exponential time. This finding offers the possibility to investigate complex reacting systems such as those studied in petroleum refining and combustion.

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Historical Relationship Between Performance Assessment for Radioactive Waste Disposal and Other Types of Risk Assessment in the United States

Risk Analysis

Rechard, Robert P.

This paper describes the evolution of the process for assessing the hazards of a geologic disposal system for radioactive waste and, similarly, nuclear power reactors, and the relationship of this process with other assessments of risk, particularly assessments of hazards from manufactured carcinogenic chemicals during use and disposal. This perspective reviews the common history of scientific concepts for risk assessment developed to the 1950s. Computational tools and techniques developed in the late 1950s and early 1960s to analyze the reliability of nuclear weapon delivery systems were adopted in the early 1970s for probabilistic risk assessment of nuclear power reactors, a technology for which behavior was unknown. In turn, these analyses became an important foundation for performance assessment of nuclear waste disposal in the late 1970s. The evaluation of risk to human health and the environment from chemical hazards is built upon methods for assessing the dose response of radionuclides in the 1950s. Despite a shared background, however, societal events, often in the form of legislation, have affected the development path for risk assessment for human health, producing dissimilarities between these risk assessments and those for nuclear facilities. An important difference is the regulator's interest in accounting for uncertainty and the tools used to evaluate it.

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Mixing of Isotactic and Syndiotactic Polypropylenes in the Melt

Macromolecules

Curro, John G.

The miscibility of polypropylene (PP) melts in which the chains differ only in stereochemical composition has been investigated by two different procedures. One approach used detailed local information from a Monte Carlo simulation of a single chain, and the other approach takes this information from a rotational isomeric state model devised decades ago, for another purpose. The first approach uses PRISM theory to deduce the intermolecular packing in the polymer blend, while the second approach uses a Monte Carlo simulation of a coarse-grained representation of independent chains, expressed on a high-coordination lattice. Both approaches find a positive energy change upon mixing isotactic PP (iPP) and syndiotactic polypropylene (sPP) chains in the melt. This conclusion is qualitatively consistent with observations published recently by Muelhaupt and coworkers. The size of the energy chain on mixing is smaller in the MC/PRISM approach than in the RIS/MC simulation, with the smaller energy change being in better agreement with the experiment. The RIS/MC simulation finds no demixing for iPP and atactic polypropylene (aPP) in the melt, consistent with several experimental observations in the literature. The demixing of the iPP/sPP blend may arise from attractive interactions in the sPP melt that are disrupted when the sPP chains are diluted with aPP or iPP chains.

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A Mechanistic Investigation of Gelation. The Sol-Gel Polymerization of Bridged Silsesquioxane Monomers

Accounts of Chemical Research

Loy, Douglas A.

The study of a homologous series of silsesquioxane monomers has uncovered striking discontinuities in gelation behavior. An investigation of the chemistry during the early stages of the polymerization has provided a molecular basis for these observations. Monomers containing from one to four carbon atoms exhibit a pronounced tendency to undergo inter or intramolecular cyclization. The cyclic intermediates have been characterized by {sup 29}Si NMR, chemical ionization mass spectrometry and isolation from the reaction solution. These carbosiloxanes are local thermodynamic sinks that produce kinetic bottlenecks in the production of high molecular weight silsesquioxanes. The formation of cyclics results in slowing down or in some cases completely shutting down gelation. An additional finding is that the cyclic structures are incorporated intact into the final xerogel. Since cyclization alters the structure of the building block that eventually makes up the xerogel network, it is expected that this will contribute importantly to the bulk properties of the xerogel as well.

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Organically-Templated Zinc Hydrogen Phosphites: Syntheses, Structures and Properties of {alpha}- and {Beta}-ZnHOP{sub 3}{center_dot}N{sub 4}C{sub 2}H{sub 4}

Inorganic Chemistry

Nenoff, Tina M.

The syntheses, crystal structures and some properties of {alpha}- and {beta}-ZnHPO{sub 3}{center_dot}N{sub 4}C{sub 2}H{sub 4} are reported. These two polymorphs are the first organically-templated hydrogen phosphites. They are built up from vertex-sharing HPO{sub 3} pseudo pyramids and ZnO{sub 3}N tetrahedra, where the Zn-N bond represents a direct link between zinc and the neutral 2-cyanoguanidine template. {alpha}-ZnHPO{sub 3}{center_dot}N{sub 4}C{sub 2}H{sub 4} is built up from infinite layers of vertex-sharing ZnO{sub 3}N and HPO{sub 3} groups forming 4-rings and 8-rings. {beta}-ZnHPO{sub 3}{center_dot}N{sub 4}C{sub 2}H{sub 4} has strong one-dimensional character, with the polyhedral building units forming 4-ring ladders. Similarities and differences to related zinc phosphates are discussed. Crystal data: {alpha}-ZnHPO{sub 3}{center_dot}N{sub 4}C{sub 2}H{sub 4}, M{sub r} = 229.44, monoclinic, P2{sub 1}/c, a = 9.7718 (5) {angstrom}, b = 8.2503 (4) {angstrom}, c = 9.2491 (5) {angstrom}, {beta} = 104.146 (1){sup 0}, V = 723.1 (1) {angstrom}{sup 3}, R(F) = 2.33%, wR(F) = 2.52%. {beta}-ZnHPO{sub 3}{center_dot}N{sub 4}C{sub 2}H{sub 4}, M{sub r} = 229.44, monoclinic, C2/c, a = 14.5092 (9) {angstrom}, b = 10.5464 (6) {angstrom}, c = 10.3342 (6) {angstrom}, {beta} = 114.290 (1){sup 0}, V = 1441.4 (3) {angstrom}{sup 3}, R(F) = 3.01%, wR(F) = 3.40%.

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A New Class of Octahedral Molecular Sieve Materials for the Selective Removal and Sequestration of {sup 90}Sr{sup 2+}

Science

Nyman, May D.; Nenoff, Tina M.

The structure of Na{sub 16}Nb{sub 12.8}Ti{sub 3.2}O{sub 44.8}(OH){sub 3.2} {center_dot} 8H{sub 2}O, a member of a new family of Sandia Octahedral Molecular Sieves (SOMS) having a Nb/Na/M{sup IV} (M= Ti, Zr) oxide framework and exchangeable Na and water in open channels, was determined from Synchrotron X-ray data. The SOMS phases are isostructural with variable M{sup IV}:Nb(1:50--1:4) ratios. The SOMS are extremely selective for sorption of divalent cations, particularly Sr{sup 2+}. The ion-exchanged SOMS undergo direct thermal conversion to a perovskite-type phase, indicating this is a promising new method for removal and sequestration of radioactive Sr-90 from mixed nuclear wastes.

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Solvent Influences on the Molecular Aggregation of Magnesium Aryloxides

Polydehron

Zechmann, Cecilia A.; Boyle, Timothy; Rodriguez, Mark A.

Magnesium aryloxides were prepared in a variety of solvents through the reaction of dibutyl magnesium with sterically varied aryl alcohols: 2,6-dimethylphenol (H-DMP), 2,6-diisopropylphenol (H-DIP), and 2,4,6-trichlorophenol (H-TCP). Upon using a sufficiently strong Lewis-basic solvent, the monomeric species Mg(DMP){sub 2}(py){sub 3} (1, py = pyridine), Mg(DIP){sub 2}(THF){sub 3}, (2a, THF = tetrahydrofuran) Mg(TCP){sub 2}(THF){sub 3} (3) were isolated. Each of these complexes possesses a five-coordinate magnesium that adopts a trigonal bipyramidal geometry. In the absence of a Lewis base, the reaction with H-DIP yields a soluble trinuclear complex, [Mg(DIP){sub 2}]{sub 3} (2b). The Mg metal centers in 2b adopt a linear arrangement with a four-coordinate central metal while the outer metal centers are reduced to just three-coordinate. Solution spectroscopic methods suggest that while 2b remains intact, the monomeric species (1, 2a, and 3) are involved in equilibria, which facilitate intermolecular ligand transfer.

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Formation of Chloropyromorphite in a Lead-Contaminated Soil Amended with Hydroxyapatite

Environmental Science and Technology

Zhang, Pengchu

To confirm conversion of soil Pb to pyromorphite [Pb{sub 5}(PO{sub 4}){sub 3}Cl], a Pb contaminated soil collected adjacent to a historical smelter was reacted with hydroxyapatite in slurries of soil and hydroxyapatite separated by a dialysis membrane and incubated. A crystalline precipitate formed on the dialysis membrane in the slurry systems was identified as chloropyromorphite. Soluble species measured in the soil slurry indicated that dissolution of solid-phase soil Pb was the rate-limiting step for pyromorphite formation. Additionally samples reacted with hydroxyapatite were incubated at field-capacity moisture content. The sequential chemical extraction used to identify species in the field-moist soil incubation experiment showed that hydroxyapatite treatment reduced the first four fractions of extractable Pb and correspondingly increased the recalcitrant extraction residue fraction by 35% of total Pb at 0 d incubation and by 45% after 240 d incubation. the increase in the extraction residue fraction in the 240 d incubation as compared to the 0 d incubation implies that the reaction occurs in the soil but the increase in the hydroxyapatite amended 0 d incubated soil as compared to the control soil illustrates the chemical extraction procedure caused changes in the extractability. Thus, the chemical extraction procedure cannot easily be utilized to confirm changes occurring in the soil as a result of incubation. Extended x-ray absorption fine structure (EXAFS) spectroscopy indicated that the 240 d incubated hydroxyapatite treatment caused a change in the average, local molecular bonding environment of soil Pb. Low-temperature EXAFS spectra (chi data and radial structure functions - RSFs) showed a high degree of similarity between the chemical extraction residue and synthetic pyromorphite. Thus, confirming that the change of soil Pb to pyromorphite is possible by simple amendments of hydroxyapatite to soil.

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Fabrication of Diffractive Optical Elements for an Integrated Compact Optical-MEMS Laser Scanner

Journal of Vacuum Science and Technology B

Wendt, Joel R.; Vawter, Gregory A.; Spahn, Olga B.; Sweatt, W.C.; Warren, Mial E.; Reyes, David N.

The authors describe the microfabrication of a multi-level diffractive optical element (DOE) onto a micro-electromechanical system (MEMS) as a key element in an integrated compact optical-MEMS laser scanner. The DOE is a four-level off-axis microlens fabricated onto a movable polysilicon shuttle. The microlens is patterned by electron beam lithography and etched by reactive ion beam etching. The DOE was fabricated on two generations of MEMS components. The first generation design uses a shuttle suspended on springs and displaced by a linear rack. The second generation design uses a shuttle guided by roller bearings and driven by a single reciprocating gear. Both the linear rack and the reciprocating gear are driven by a microengine assembly. The compact design is based on mounting the MEMS module and a vertical cavity surface emitting laser (VCSEL) onto a fused silica substrate that contains the rest of the optical system. The estimated scan range of the system is {+-}4{degree} with a spot size of 0.5 mm.

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Double Barrier Resonant Tunneling Transistor with a Fully Two Dimensional Emitter

Science Magazine

Simmons, Jerry A.; Reno, John L.; Baca, Wes E.; Blount, Mark A.; Hietala, Vincent M.; Jones, Eric D.

A novel planar resonant tunneling transistor is demonstrated. The growth structure is similar to that of a double-barrier resonant tunneling diode (RTD), except for a fully two-dimensional (2D) emitter formed by a quantum well. Current is fed laterally into the emitter, and the 2D--2D resonant tunneling current is controlled by a surface gate. This unique device structure achieves figures-of-merit, i.e. peak current densities and peak voltages, approaching that of state-of-the-art RTDs. Most importantly, sensitive control of the peak current and voltage is achieved by gating of the emitter quantum well subband energy. This quantum tunneling transistor shows exceptional promise for ultra-high speed and multifunctional operation at room temperature.

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Surface Morphology Changes During Pb Deposition on Cu(100): Evidence for Surface Alloyed Cu(100)-c(2x2) Pb

Surface Science

Plass, Richard A.; Kellogg, Gary L.

Using Low Energy Electron Microscopy (LEEM), the authors have followed Cu(100) surface morphology changes during Pb deposition at different temperatures. Surface steps advance and 2-D islands nucleate and grow as deposited Pb first alloys, and then dealloys, on a 125 C Cu(100)surface. From LEEM images, they determine how much Cu is being displaced at each stage and find that the amount of material added to the top layer for a complete Pb/Cu(100) c(4x4) reconstruction (a surface alloy) is consistent with the expected c(4x4) Cu content of 0.5 monolayer. However, as the surface changes to the Pb/Cu(100) c(2x2) overlayer, they find that the displaced material from surface dealloying, 0.22ML, is more than a factor of two lower than expected based on a pure Pb c(2x2) overlayer. Further, they find that in the 70 to 130 C range the amount of Cu remaining in c(2x2) increases with increasing substrate temperature during the deposition, showing that surface Cu is alloyed with Pb in the c(2x2) structure at these temperatures. When holding the sample at 125 C, the transformation from the c(2x2) structure to the higher coverage c(5{radical}2 x{radical}2)R45{degree} overlayer structure displaces more Cu, confirming the c(2x2) surface alloy model. They also find the c(2x2) surface has characteristically square 2-D islands with step edges parallel to the (100) type crystallographic directions, whereas the c(5{radical}2 x{radical}2)R45{degree} structure has line-like features which run parallel to the dislocation double rows of this surface's atomic structure and which expand into 2-D islands upon coarsening.

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Heme Distortions in Sperm-Whale Carbonmonoxy Myoglobin: Correlations between Rotational Strengths and Heme Distortions in MD-Generated Structures

Journal of the American Chemical Society

Shelnutt, John A.

The authors have investigated the effects of heme rotational isomerism in sperm-whale carbonmonoxy myoglobin using computational techniques. Several molecular dynamics simulations have been performed for the two rotational isomers A and B, which are related by a 180{degree} rotation around the {alpha}-{gamma} axis of the heme, of sperm-whale carbonmonoxy myoglobin in water. Both neutron diffraction and NMR structures were used as starting structures. In the absence of an experimental structure, the structure of isomer B was generated by rotating the heme in the structure of isomer A. Distortions of the heme from planarity were characterized by normal coordinate structural decomposition and by the angle of twist of the pyrrole rings from the heme plane. The heme distortions of the neutron diffraction structure were conserved in the MD trajectories, but in the NMR-based trajectories, where the heme distortions are less well defined, they differ from the original heme deformations. The protein matrix induced similar distortions on the heroes in orientations A and B. The results suggest that the binding site prefers a particular macrocycle conformation, and a 180{degree} rotation of the heme does not significantly alter the protein's preference for this conformation. The intrinsic rotational strengths of the two Soret transitions, separated according to their polarization in the heme plane, show strong correlations with the ruf-deformation and the average twist angle of the pyrrole rings. The total rotational strength, which includes contributions from the chromophores in the protein, shows a weaker correlation with heme distortions.

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Magnetoconductance of Independently Tunable Tunnel-Coupled Double Quantum Wires

Physica E

Blount, Mark A.; Simmons, Jerry A.; Lyo, Sungkwun K.; Wendt, Joel R.; Reno, John L.

The authors report on their recent experimental studies of vertically-coupled quantum point contacts subject to in-plane magnetic fields. Using a novel flip-chip technique, mutually aligned split gates on both sides of a sub micron thick double quantum well heterostructure define a closely-coupled pair of ballistic one-dimensional (1D) constrictions. They observe quantized conductance steps due to each quantum well and demonstrate independent control of each ID constriction width. In addition, a novel magnetoconductance feature at {approximately}6 T is observed when a magnetic field is applied perpendicular to both the current and growth directions. This conductance dip is observed only when 1D subbands are populated in both the top and bottom constrictions. This data is consistent with a counting model whereby the number of subbands crossing the Fermi level changes with field due to the formation of an anticrossing in each pair of 1D subbands.

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Love-Wave Biosensors Using Cross-Linked Polymer Waveguides on LiTaO{sub 3} Substrates

Electronics Letters

Bender, Florian; Cernosek, Richard W.

The design and performance of Love-wave sensors using cross-linked poly-(methyl methacrylate) waveguides of thickness of 0.3--3.2 {micro}m on LiTaO{sub 3} substrates are described. It is found that this layer-substrate combination provides sufficient waveguidance, and electrical isolation of the IDTs from the liquid environment to achieve low acoustic loss and distortion. In bio-sensing experiments, mass sensitivity up to 1,420 Hz/(ng/mm{sup 2}) is demonstrated.

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Effect of the Nuclear Hyperfine Field on the 2D Electron Conductivity in the Quantum Hall Regime

JETP Letters

Simmons, Jerry A.; Reno, John L.

The effect of the nuclear hyperfine interaction on the dc conductivity of 2D electrons under quantum Hall effect conditions at filling factor v= 1 is observed for the first time. The local hyperfine field enhanced by dynamic nuclear polarization is monitored via the Overhauser shift of the 2D conduction electron spin resonance in AlGaAs/GaAs multiquantum-well samples. The experimentally observed change in the dc conductivity resulting from dynamic nuclear polarization is in agreement with a thermal activation model incorporating the Zeeman energy change due to the hyperfine interaction. The relaxation decay time of the dc conductivity is, within experimental error, the same as the relaxation time of the nuclear spin polarization determined from the Overhauser shift. These findings unequivocally establish the nuclear spin origins of the observed conductivity change.

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Dynamics of Exchange at Gas-Zeolite Interfaces 1: Pure Component n-Butane and Isobutane

Jornal of Physical Chemistry B

Chandross, Michael E.; Webb, Edmund B.; Grest, Gary S.; Martin, Marcus G.; Thompson, A.P.

The authors present the results of molecular dynamics simulations of n-butane and isobutane in silicalite. They begin with a comparison of the bulk adsorption and diffusion properties for two different parameterizations of the interaction potential between the hydrocarbon species, both of which have been shown to reproduce experimental gas-liquid coexistence curves. They examine diffusion as a function of the loading of the zeolite, as well as the temperature dependence of the diffusion constant at loading and for infinite dilution. They continue with simulations in which interfaces are formed between single component gases and the zeolite. After reaching equilibrium, they examine the dynamics of exchange between the bulk gas and the zeolite. Finally, they calculate the permeability of the zeolite for n-butane and isobutane as a function of pressure. Their simulations are performed for a number of different gas temperatures and pressures, covering a wide range of state points.

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The CO/Pt(111) Puzzle

Journal of Physical Chemistry

Feibelman, Peter J.

Notwithstanding half a dozen theoretical publications, well-converged density-functional calculations, whether based on a local or generalized-gradient exchange-correlation potential, whether all-electron or employing pseudopotentials underestimate CO's preference for low-coordination binding sites on Pt(111) and vicinals to it. For example, they imply that CO should prefer hollow- to atop-site adsorption on Pt(111), in apparent contradiction to a host of low temperature experimental studies.

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Characteristics and Mechanisms in Ion-Conducting Polymer Films as Chemical Sensors

The Electrochemical Society

Hughes, Robert C.; Yelton, W.G.; Pfeifer, Kent B.

Solid Polymer Electrolytes (SPE) are widely used in batteries and fuel cells because of the high ionic conductivity that can be achieved at room temperature. The ions are usually Li or protons, although other ions can be shown to conduct in these polymer films. There has been very little published work on SPE films used as chemical sensors. The authors have found that thin films of polymers like polyethylene oxide (PEO) are very sensitive to low concentrations of volatile organic compounds (VOCs) such as common solvents. Evidence of a new sensing mechanism involving the percolation of ions through narrow channels of amorphous polymer is presented. They present impedance spectroscopy of PEO films in the frequency range 0.0001 Hz to 1 MHz for different concentrations of VOCs and relative humidity. They find that the measurement frequency is important for distinguishing ionic conductivity from the double layer capacitance and the parasitic capacitance.

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Simulating Retention in Gas-Liquid Chromatography: Benzene, Toluene, and Xylene Solutes

International Journal of Thermophysics

Martin, Marcus G.

Accurate predictions of retention times, retention indices, and partition constants are a long sought-after goal for theoretical studies in chromatography. Although advances in computational chemistry have improved the understanding of molecular interactions, little attention has been focused on chromatography, let alone calculations of retention properties. Configurational-bias Monte Carlo simulations in the isobaric-isothermal Gibbs ensemble were used to investigate the partitioning of benzene, toluene, and the three xylene isomers between a squalane liquid phase and a helium vapor phase. The united-atom representation of the TraPPE (Transferable Potentials for Phase Equilibria) force field was used for all solutes and squalane. The Gibbs free energies of transfer and Kovats retention indices of the solutes were calculated directly from the partition constants (which were averaged over several independent simulations). While the calculated Kovats indices of benzene and toluene at T = 403 K are significantly higher than their experimental counterparts, much better agreement is found for the xylene isomers at T = 365 K.

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Simple Simulations of DNA Condensation

Biophysical Journal

Stevens, Mark J.

Molecular dynamics simulations of a simple, bead-spring model of semiflexible polyelectrolytes such as DNA are performed. All charges are explicitly treated. Starting from extended, noncondensed conformations, condensed structures form in the simulations with tetravalent or trivalent counterions. No condensates form or are stable for divalent counterions. The mechanism by which condensates form is described. Briefly, condensation occurs because electrostatic interactions dominate entropy, and the favored Coulombic structure is a charge ordered state. Condensation is a generic phenomena and occurs for a variety of polyelectrolyte parameters. Toroids and rods are the condensate structures. Toroids form preferentially when the molecular stiffness is sufficiently strong.

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Dynamics of a Z Pinch X Ray Source for Heating ICF Relevant Hohlraums to 120-160eV

Physics of Plasmas

Sanford, Thomas W.L.; Olson, Richard E.; Mock, Raymond; Chandler, Gordon A.; Leeper, Ramon J.; Nash, Thomas J.; Ruggles, Larry; Simpson, Walter W.; Struve, Kenneth

A z-pinch radiation source has been developed that generates 60 {+-} 20 KJ of x-rays with a peak power of 13 {+-} 4 TW through a 4-mm diameter axial aperture on the Z facility. The source has heated NIF (National Ignition Facility)-scale (6-mm diameter by 7-mm high) hohlraums to 122 {+-} 6 eV and reduced-scale (4-mm diameter by 4-mm high) hohlraums to 155 {+-} 8 eV -- providing environments suitable for indirect-drive ICF (Inertial Confinement Fusion) studies. Eulerian-RMHC (radiation-hydrodynamics code) simulations that take into account the development of the Rayleigh-Taylor instability in the r-z plane provide integrated calculations of the implosion, x-ray generation, and hohlraum heating, as well as estimates of wall motion and plasma fill within the hohlraums. Lagrangian-RMHC simulations suggest that the addition of a 6 mg/cm{sup 3} CH{sub 2} fill in the reduced-scale hohlraum decreases hohlraum inner-wall velocity by {approximately}40% with only a 3--5% decrease in peak temperature, in agreement with measurements.

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Results 90901–90950 of 99,299
Results 90901–90950 of 99,299