Development of Substrate for RABiTS-based HTS Conductors (open access)

Development of Substrate for RABiTS-based HTS Conductors

During its fifteen years of life, this CRADA has evolved in both scope and purpose. Early efforts to develop high performance bismuth-based powder-in-tube first generation high temperature superconductors (HTS) have shifted toward efforts to understand and develop technologies required to fabricate second generation HTS coated conductors. Since the two original longstanding principal investigators from UT-Battelle and Oxford Superconducting Technology (OST) are not presently employed by their respective organizations, this final report shall focus primarily on results of the more recent past involving research and development of the deformation and annealing processes required to fabricate metallic substrates for RABiTS-based second generation coated conductors. The specific objectives of this recent work involve the development of OST Ni/3%W tape for HTS coated conductors and include: (a) to improve uniformity of cube texture through control of deformation and annealing parameters, (b) to minimize delamination and other buffer deposition problems through understanding and control of key parameters related to the metal substrate, (c) to ensure that the textured metal substrate allows well textured buffers with no delamination, and (d) to prepared a final report.
Date: June 5, 2009
Creator: unknown
Object Type: Report
System: The UNT Digital Library
Tracking the Sun II: The Installed Cost of Photovoltaics in the U.S. from 1998-2008 (open access)

Tracking the Sun II: The Installed Cost of Photovoltaics in the U.S. from 1998-2008

Installations of solar photovoltaic (PV) systems have been growing at a rapid pace in recent years. In 2008, 5,948 MW of PV was installed globally, up from 2,826 MW in 2007, and was dominated by grid-connected applications. The United States was the world's third largest PV market in terms of annual capacity additions in 2008, behind Spain and Germany; 335 MW of PV was added in the U.S. in 2008, 293 MW of which came in the form of grid-connected installations. Despite the significant year-on-year growth, however, the share of global and U.S. electricity supply met with PV remains small, and annual PV additions are currently modest in the context of the overall electric system. The market for PV in the U.S. is driven by national, state, and local government incentives, including up-front cash rebates, production-based incentives, requirements that electricity suppliers purchase a certain amount of solar energy, and Federal and state tax benefits. These programs are, in part, motivated by the popular appeal of solar energy, and by the positive attributes of PV - modest environmental impacts, avoidance of fuel price risks, coincidence with peak electrical demand, and the location of PV at the point of use. Given the …
Date: October 5, 2009
Creator: Barbose, Galen L.; Wiser, Ryan; Peterman, Carla & Darghouth, Naim
Object Type: Report
System: The UNT Digital Library
Nonlinear motion of coupled magnetic vortices in ferromagnetic/non-magnetic/ferromagnetic trilayer (open access)

Nonlinear motion of coupled magnetic vortices in ferromagnetic/non-magnetic/ferromagnetic trilayer

We have investigated a coupled motion of two vortex cores in ferromagnetic/nonmagnetic/ferromagnetic trilayer cynliders by means of micromagnetic simulation. Dynamic motion of two vortex with parallel and antiparallel relative chiralities of curling spins around the vortex cores have been examined after excitation by 1-ns pulsed external field. With systematic variation in non-magnetic spacer layer thickness from 0 to 20 nm, the coupling between two cores becomes significant as the spacer becomes thinner. Significant coupling leads to a nonlinear chaotic coupled motion of two vortex cores for the parallel chiralities and a faster coupled gyrotropic oscillation for the antiparallel chiralities.
Date: July 5, 2009
Creator: Jun, Su-Hyeong; Shim, Je-Ho; Oh, Suhk-Kun; Yu, Seong-Cho; Kim, Dong-Hyun; Mesler, Brooke et al.
Object Type: Article
System: The UNT Digital Library
Mechanisms of High Temperature/Low Stress Creep of Ni-Based Superalloy Single Crystals (open access)

Mechanisms of High Temperature/Low Stress Creep of Ni-Based Superalloy Single Crystals

Cast nickel-based superalloys are used for blades in land-based, energy conversion and powerplant applications, as well as in aircraft gas turbines operating at temperatures up to 1100 C, where creep is one of the life-limiting factors. Creep of superalloy single crystals has been extensively studied over the last several decades. Surprisingly, only recently has work focused specifically on the dislocation mechanisms that govern high temperature and low stress creep. Nevertheless, the perpetual goal of better engine efficiency demands that the creep mechanisms operative in this regime be fully understood in order to develop alloys and microstructures with improved high temperature capability. At present, the micro-mechanisms controlling creep before and after rafting (the microstructure evolution typical of high temperature creep) has occurred have yet to be identified and modeled, particularly for [001] oriented single crystals. This crystal orientation is most interesting technologically since it exhibits the highest creep strength. The major goal of the program entitled ''Mechanisms of High Temperature/Low Stress Creep of Ni-Based Superalloy Single Crystals'' (DOE Grant DE-FG02-04ER46137) has been to elucidate these creep mechanisms in cast nickel-based superalloys. We have utilized a combination of detailed microstructure and dislocation substructure analysis combined with the development of a novel phase-field …
Date: March 5, 2009
Creator: Mills, Michael J.
Object Type: Report
System: The UNT Digital Library
2008 Nevada Test Site Annual Illness and Injury Surveillance Report (open access)

2008 Nevada Test Site Annual Illness and Injury Surveillance Report

The U.S. Department of Energy’s (DOE) commitment to assuring the health and safety of its workers includes the conduct of epidemiologic surveillance activities that provide an early warning system for health problems among workers. The Illness and Injury Surveillance Program monitors illnesses and health conditions that result in an absence of workdays, occupational injuries and illnesses, and disabilities and deaths among current workers.
Date: October 5, 2009
Creator: United States. Department of Energy. Office of Health, Safety, and Security.
Object Type: Report
System: The UNT Digital Library
Complexation of Gluconate with Uranium(VI) in Acidic Solutions: Thermodynamic Study with Structural Analysis (open access)

Complexation of Gluconate with Uranium(VI) in Acidic Solutions: Thermodynamic Study with Structural Analysis

Within the pC{sub H} range of 2.5 to 4.2, gluconate forms three uranyl complexes UO{sub 2}(GH{sub 4}){sup +}, UO{sub 2}(GH{sub 3})(aq), and UO{sub 2}(GH{sub 3})(GH{sub 4}){sup -}, through the following reactions: (1) UO{sub 2}{sup 2+} + GH{sub 4}{sup -} = UO{sub 2}(GH{sub 4}){sup +}, (2) UO{sub 2}{sup 2+} + GH{sub 4}{sup -} = UO{sub 2}(GH{sub 3})(aq) + H{sup +}, and (3) UO{sub 2}{sup 2+} + 2GH{sub 4}{sup -} = UO{sub 2}(GH{sub 3})(GH{sub 4}){sup -} + H{sup +}. Complexes were inferred from potentiometric, calorimetric, NMR, and EXAFS studies. Correspondingly, the stability constants and enthalpies were determined to be log {Beta}{sub 1} = 2.2 {+-} 0.3 and {Delta}H{sub 1} = 7.5 {+-} 1.3 kJ mol{sup -1} for reaction (1), log {Beta}{sub 2} = -(0.38 {+-} 0.05) and {Delta}H{sub 2} = 15.4 {+-} 0.3 kJ mol{sup -1} for reaction (2), and log {Beta}{sub 3} = 1.3 {+-} 0.2 and {Delta}H{sub 3} = 14.6 {+-} 0.3 kJ mol{sup -1} for reaction (3), at I = 1.0 M NaClO{sub 4} and t = 25 C. The UO{sub 2}(GH{sub 4}){sup +} complex forms through the bidentate carboxylate binding to U(VI). In the UO{sub 2}(GH{sub 3})(aq) complex, hydroxyl-deprotonated gluconate (GH{sub 3}{sup 2-}) coordinates to U(VI) through the …
Date: January 5, 2009
Creator: Zhang, Zhicheng; Helms, G.; Clark, S. B.; Tian, Guoxin; Zanonato, PierLuigi & Rao, Linfeng
Object Type: Article
System: The UNT Digital Library
FINAL REPORT: Coupling Sorption to Soil Weathering During Reactive Transport: Impacts of Mineral Transformation and Sorbent Aging on Contaminant Speciation and Mobility (open access)

FINAL REPORT: Coupling Sorption to Soil Weathering During Reactive Transport: Impacts of Mineral Transformation and Sorbent Aging on Contaminant Speciation and Mobility

This project aimed for a predictive-mechanistic understanding of the coupling between mineral weathering and contaminant (Cs, Sr, I) transport/fate in caustic waste-impacted sediments. Based on our prior studies of model clay mineral systems, we postulated that contaminant uptake to Hanford sediments would reflect concurrent adsorption and co-precipitation effects. Our specific objectives were: (1) to assess the molecular-scale mechanisms responsible for time-dependent sequestration of contaminants (Cs, Sr and I) during penetration of waste-induced weathering fronts; (2) to determine the rate and extent of contaminant release from the sorbed state; (3) to develop a reactive transport model based on molecular mechanisms and macroscopic flow experiments [(1) and (2)] that simulates adsorption, aging, and desorption dynamics. Progress toward achieving each of these objectives is discussed in this Final Report.
Date: October 5, 2009
Creator: Mueller, Karl T; Chorover, John C; ODay, Peggy A; Um, Wooyong & Steefel, Carl I
Object Type: Report
System: The UNT Digital Library
Soft inertial microfluidics for high throughput separation of bacteria from human blood cells (open access)

Soft inertial microfluidics for high throughput separation of bacteria from human blood cells

We developed a new approach to separate bacteria from human blood cells based on soft inertial force induced migration with flow defined curved and focused sample flow inside a microfluidic device. This approach relies on a combination of an asymmetrical sheath flow and proper channel geometry to generate a soft inertial force on the sample fluid in the curved and focused sample flow segment to deflect larger particles away while the smaller ones are kept on or near the original flow streamline. The curved and focused sample flow and inertial effect were visualized and verified using a fluorescent dye primed in the device. First the particle behavior was studied in detail using 9.9 and 1.0 {micro}m particles with a polymer-based prototype. The prototype device is compact with an active size of 3 mm{sup 2}. The soft inertial effect and deflection distance were proportional to the fluid Reynolds number (Re) and particle Reynolds number (Re{sub p}), respectively. We successfully demonstrated separation of bacteria (Escherichia coli) from human red blood cells at high cell concentrations (above 10{sup 8}/mL), using a sample flow rate of up to 18 {micro}L/min. This resulted in at least a 300-fold enrichment of bacteria at a wide range …
Date: January 5, 2009
Creator: Wu, Zhigang; Willing, Ben; Bjerketorp, Joakim; Jansson, Janet K. & Hjort, Klas
Object Type: Article
System: The UNT Digital Library
INCONEL 690 CORROSION IN WTP (WASTE TREATMENT PLANT) HLW (HIGH LEVEL WASTE) GLASS MELTS RICH IN ALUMINUM & BISMUTH & CHROMIUM OR ALUMINUM/SODIUM (open access)

INCONEL 690 CORROSION IN WTP (WASTE TREATMENT PLANT) HLW (HIGH LEVEL WASTE) GLASS MELTS RICH IN ALUMINUM & BISMUTH & CHROMIUM OR ALUMINUM/SODIUM

Metal corrosion tests were conducted with four high waste loading non-Fe-limited HLW glass compositions. The results at 1150 C (the WTP nominal melter operating temperature) show corrosion performance for all four glasses that is comparable to that of other typical borosilicate waste glasses, including HLW glass compositions that have been developed for iron-limited WTP streams. Of the four glasses tested, the Bi-limited composition shows the greatest extent of corrosion, which may be related to its higher phosphorus content. Tests at higher suggest that a moderate elevation of the melter operating temperature (up to 1200 C) should not result in any significant increase in Inconel corrosion. However, corrosion rates did increase significantly at yet higher temperatures (1230 C). Very little difference was observed with and without the presence of an electric current density of 6 A/inch{sup 2}, which is the typical upper design limit for Inconel electrodes. The data show a roughly linear relationship between the thickness of the oxide scale on the coupon and the Cr-depletion depth, which is consistent with the chromium depletion providing the material source for scale growth. Analysis of the time dependence of the Cr depletion profiles measured at 1200 C suggests that diffusion of Cr …
Date: November 5, 2009
Creator: AA, KRUGER; Z, FENG; H, GAN & IL, PEGG
Object Type: Report
System: The UNT Digital Library
ADVANCES IN IMPEDANCE THEORY (open access)

ADVANCES IN IMPEDANCE THEORY

We review recent progress in the following areas of the impedance theory: calculation of impedance of tapers and small angle collimators; optical approximation and parabolic equation for the high-frequency impedance; impedance due to resistive inserts in a perfectly conducting pipe.
Date: June 5, 2009
Creator: Stupakov, G.
Object Type: Article
System: The UNT Digital Library
Funnel cone for focusing intense ion beams on a target (open access)

Funnel cone for focusing intense ion beams on a target

We describe a funnel cone for concentrating an ion beam on a target. The cone utilizes the reflection characteristic of ion beams on solid walls to focus the incident beam andincrease beam intensity on target. The cone has been modeled with the TRIM code. A prototype has been tested and installed for use in the 350-keV K+ NDCX target chamber.
Date: October 5, 2009
Creator: Bieniosek, F.M.; Henestroza, E. & Ni, P.
Object Type: Article
System: The UNT Digital Library
Characterizing the Vertical Distribution of Aerosols Over the ARM SGP Site (open access)

Characterizing the Vertical Distribution of Aerosols Over the ARM SGP Site

This project focused on: 1) evaluating the performance of the DOE ARM SGP Raman lidar system in measuring profiles of water vapor and aerosols, and 2) the use of the Raman lidar measurements of aerosol and water vapor profiles for assessing the vertical distribution of aerosols and water vapor simulated by global transport models and examining diurnal variability of aerosols and water vapor. The highest aerosol extinction was generally observed close to the surface during the nighttime just prior to sunrise. The high values of aerosol extinction are most likely associated with increased scattering by hygroscopic aerosols, since the corresponding average relative humidity values were above 70%. After sunrise, relative humidity and aerosol extinction below 500 m decreased with the growth in the daytime convective boundary layer. The largest aerosol extinction for altitudes above 1 km occurred during the early afternoon most likely as a result of the increase in relative humidity. The water vapor mixing ratio profiles generally showed smaller variations with altitude between day and night. We also compared simultaneous measurements of relative humidity, aerosol extinction, and aerosol optical thickness derived from the ARM SGP Raman lidar and in situ instruments on board a small aircraft flown routinely …
Date: May 5, 2009
Creator: Richard Ferrare, Connor Flynn, David Turner
Object Type: Text
System: The UNT Digital Library
Collisional and Radiative Effects in Transient sub-Doppler Hole Burning: Double Resonance Measurements in CN (open access)

Collisional and Radiative Effects in Transient sub-Doppler Hole Burning: Double Resonance Measurements in CN

We report transient hole-burning and saturation recovery measurements in the CN radical with MHz frequency resolution and 20 ns time resolution. Narrow velocity groups of individual hyperfine levels of selected rotational states in CN (X{sup 2} {Sigma}{sup +}) are depleted and excited (A{sup 2}{pi}{sub i}) with a saturation laser and probed by a counterpropagating, frequency modulated probe beam. Recent work in our lab has used this method to measure and characterize the hyperfine splittings for a set of rotational, fine structure, and parity components of CN (A{sup 2}{pi}{sub i}, v=1). Extending this work, we report time and frequency dependence of the saturation signals following abrupt switching of the CW saturation beam on and off with an electro-optic amplitude modulator. Recovery of the unsaturated absorption following the turnoff of the saturation beam follows pressure-dependent kinetics, driven by collisions with the undissociated NCCN precursor with a rate coefficient of 2 x 10{sup -9} cm{sup 3} s{sup -1} molec{sup -1}. Similar recovery kinetics are observed for two-level saturation resonances, where the signal observed is a combination of X- and A-state kinetics, as well as for three-level crossover resonances, which can be chosen to probe selectively the holefilling in the X state or the …
Date: July 5, 2009
Creator: Hause,M.L.; Hall,G. & Sears, T.J.
Object Type: Article
System: The UNT Digital Library
DE-FG02-96ER20226 FinalTechnicalReport (open access)

DE-FG02-96ER20226 FinalTechnicalReport

In the future, environmental concerns will mandate that manufacturing processes shift towards the use of renewable resources and the minimization of wastes, especially hazardous wastes. One-carbon compounds are of interest as feedstocks for synthesis of chemicals and materials, because they represent a relatively inexpensive, abundant and renewable resource. In addition, the environmentally-benign characteristics of microbial processes make them of interest as part of a long-term waste-minimization strategy for industry. The concept that methylotrophic bacteria could serve as non-polluting multistage catalysts to generate chemicals and materials using C1 compounds as feedstocks is a highly attractive one. In order to develop production strains of methylotrophs, it is necessary to understand and manipulate central methylotrophic pathways. One of the most important of these is the methanol oxidation, or Mox system. In this project, we are studying the promoters and transcriptional regulation of this 25-gene system in Methylobacterium extorquens AM1, a facultative methanol-utilizer. We have addressed the significance of a hexanucleotide sequence upstream of all mox promoters and have shown that it is required for activity of these promoters using both deletion and mutational analyses. In addition, we have identified a putative hairpin structure in the RNA leader region of the mxa promoter that …
Date: September 5, 2009
Creator: Lidstrom, M E
Object Type: Report
System: The UNT Digital Library
Nuclear Resonance Fluorescence for Materials Assay (open access)

Nuclear Resonance Fluorescence for Materials Assay

This paper discusses the use of nuclear resonance fluorescence (NRF) techniques for the isotopic and quantitative assaying of radioactive material. Potential applications include age-dating of an unknown radioactive source, pre- and post-detonation nuclear forensics, and safeguards for nuclear fuel cycles Examples of age-dating a strong radioactive source and assaying a spent fuel pin are discussed. The modeling work has ben performed with the Monte Carlo radiation transport computer code MCNPX, and the capability to simulate NRF has bee added to the code. Discussed are the limitations in MCNPX's photon transport physics for accurately describing photon scattering processes that are important contributions to the background and impact the applicability of the NRF assay technique.
Date: June 5, 2009
Creator: Quiter, Brian; Ludewigt, Bernhard; Mozin, Vladimir & Prussin, Stanley
Object Type: Article
System: The UNT Digital Library
Goddard rattler-jamming mechanism for quantifying pressure dependence of elastic moduli of grain packs (open access)

Goddard rattler-jamming mechanism for quantifying pressure dependence of elastic moduli of grain packs

An analysis is presented to show how it is possible for unconsolidated granular packings to obey overall non-Hertzian pressure dependence due to the imperfect and random spatial arrangements of the grains in these packs. With imperfect arrangement, some gaps that remain between grains can be closed by strains applied to the grain packing. As these gaps are closed, former rattler grains become jammed and new stress-bearing contacts are created that increase the elastic stiffness of the packing. By allowing for such a mechanism, detailed analytical expressions are obtained for increases in bulk modulus of a random packing of grains with increasing stress and strain. Only isotropic stress and strain are considered in this analysis. The model is shown to give a favorable fit to laboratory data on variations in bulk modulus due to variations in applied pressure for bead packs.
Date: January 5, 2009
Creator: Pride, Steven R. & Berryman, James G.
Object Type: Article
System: The UNT Digital Library

Deployment Partnerships (Presentation)

This presentation, Deployment Partnerships, was given by Mike Pacheco at the Industry Growth Forum in Golden, Colorado, November 5, 2009.
Date: November 5, 2009
Creator: Pacheco, M.
Object Type: Presentation
System: The UNT Digital Library
The KamLAND Full-Volume Calibration System (open access)

The KamLAND Full-Volume Calibration System

We have successfully built and operated a source deployment system for the KamLAND detector. This system was used to position radioactive sources throughout the delicate 1-kton liquid scintillator volume, while meeting stringent material cleanliness, material compatibility, and safety requirements. The calibration data obtained with this device were used to fully characterize detector position and energy reconstruction biases. As a result, the uncertainty in the size of the detector fiducial volume was reduced by a factor of two. Prior to calibration with this system, the fiducial volume was the largest source of systematic uncertainty in measuring the number of antineutrinos detected by KamLAND. This paper describes the design, operation and performance of this unique calibration system.
Date: March 5, 2009
Creator: Collaboration, KamLAND; Berger, B. E.; Busenitz, J.; Classen, T.; Decowski, M. P.; Dwyer, D. A. et al.
Object Type: Article
System: The UNT Digital Library
Design and Construction of a Gamma Reaction History Diagnostic for the National Ignition Facility (open access)

Design and Construction of a Gamma Reaction History Diagnostic for the National Ignition Facility

Gas Cherenkov detectors have been used to convert fusion gammas into photons to achieve gamma reaction history (GRH) measurements. These gas detectors include a converter, pressurized gas volume, relay optics, and a photon detector. A novel design for the National Ignition Facility (NIF) using 90º Off-Axis Parabolic mirrors efficiently collects signal from fusion gammas with 8-ps time dispersion.1 Fusion gammas are converted to Compton electrons, which generate broadband Cherenkov light (our response is from 250 to 700 nm) in a pressurized gas cell. This light is relayed into a high-speed detector using three parabolic mirrors. The detector optics collect light from a 125-mm-diameter by 600-mm-long interchangeable gas (CO2 or SF6) volume. Because light is collected from source locations throughout the gas volume, the detector is positioned at the stop position rather than at an image position. The stop diameter and its position are independent of the light-generation locations along the gas cell. This design incorporates a fixed time delay that allows the detector to recover from prompt radiation. Optical ray tracings demonstrate how light can be collected from different angled trajectories of the Compton electrons as they traverse the gas volume. A Monte Carlo model of the conversion process from …
Date: June 5, 2009
Creator: R.M. Malone, B.C. Cox, B.C. Frogget, M.I. Kaufman, T.W. Tunnell; H.W. Herrmann, S.C. Evans, J.M. Mack, C.S. Young & Stoeffl, W.
Object Type: Article
System: The UNT Digital Library
Nature Collections: Energy - Supplement and Websit Focussing on Scientific and Social Aspects of Energy Research (open access)

Nature Collections: Energy - Supplement and Websit Focussing on Scientific and Social Aspects of Energy Research

Journal article submitted as a final report - publication date August 2007
Date: August 5, 2009
Creator: Nature Publishing Group
Object Type: Report
System: The UNT Digital Library

Striving for a Standard Protocol for Preconditioning or Stabilization of Polycrystalline Thin Film Photovoltaic Modules

Stabilization/preconditioning promise stable performance. CV-derived depletion width changes & hysteresis appear linked to stability; dark exposure in forward bias emulates light exposure at 1-sun.
Date: August 5, 2009
Creator: del Cueto, J. A.; Deline, C. A.; Albin, D. S.; Rummel, S. R. & Anderberg, A.
Object Type: Presentation
System: The UNT Digital Library
DEVELOPMENT OF REMOTE HANFORD CONNECTOR GASKET REPLACEMENT TOOLING FOR DWPF (open access)

DEVELOPMENT OF REMOTE HANFORD CONNECTOR GASKET REPLACEMENT TOOLING FOR DWPF

The Defense Waste Processing Facility (DWPF) requested the Savannah River National Laboratory (SRNL) to develop tooling and equipment to remotely replace gaskets in mechanical Hanford connectors to reduce personnel radiation exposure as compared to the current hands-on method. It is also expected that radiation levels will continually increase with future waste streams. The equipment is operated in the Remote Equipment Decontamination Cell (REDC), which is equipped with compressed air, two master-slave manipulators (MSM's) and an electro-mechanical manipulator (EMM) arm for operation of the remote tools. The REDC does not provide access to electrical power, so the equipment must be manually or pneumatically operated. The MSM's have a load limit at full extension of ten pounds, which limited the weight of the installation tool. In order to remotely replace Hanford connector gaskets several operations must be performed remotely, these include: removal of the spent gasket and retaining ring (retaining ring is also called snap ring), loading the new snap ring and gasket into the installation tool and installation of the new gasket into the Hanford connector. SRNL developed and tested tools that successfully perform all of the necessary tasks. Removal of snap rings from horizontal and vertical connectors is performed by …
Date: May 5, 2009
Creator: Krementz, D. & Coughlin, Jeffrey
Object Type: Report
System: The UNT Digital Library
Glass Property Data and Models for Estimating High-Level Waste Glass Volume (open access)

Glass Property Data and Models for Estimating High-Level Waste Glass Volume

This report describes recent efforts to develop glass property models that can be used to help estimate the volume of high-level waste (HLW) glass that will result from vitrification of Hanford tank waste. The compositions of acceptable and processable HLW glasses need to be optimized to minimize the waste-form volume and, hence, to save cost. A database of properties and associated compositions for simulated waste glasses was collected for developing property-composition models. This database, although not comprehensive, represents a large fraction of data on waste-glass compositions and properties that were available at the time of this report. Glass property-composition models were fit to subsets of the database for several key glass properties. These models apply to a significantly broader composition space than those previously publised. These models should be considered for interim use in calculating properties of Hanford waste glasses.
Date: October 5, 2009
Creator: Vienna, John D.; Fluegel, Alexander; Kim, Dong-Sang & Hrma, Pavel R.
Object Type: Report
System: The UNT Digital Library
A DFT and TDDFT Study of Alkylated Trimethylene-Bridged Bis(p-Phenylenediamines) (open access)

A DFT and TDDFT Study of Alkylated Trimethylene-Bridged Bis(p-Phenylenediamines)

The conclusions are: (1) LDA predicts fairly well the structures of {pi}-dimers. This has been reported before. Here we show that even the small difference between conformers can be described by LDA. Electron densities suggest a stronger bond is formed in LDA than B3LYP. (2) Though its good performance is possibly due to error cancelations, LDA may be used as a practical tool for large {pi}-dimer systems. (3) TDDFT once again does a good job for the optical transitions. The near-IR band shows a weak dependence on the functional, but a stronger one on the interplanar distance.
Date: July 5, 2009
Creator: Wu, Q.; Jalilov, A. & Nelson, S.
Object Type: Article
System: The UNT Digital Library