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The Influence of the Linker Geometry in Bis(3-hydroxy-N-methyl-pyridin-2-one) Ligands on Solution-Phase Uranyl Affinity

Description: Seven water-soluble, tetradentate bis(3-hydroxy-N-methyl-pyridin-2-one) (bis-Me-3,2-HOPO) ligands were synthesized that vary only in linker geometry and rigidity. Solution phase thermodynamic measurements were conducted between pH 1.6 and pH 9.0 to determine the effects of these variations on proton and uranyl cation affinity. Proton affinity decreases by introduction of the solubilizing triethylene glycol group as compared to un-substituted reference ligands. Uranyl affinity was found to follow no discernable trends with incremental geometric modification. The butyl-linked 4Li-Me-3,2-HOPO ligand exhibited the highest uranyl affinity, consistent with prior in vivo decorporation results. Of the rigidly-linked ligands, the o-phenylene linker imparted the best uranyl affinity to the bis-Me-3,2-HOPO ligand platform.
Date: August 12, 2010
Creator: Szigethy, Geza & Raymond, Kenneth
Partner: UNT Libraries Government Documents Department

Angular dependence of dissociative electron attachment topolyatomic molecules: application to the 2B1 metastable state of the H2Oand H2S anions

Description: The angular dependence of dissociative electron attachment (DEA) to polyatomic targets is formulated in the local complex potential model, under the assumption that the axial recoil approximation describes the dissociation dynamics. An additional approximation, which is found to be valid in the case of H2O but not in the case of H2S, makes it possible to describe the angular dependence of DEA solely from an analysis of the fixed-nuclei entrance amplitude, without carrying out nuclear dynamics calculations. For H2S, the final-vibrational-state-specific angular dependence of DEA is obtained by incorporating the variation of the angular dependence of the entrance amplitude with nuclear geometry into the nuclear dynamics. Scattering calculations using the complex Kohn method and, for H2S, full quantum calculations of the nuclear dynamics using the Multi-Configuration Time-Dependent Hartree method, are performed.
Date: January 12, 2006
Creator: Haxton, Daniel J.; McCurdy, C. William & Rescigno, Thomas N.
Partner: UNT Libraries Government Documents Department

Surprising Coordination Geometry Differences in Ce(IV)- and Pu(IV)-Maltol Complexes

Description: As part of a study to characterize the detailed coordination behavior of Pu(IV), single crystal X-ray diffraction structures have been determined for Pu(IV) and Ce(IV) complexes with the naturally-occurring ligand maltol (3-hydroxy-2-methyl-pyran-4-one) and its derivative bromomaltol (5-bromo-3-hydroxy-2-methyl-pyran-4-one). Although Ce(IV) is generally accepted as a structural analog for Pu(IV), and the maltol complexes of these two metals are isostructural, the corresponding bromomaltol complexes are strikingly different with respect to ligand orientation about the metal ion: All complexes exhibit trigonal dodecahedral coordination geometry but the Ce(IV)-bromomaltol complex displays an uncommon ligand arrangement not mirrored in the Pu(IV) complex, although the two metal species are generally accepted to be structural analogs.
Date: February 12, 2008
Creator: Laboratory, Lawrence Berkeley National; Raymond, Kenneth; Szigethy, Geza; Xu, Jide; Gorden, Anne E.V.; Teat, Simon J. et al.
Partner: UNT Libraries Government Documents Department

Non-Proliferative, Thorium-Based, Core and Fuel Cycle for Pressurized Water Reactors

Description: Two of the major barriers to the expansion of worldwide adoption of nuclear power are related to proliferation potential of the nuclear fuel cycle and issues associated with the final disposal of spent fuel. The Radkowsky Thorium Fuel (RTF) concept proposed by Professor A. Radkowsky offers a partial solution to these problems. The main idea of the concept is the utilization of the seed-blanket unit (SBU) fuel assembly geometry which is a direct replacement for a 'conventional' assembly in either a Russian pressurized water reactor (VVER-1000) or a Western pressurized water reactor (PWR). The seed-blanket fuel assembly consists of a fissile (U) zone, known as seed, and a fertile (Th) zone known as blanket. The separation of fissile and fertile allows separate fuel management schemes for the thorium part of the fuel (a subcritical 'blanket') and the 'driving' part of the core (a supercritical 'seed'). The design objective for the blanket is an efficient generation and in-situ fissioning of the U233 isotope, while the design objective for the seed is to supply neutrons to the blanket in a most economic way, i.e. with minimal investment of natural uranium. The introduction of thorium as a fertile component in the nuclear fuel cycle significantly reduces the quantity of plutonium production and modifies its isotopic composition, reducing the overall proliferation potential of the fuel cycle. Thorium based spent fuel also contains fewer higher actinides, hence reducing the long-term radioactivity of the spent fuel. The analyses show that the RTF core can satisfy the requirements of fuel cycle length, and the safety margins of conventional pressurized water reactors. The coefficients of reactivity are comparable to currently operating VVER's/PWR's. The major feature of the RTF cycle is related to the total amount of spent fuel discharged for each cycle from the reactor core. The fuel ...
Date: July 12, 2009
Creator: M., Todosow; M., Todosow & Raitses, G. (BNL) Galperin, A. (Ben Gurion University)
Partner: UNT Libraries Government Documents Department

Program Pu Futures 2006

Description: The coordination chemistry of plutonium remains relatively unexplored. Thus, the fundamental coordination chemistry of plutonium is being studied using simple multi-dentate ligands with the intention that the information gleaned from these studies may be used in the future to develop plutonium-specific sequestering agents. Towards this goal, hard Lewis-base donors are used as model ligands. Maltol, an inexpensive natural product used in the commercial food industry, is an ideal ligand because it is an all-oxygen bidentate donor, has a rigid structure, and is of small enough size to impose little steric strain, allowing the coordination preferences of plutonium to be the deciding geometric factor. Additionally, maltol is the synthetic precursor of 3,4-HOPO, a siderophore-inspired bidentate moiety tested by us previously as a possible sequestering agent for plutonium under acidic conditions. As comparisons to the plutonium structure, Ce(IV) complexes of the same and related ligands were examined as well. Cerium(IV) complexes serve as good models for plutonium(IV) structures because Ce(IV) has the same ionic radius as Pu(IV) (0.94 {angstrom}). Plutonium(IV) maltol crystals were grown out of a methanol/water solution by slow evaporation to afford red crystals that were evaluated at the Advanced Light Source at Lawrence Berkeley National Laboratory using single crystal X-ray diffraction. Cerium(IV) complexes with maltol and bromomaltol were crystallized via slow evaporation of the mother liquor to afford tetragonal, black crystals. All three complexes crystallize in space group I4{sub 1}/a. The Ce(IV) complex is isostructural with the Pu(IV) complex, in which donating oxygens adopt a trigonal dodecahedral geometry around the metal with the maltol rings parallel to the crystallographic S{sub 4} axis and lying in a non-crystallographic mirror plane of D{sub 2d} molecular symmetry (Fig 1). The metal-oxygen bonds in both maltol complexes are equal to within 0.04 {angstrom} for each oxygen type. In contrast to the maltol structures, ...
Date: June 12, 2006
Creator: Fluss, M
Partner: UNT Libraries Government Documents Department

First Results with the Prototype Detectors of the Si/W ECAL

Description: Measurements on the prototype silicon sensors for use with an electromagnetic calorimeter with tungsten absorber are reported. The prototype sensors are based on a hexagonal geometry that optimally utilizes the space available on 6 inch silicon wafers. The sensors are segmented into approximately 750 5mm hexagonal pixels, which are connected to a bump-bonding array located at the center of the sensors. We report on those properties of the sensors that are important for linear collider applications including depletion voltage, stray capacitance and series resistance.
Date: July 12, 2005
Creator: Strom, D; Frey, R.; U., /Oregon; Breidenbach, M.; Deng, J.; Freytag, D. et al.
Partner: UNT Libraries Government Documents Department

Magnetic Field Line Tracing Calculations for Conceptual PFC Design in the National Compact Stellarator Experiment

Description: The National Compact Stellarator Experiment (NCSX) is a three-field period compact stellarator presently in the construction phase at Princeton, NJ. The design parameters of the device are major radius R=1.4m, average minor radius <a> = 0.32m, 1.2 {le} toroidal field (B{sub t}) {le} 1.7 T, and auxiliary input power up to 12 MW with neutral beams and radio-frequency heating. The NCSX average aspect ratio <R/a> of 4.4 lies well below present stellarator experiments and designs, enabling the investigation of high {beta} physics in a compact stellarator geometry. Also the NCSX design choice for a quasi-axisymmetric configuration aims toward the achievement of tokamak-like transport. In this paper, we report on the magnetic field line tracing calculations used to evaluate conceptual plasma facing component (PFC) designs. In contrast to tokamaks, axisymmetric target plates are not required to intercept the majority of the heat flux in stellarators, owing to the nature of the 3-D magnetic field footprint. The divertor plate design investigated in this study covers approximately one half of the toroidal extent in each period. Typical Poincare plots in Figure 1 illustrate the plasma cross-section at several toroidal angles for a computed NCSX high-beta equilibrium. The plates used for these calculations are centered in each period about the elongated cross-section shown in Figure 1a, extending to +/- {pi}/6 in each direction. Two methods for tracing the edge field line topology were used in this study. The first entails use of the VMEC/MFBE-2001 packages, whereas the second entails use of the PIES code with a post-processor by Michael Drevlak; the same field line integration routine was used to evaluate the equilibria for this comparison. Both inputs were generated based on the {beta}=4%, =iota=0.5 equilibrium computed from the final NCSX coil set. We first compare these two methods for a specific plate geometry, and ...
Date: June 12, 2006
Creator: Maingi, R; Kaiser, T; Hill, D N; Lyon, J F; Monticello, D & Zarnstorff, M C
Partner: UNT Libraries Government Documents Department

As-Built Modeling of Ojbects for Performance Assessment

Description: The goal of ''as-built'' computational modeling is to incorporate the most representative geometry and material information for an (fabricated or legacy) object into simulations. While most engineering finite element simulations are based on an object's idealized ''as-designed'' configuration with information obtained from technical drawings or computer-aided design models, ''as-built'' modeling uses nondestructive characterization and metrology techniques to provide the feature information. By incorporating more representative geometry and material features as initial conditions, the uncertainty in the simulation results can be reduced, providing a more realistic understanding of the event and object being modeled. In this paper, key steps and technology areas in the as-built modeling framework are: (1) inspection using non-destructive characterization (NDC) and metrology techniques; (2) data reduction (signal and image processing including artifact removal, data sensor fusion, and geometric feature extraction); and (3) engineering and physics analysis using finite element codes. We illustrate the process with a cylindrical phantom and include a discussion of the key concepts and areas that need improvement. Our results show that reasonable as-built initial conditions based on a volume overlap criteria can be achieved and that notable differences between simulations of the as-built and as-designed configurations can be observed for a given load case. Specifically, a volume averaged difference of accumulated plastic strain of 3% and local spatially varying differences up to 10%. The example presented provides motivation and justification to engineering teams for the additional effort required in the as-built modeling of high value parts. Further validation of the approach has been proposed as future work.
Date: September 12, 2005
Creator: Kokko, E J; Martz, H E; Chinn, D J; Childs, H R; Jackson, J A; Chambers, D H et al.
Partner: UNT Libraries Government Documents Department

Snowflake divertor configuration studies for NSTX-Upgrade

Description: Snowflake divertor experiments in NSTX provide basis for PMI development toward NSTX-Upgrade. Snowflake configuration formation was followed by radiative detachment. Significant reduction of steady-state divertor heat flux observed in snowflake divertor. Impulsive heat loads due to Type I ELMs are partially mitigated in snowflake divertor. Magnetic control of snowflake divertor configuration is being developed. Plasma material interface development is critical for NSTX-U success. Four divertor coils should enable flexibility in boundary shaping and control in NSTX-U. Snowflake divertor experiments in NSTX provide good basis for PMI development in NSTX-Upgrade. FY 2009-2010 snowflake divertor experiments in NSTX: (1) Helped understand control of magnetic properties; (2) Core H-mode confinement unchanged; (3) Core and edge carbon concentration reduced; and (4) Divertor heat flux significantly reduced - (a) Steady-state reduction due to geometry and radiative detachment, (b) Encouraging results for transient heat flux handling, (c) Combined with impurity-seeded radiative divertor. Outlook for snowflake divertor in NSTX-Upgrade: (1) 2D fluid modeling of snowflake divertor properties scaling - (a) Edge and divertor transport, radiation, detachment threshold, (b) Compatibility with cryo-pump and lithium conditioning; (2) Magnetic control development; and (3) PFC development - PFC alignment and PFC material choice.
Date: November 12, 2011
Creator: Soukhanovskii, V A
Partner: UNT Libraries Government Documents Department


Description: Data collected during this study show that the performance of hydraulically fractured wells (with respect to mass removal rates) may tend to decrease with time following precipitation events. These effects are due to temporary increases in water saturation in the formation within the vicinity of the fractures, therefore, the wells should tend to rebound during subsequent dry periods. The data available for fractured well versus conventional well performance (with respect to flow rate versus vacuum pressure) are limited in this study. However, the data that we have to draw from suggest that, with the possible exception of a few extreme examples, hydraulically fractured wells tend to perform better than conventional wells during soil vapor extraction (SVE) operation at the A-14 Outfall. The pancake like geometry associated with hydraulic fractures also leads to a significant increase in zone of influence (ZOI), as compared to conventional wells. The increase in ZOI is due to the radially extending, horizontal, high-permeability conduit nature of the hydraulic fracture, however, air-flow into the fracture is predominately vertical (occurring at right angles to the fracture plane). Flow rates from above and below the fracture will tend to be equivalent when the formation is homogeneous, however, in the case of directionally fining depositional sequences flow rates will be greater from the direction of increasing permeability. The Upland Unit is a fining upward sequence, therefore flow rates (and contaminant mass flow rates) will tend to be higher below the fracture. This suggests that emplacing the fractures slightly above the source zone is an important strategy for accelerating contaminant removal at the A-014 Outfall site and in the Upland Unit at the SRS. However, due to the multitude of previous borings at the A-014 Outfall site, the shallower fractures failed. More than 2500 lbs of chlorinated volatile organic compounds (cVOCs) ...
Date: March 12, 2008
Creator: Riha, B; Warren Hyde, W & Richard Hall (NOEMAIL), R
Partner: UNT Libraries Government Documents Department


Description: The goal of this study was to examine two different software tools designed to account for the environmental impacts of remediation projects. Three case studies from the Savannah River Site (SRS) near Aiken, SC were used to exercise SiteWise (SW) and Sustainable Remediation Tool (SRT) by including both traditional and novel remediation techniques, contaminants, and contaminated media. This study combined retrospective analysis of implemented projects with prospective analysis of options that were not implemented. Input data were derived from engineering plans, project reports, and planning documents with a few factors supplied from calculations based on Life Cycle Assessment (LCA). Conclusions drawn from software output were generally consistent within a tool; both tools identified the same remediation options as the 'best' for a given site. Magnitudes of impacts varied between the two tools, and it was not always possible to identify the source of the disagreement. The tools differed in their quantitative approaches: SRT based impacts on specific contaminants, media, and site geometry and modeled contaminant removal. SW based impacts on processes and equipment instead of chemical modeling. While SW was able to handle greater variety in remediation scenarios, it did not include a measure of the effectiveness of the scenario.
Date: May 12, 2011
Creator: Kohn, J.; Nichols, R. & Looney, B.
Partner: UNT Libraries Government Documents Department

Quantum Monte-Carlo Study of Electron Correlation in Heterostructure Quantum Dots

Description: The goal of this project is to study electron correlation in a confined geometry (quantum dots) within the two-dimensional quantum well in the sandwiches of two semiconductor materials. For these systems one is able to tune the electronic properties by controlling the size and the electron number, creating tremendous potential for novel applications. Much effort in this emerging field has been devoted to producing entangled states that are required for quantum information processing. At the same time, new physical phenomena have emerged from these artificial structures. Adding electrons to a quantum dot is more complicated than filling up discrete energy levels due to electron correlation. Therefore, our project is focusing on employing the state-of-the-art quantum Monte Carlo methods to study the electron-electron interaction. A close examination of the breakdown of Hund's rules and electron localization has been conducted in our simulations. The results are summarized in this report.
Date: November 12, 2006
Creator: Chou, Mei-Yin
Partner: UNT Libraries Government Documents Department

Colloidally Synthesized Monodisperse Rh Nanoparticles Supported on SBA-15 for Size- and Pretreatment-Dependent Studies of CO Oxidation

Description: A particle size dependence for CO oxidation over rhodium nanoparticles of 1.9-11.3 nm has been investigated and determined to be modified by the existence of the capping agent poly(vinylpyrrolidone) (PVP). The particles were prepared using a polyol reduction procedure with PVP as the capping agent. The Rh nanoparticles were subsequently supported on SBA-15 during hydrothermal synthesis to produce Rh/SBA-15 supported catalysts for size-dependent catalytic studies. CO oxidation by O{sub 2} at 40 Torr CO and 100 Torr O{sub 2} was investigated over two series of Rh/SBA-15 catalysts: as-synthesized Rh/SBA-15 covering the full range of Rh sizes and the same set of catalysts after high temperature calcination and reduction. The turnover frequency at 443 K increases from 0.4 to 1.7 s{sup -1} as the particle size decreases from 11.3 to 1.9 nm for the as-synthesized catalysts. After calcination and reduction, the turnover frequency is between 0.1 and 0.4 s{sup -1} with no particle size dependence. The apparent activation energy for all catalysts is {approx}30 kcal mol{sup -1} and is independent of particle size and thermal treatment. Infrared spectroscopy of CO on the Rh nanoparticles indicates that the heat treatments used influence the mode of CO adsorption. As a result, the particle size dependence for CO oxidation is altered after calcination and reduction of the catalysts. CO adsorbs at two distinct bridge sites on as-synthesized Rh/SBA-15, attributable to metallic Rh(0) and oxidized Rh(I) bridge sites. After calcination and reduction, however, CO adsorbs only at Rh(0) atop sites. The change in adsorption geometry and oxidation activity may be attributable to the interaction between PVP and the Rh surface. This capping agent affect may open new possibilities for the tailoring of metal catalysts using solution nanoparticle synthesis methods.
Date: February 12, 2009
Creator: Grass, Michael E.; Joo, Sang Hoon & Somorjai, Gabor A.
Partner: UNT Libraries Government Documents Department

Rational Ligand Design for U(VI) and Pu(IV)

Description: Nuclear power is an attractive alternative to hydrocarbon-based energy production at a time when moving away from carbon-producing processes is widely accepted as a significant developmental need. Hence, the radioactive actinide power sources for this industry are necessarily becoming more widespread, which is accompanied by the increased risk of exposure to both biological and environmental systems. This, in turn, requires the development of technology designed to remove such radioactive threats efficiently and selectively from contaminated material, whether that be contained nuclear waste streams or the human body. Raymond and coworkers (University of California, Berkeley) have for decades investigated the interaction of biologically-inspired, hard Lewis-base ligands with high-valent, early-actinide cations. It has been established that such ligands bind strongly to the hard Lewis-acidic early actinides, and many poly-bidentate ligands have been developed and shown to be effective chelators of actinide contaminants in vivo. Work reported herein explores the effect of ligand geometry on the linear U(IV) dioxo dication (uranyl, UO{sub 2}{sup 2+}). The goal is to utilize rational ligand design to develop ligands that exhibit shape selectivity towards linear dioxo cations and provides thermodynamically favorable binding interactions. The uranyl complexes with a series of tetradentate 3-hydroxy-pyridin-2-one (3,2-HOPO) ligands were studied in both the crystalline state as well as in solution. Despite significant geometric differences, the uranyl affinities of these ligands vary only slightly but are better than DTPA, the only FDA-approved chelation therapy for actinide contamination. The terepthalamide (TAM) moiety was combined into tris-beidentate ligands with 1,2- and 3,2-HOPO moieties were combined into hexadentate ligands whose structural preferences and solution thermodynamics were measured with the uranyl cation. In addition to achieving coordinative saturation, these ligands exhibited increased uranyl affinity compared to bis-Me-3,2-HOPO ligands. This result is due in part to their increased denticity, but is primarily the result of the presence ...
Date: August 12, 2009
Creator: Szigethy, Geza
Partner: UNT Libraries Government Documents Department

High-Pressure Evolution of Fe2O3 Electronic Structure Revealed by X-ray Absorption

Description: We report the first high pressure measurement of the Fe K-edge in hematite (Fe{sub 2}O{sub 3}) by X-ray absorption spectroscopy in partial fluorescence yield geometry. The pressure-induced evolution of the electronic structure as Fe{sub 2}O{sub 3} transforms from a high-spin insulator to a low-spin metal is reflected in the x-ray absorption pre-edge. The crystal field splitting energy was found to increase monotonically with pressure up to 48 GPa, above which a series of phase transitions occur. Atomic multiplet, cluster diagonalization, and density-functional calculations were performed to simulate the pre-edge absorption spectra, showing good qualitative agreement with the measurements. The mechanism for the pressure-induced phase transitions of Fe{sub 2}O{sub 3} is discussed and it is shown that ligand hybridization significantly reduces the critical high-spin/low-spin gap pressure.
Date: August 12, 2011
Creator: Kao, Chi-Chang
Partner: UNT Libraries Government Documents Department

Index Theorem for Topological Excitations on R^3 \times S^1 and Chern-Simons Theory

Description: We derive an index theorem for the Dirac operator in the background of various topological excitations on an R{sup 3} x S{sup 1} geometry. The index theorem provides more refined data than the APS index for an instanton on R{sup 4} and reproduces it in decompactification limit. In the R{sup 3} limit, it reduces to the Callias index theorem. The index is expressed in terms of topological charge and the {eta}-invariant associated with the boundary Dirac operator. Neither topological charge nor {eta}-invariant is typically an integer, however, the non-integer parts cancel to give an integer-valued index. Our derivation is based on axial current non-conservation--an exact operator identity valid on any four-manifold--and on the existence of a center symmetric, or approximately center symmetric, boundary holonomy (Wilson line). We expect the index theorem to usefully apply to many physical systems of interest, such as low temperature (large S{sup 1}, confined) phases of gauge theories, center stabilized Yang-Mills theories with vector-like or chiral matter (at S{sup 1} of any size), and supersymmetric gauge theories with supersymmetry-preserving boundary conditions (also at any S{sup 1}). In QCD-like and chiral gauge theories, the index theorem should shed light into the nature of topological excitations responsible for chiral symmetry breaking and the generation of mass gap in the gauge sector. We also show that imposing chirally-twisted boundary condition in gauge theories with fermions induces a Chern-Simons term in the infrared. This suggests that some QCD-like gauge theories should possess components with a topological Chern-Simons phase in the small S{sup 1} regime.
Date: December 12, 2008
Creator: Poppitz, Erich & Unsal, Mithat
Partner: UNT Libraries Government Documents Department

W-Band Sheet Beam Klystron Simulation

Description: With the development of ever higher energy particle accelerators comes the need for compactness and high gradient, which in turn require very high frequency high power rf sources. Recent development work in W-band accelerating techniques has spurred the development of a high-power W-band source. Axisymmetric sources suffer from fundamental power output limitations (P{sub sat} {approx} {lambda}{sup 2}) brought on by the conflicting requirements of small beam sizes and high beam current. The sheet beam klystron allows for an increase in beam current without substantial increase in the beam current density, allowing for reduced cathode current densities and focusing field strengths. Initial simulations of a 20:1 aspect ratio sheet beam/cavity interaction using the 3 dimensional particle-in-cell code Magic3D have demonstrated a 35% beam-power to RF power extraction efficiency. Calculational work and numerical simulations leading to a prototype W-band sheet beam klystron will be presented, together with preliminary cold test structure studies of a proposed RF cavity geometry.
Date: September 12, 2005
Creator: Colby, E.R.; Caryotakis, G.; Fowkes, W.R.; /SLAC; Smithe, D.N. & /Mission Res., Newington
Partner: UNT Libraries Government Documents Department


Description: Formulas are derived for the equilibrium orbit, isochronous condition, vertical and horizontal betatron frequencies, and for the effects of the 3/3 radial resonance in a three-fold geometry. The magnetic field is represented by a Fourier series in azimuth with amplitudes expanded in a Taylor series about the reference radius. The form is such that the various parameters may be deduced from an arbitrary set of field measurements in the median plane and the results obtained by direct substitution in algebraic formulas.
Date: January 12, 1959
Creator: Smith, Lloyd & Garren, Alper A.
Partner: UNT Libraries Government Documents Department

Parametric Investigations of Non-Conventional Hall Thruster

Description: Hall thrusters might better scale to low power with non-conventional geometry. A 9 cm cylindrical, ceramic-channel, Hall thruster with a cusp-type magnetic field distribution has been investigated. It exhibits discharge characteristics similar to conventional coaxial Hall thrusters, but does not expose as much channel surface. Significantly, its operation is not accompanied by large amplitude discharge low frequency oscillations.
Date: January 12, 2001
Creator: Raitses, Y. & Fisch, N.J.
Partner: UNT Libraries Government Documents Department


Description: This paper presents a computational analysis on the hybrid GM regenerator at liquid helium region. The effects of the ratio of the regenerator volume over the cold chamber volume on cooling performance were simulated numerically. The results show that there exits a minimum ratio of the regenerator volume over the cold chamber volume for a G-M cryocooler at 4K. The cooling capacity of the refrigerator drops sharply with smaller regenerator, and rises slowly with larger regenerator. The effects of the material combinations of the hybrid regenerator on the volumetric ratio were also studied. The design principle of the geometry size of the regenerator working at 4K was discussed.
Date: July 12, 1999
Creator: WANG,L.
Partner: UNT Libraries Government Documents Department

Comparison of CFD Natural Convection and Conduction-only Models for Heat Transfer in the Yucca Mountain Project Drifts

Description: Yucca Mountain, Nevada has been designated as the nation's high-level radioactive waste repository and the U.S. Department of Energy has been approved to apply to the U.S. Nuclear Regulatory Commission for a license to construct a repository. Heat transfer in the Yucca Mountain Project (YMP) drift enclosures is an important aspect of repository waste emplacement. Canisters containing radioactive waste are to be emplaced in tunnels drilled 500 m below the ground surface. After repository closure, decaying heat is transferred from waste packages to the host rock by a combination of thermal radiation, natural convection and conduction heat transfer mechanism?. Current YMP mountain-scale and drift-scale numerical models often use a simplified porous medium code to model fluid and heat flow in the drift openings. To account for natural convection heat transfer, the thermal conductivity of the air was increased in the porous medium model. The equivalent thermal conductivity, defined as the ratio of total heat flow to conductive heat flow, used in the porous media models was based on horizontal concentric cylinders. Such modeling does not effectively capture turbulent natural convection in the open spaces as discussed by Webb et al. (2003) yet the approach is still widely used on the YMP project. In order to mechanistically model natural convection conditions in YMP drifts, the computational fluid dynamics (CFD) code FLUENT (Fluent, Incorporated, 2001) has been used to model natural convection heat transfer in the YMP emplacement drifts. A two-dimensional (2D) model representative of YMP geometry (e.g., includes waste package, drip shield, invert and drift wall) has been developed and numerical simulations made (Francis et al., 2003). Using CFD simulation results for both natural convection and conduction-only heat transfer in a single phase, single component fluid, equivalent thermal conductivities have been calculated for different Rayleigh numbers. Correlation equations for equivalent thermal ...
Date: February 12, 2004
Creator: Hadgu, T.; Webb, S. & Itamura, M.
Partner: UNT Libraries Government Documents Department

Particle-in-cell Simulations with Kinetic Electrons

Description: A new scheme, based on an exact separation between adiabatic and nonadiabatic electron responses, for particle-in-cell (PIC) simulations of drift-type modes is presented. The (linear and nonlinear) elliptic equations for the scalar fields are solved using a multi-grid solver. The new scheme yields linear growth rates in excellent agreement with theory and it is shown to conserve energy well into the nonlinear regime. It is also demonstrated that simulations with few electrons are reliable and accurate, suggesting that large-scale, PIC simulations with electron dynamics in toroidal geometry (e.g., tokamaks and stellarators plasmas) are within reach of present-day massively parallel supercomputers.
Date: February 12, 2004
Creator: Lewandowski, J.L.V.
Partner: UNT Libraries Government Documents Department

A Study of Electrochemical Reduction of Ethylene and PropyleneCarbonate Electrolytes on Graphite Using ATR-FTIR Spectroscopy

Description: We present results testing the hypothesis that there is a different reaction pathway for the electrochemical reduction of PC versus EC-based electrolytes at graphite electrodes with LiPF6 as the salt in common. We examined the reduction products formed using ex-situ Fourier Transform Infrared (FTIR) spectroscopy in attenuated total reflection (ATR) geometry. The results show the pathway for reduction of PC leads nearly entirely to lithium carbonate as the solid product (and presumably ethylene gas as the co-product) while EC follows a path producing a mixture of organic and inorganic compounds. Possible explanations for the difference in reaction pathway are discussed.
Date: May 12, 2005
Creator: Zhuang, Guorong V.; Yang, Hui; Blizanac, Berislav & Ross Jr.,Philip N.
Partner: UNT Libraries Government Documents Department

Recent enhancements to the MARS15 code

Description: The MARS code is under continuous development and has recently undergone substantial improvements that further increase its reliability and predictive power in numerous shielding, accelerator, detector and space applications. The major developments and new features of the MARS15 (2004) version described in this paper concern an extended list of elementary particles and arbitrary heavy ions and their interaction cross-sections, inclusive and exclusive nuclear event generators, module for modeling particle electromagnetic interactions, enhanced geometry and histograming options, improved MAD-MARS Beam Line Builder, enhanced Graphical-User Interface, and an MPI-based parallelization of the code.
Date: May 12, 2004
Creator: al., Nikolai V. Mokhov et
Partner: UNT Libraries Government Documents Department