Measurement of Branching Fractions of Radiative Charm Decays (open access)

Measurement of Branching Fractions of Radiative Charm Decays

We present a measurement of the branching fractions for the Cabibbo-favored radiative decay, D{sup 0} {yields} {bar K}*{sup 0}{gamma}, and the Cabibbo-suppressed radiative decay, D{sup 0} {yields} {phi}{gamma}. These measurements are based on a data sample corresponding to an integrated luminosity of 387.1 fb{sup -1}, recorded with the BABAR detector at the PEP-II e{sup +}e{sup -} asymmetric-energy collider operating at center-of-mass energies 10.58 and 10.54 GeV. We measure the branching fractions relative to the well-studied decay D{sup 0} {yields} K{sup -}{pi}{sup +} and find {Beta}(D{sup 0} {yields} {bar K}*{sup 0}{gamma})/{Beta}(D{sup 0} {yields} K{sup -}{pi}{sup +}) = (8.43 {+-} 0.51 {+-} 0.70) x 10{sup -3} and {Beta}(D{sup 0} {yields} {phi}{gamma})/{Beta}(D{sup 0} {yields} K{sup -}{pi}{sup +}) = (7.15 {+-} 0.78 {+-} 0.69) x 10{sup -4}, where the first error is statistical and the second is systematic. This is the first measurement of {Beta}(D{sup 0} {yields} {bar K}*{sup 0} {gamma}).
Date: August 18, 2008
Creator: Aubert, B.
Object Type: Article
System: The UNT Digital Library
Investigations of the R5(SixGe1-x)4 Intermetallic Compounds by X-Ray Resonant Magnetic Scattering (open access)

Investigations of the R5(SixGe1-x)4 Intermetallic Compounds by X-Ray Resonant Magnetic Scattering

The XRMS experiment on the Gd{sub 5}Ge{sub 4} system has shown that, below the Neel temperature, T{sub N} = 127 K, the magnetic unit cells is the same as the chemical unit cell. From azimuth scans and the Q dependence of the magnetic scattering, all three Gd sites in the structure were determined to be in the same magnetic space group Pnma. The magnetic moments are aligned along the c-axis and the c-components of the magnetic moments at the three different sites are equal. The ferromagnetic slabs are stacked antiferromagnetically along the b-direction. They found an unusual order parameter curve in Gd{sub 5}Ge{sub 4}. A spin-reorientation transition is a possibility in Gd{sub 5}Ge{sub 4}, which is similar to the Tb{sub 5}Ge{sub 4} case. Tb{sub 5}Ge{sub 4} possesses the same Sm{sub 5}Ge{sub 4}-type crystallographic structure and the same magnetic space group as Gd{sub 5}Ge{sub 4} does. The difference in magnetic structure is that Tb{sub 5}Ge{sub 4} has a canted one but Gd{sub 5}Ge{sub 4} has nearly a collinear one in the low temperature antiferromagnetic phase. The competition between the magneto-crystalline anisotropy and the nearest-neighbor magnetic exchange interactions may allow a 3-dimensional canted antiferromagnetic structure in Tb{sub 5}Ge{sub 4}. The spin-reorientation transition …
Date: August 18, 2008
Creator: Tan, Lizhi
Object Type: Thesis or Dissertation
System: The UNT Digital Library
Measurements and Modeling of Coherent Synchrotron Radiation and its Impact on the LCLS Electron Beam (open access)

Measurements and Modeling of Coherent Synchrotron Radiation and its Impact on the LCLS Electron Beam

In order to reach the high peak current required for an x-ray free electron laser, two separate magnetic dipole chicanes are used in the Linac Coherent Light Source (LCLS) accelerator to compress the electron bunch length in stages. In these bunch compressors, coherent synchrotron radiation (CSR) can be emitted either by a short electron bunch or by any longitudinal density modulation that may be on the bunch. In this paper, we report detailed measurements of the CSR-induced energy loss and transverse emittance growth in these compressors. Good agreement is found between the experimental results and multi-particle tracking studies. We also describe direct observations of CSR at optical wavelengths and compare with analytical models based on beam microbunching.
Date: December 18, 2008
Creator: Bane, K. L. F.; Decker, F. J.; Ding, Y.; Dowell, D.; Emma, P.; Frisch, J. et al.
Object Type: Article
System: The UNT Digital Library
A Virtual Engineering Framework for Simulating Advanced Power System (open access)

A Virtual Engineering Framework for Simulating Advanced Power System

In this report is described the work effort performed to provide NETL with VE-Suite based Virtual Engineering software and enhanced equipment models to support NETL's Advanced Process Engineering Co-simulation (APECS) framework for advanced power generation systems. Enhancements to the software framework facilitated an important link between APECS and the virtual engineering capabilities provided by VE-Suite (e.g., equipment and process visualization, information assimilation). Model enhancements focused on improving predictions for the performance of entrained flow coal gasifiers and important auxiliary equipment (e.g., Air Separation Units) used in coal gasification systems. In addition, a Reduced Order Model generation tool and software to provide a coupling between APECS/AspenPlus and the GE GateCycle simulation system were developed. CAPE-Open model interfaces were employed where needed. The improved simulation capability is demonstrated on selected test problems. As part of the project an Advisory Panel was formed to provide guidance on the issues on which to focus the work effort. The Advisory Panel included experts from industry and academics in gasification, CO2 capture issues, process simulation and representatives from technology developers and the electric utility industry. To optimize the benefit to NETL, REI coordinated its efforts with NETL and NETL funded projects at Iowa State University, Carnegie …
Date: June 18, 2008
Creator: Bockelie, Mike; Swensen, Dave; Denison, Martin & Borodai, Stanislav
Object Type: Report
System: The UNT Digital Library
Microwave Transmission Measurements of the Electron Cloud density In the Positron Ring of PEP-II (open access)

Microwave Transmission Measurements of the Electron Cloud density In the Positron Ring of PEP-II

Clouds of electrons in the vacuum chambers of accelerators of positively charged particle beams present a serious limitation for operation of these machines at high currents. Because of the size of these accelerators, it is difficult to probe the low energy electrons clouds over substantial lengths of the beam pipe. We applied a novel technique to directly measure the electron cloud density via the phase shift induced in a TE wave which is independently excited and transmitted over a straight section of the accelerator. The modulation in the wave transmission which appears to increase in depth when the clearing solenoids are switched off, seem to be directly correlated to the electron cloud density in the section. Furthermore, we expect a larger phase shift of a wave transmitted through magnetic dipole field regionsif the transmitted wave couples with the gyration motion of the electrons. We have used this technique to measure the average electron cloud density (ECD) specifically for the first time in magnetic field regions of a new 4-dipole chicane in the positron ring of the PEP-II collider at SLAC. In this paper we present and discuss the measurements taken in the Low Energy Ring (LER) between 2006 and 2008.
Date: June 18, 2008
Creator: Pivi, Mauro T.F.; Krasnykh, Anatoly K.; Byrd, John; De Santis, Stefano; Sonnaad, Kiran G.; Caspers, Fritz et al.
Object Type: Article
System: The UNT Digital Library
Isothermal Martensitic and Pressure-Induced Delta to Alpha-Prime Phase Transformations in a Pu-Ga Alloy (open access)

Isothermal Martensitic and Pressure-Induced Delta to Alpha-Prime Phase Transformations in a Pu-Ga Alloy

A well-homogenized Pu-2 at.% Ga alloy can be retained in the metastable face-centered cubic {delta} phase at room temperature. Ultimately, this metastable {delta} phase will decompose via a eutectoid transformation to the thermodynamically stable monoclinic {alpha} phase and the intermetallic compound Pu{sub 3}Ga over a period of approximately 10,000 years [1]. In addition, these low solute-containing {delta}-phase Pu alloys are metastable with respect to an isothermal martensitic phase transformation to the {alpha}{prime} phase during low temperature excursions [2, 3] and are also metastable with respect to a {delta} {yields} {alpha}{prime} phase transformation with increases in pressure [3-5]. The low temperature {delta} {yields} {alpha}{prime} isothermal martensitic phase transformation in the Pu-2 at.% Ga alloy only goes to {approx}25% completion with the resultant {approx}20 {micro}m long by 2 {micro}m wide lath-shaped {alpha}{prime} particles dispersed within the {delta} matrix. In recently reported studies, Faure et al. [4] have observed a {delta} {yields} {gamma} {yields} {alpha}{prime} pressure-induced phase transformation sequence during a diamond anvil cell investigation and, based on x-ray diffraction and density and compressibility experiments, Harbur [5] has concluded that both {alpha}{prime} and an amorphous phase are present in samples that were pressurized and recovered. In this work, a large volume moissanite anvil …
Date: January 18, 2008
Creator: Schwartz, A J; Wall, M A; Farber, D L; Moore, K T & Blobaum, K M
Object Type: Article
System: The UNT Digital Library
2007 Archaea: Ecology, Metabolism and Molecular Biology (open access)

2007 Archaea: Ecology, Metabolism and Molecular Biology

The Archaea are a fascinating and diverse group of prokaryotic organisms with deep roots overlapping those of eukaryotes. The focus of this GRC conference, 'Archaea: Ecology Metabolism & Molecular Biology', expands on a number of emerging topics highlighting the evolution and composition of microbial communities and novel archaeal species, their impact on the environment, archaeal metabolism, and research that stems from sequence analysis of archaeal genomes. The strength of this conference lies in its ability to couple reputable areas with new scientific topics in an atmosphere of stimulating exchange. This conference remains an excellent opportunity for younger scientists to interact with world experts in this field.
Date: September 18, 2008
Creator: Gray, Imke Schroeder Nancy Ryan
Object Type: Article
System: The UNT Digital Library
Catalyzed Water Oxidation by Solar Irradiation of Band-Gap-Narrowed Semiconductors (Part 2. Overview). (open access)

Catalyzed Water Oxidation by Solar Irradiation of Band-Gap-Narrowed Semiconductors (Part 2. Overview).

The objectives of this report are: (1) Investigate the catalysis of water oxidation by cobalt and manganese hydrous oxides immobilized on titania or silica nanoparticles, and dinuclear metal complexes with quinonoid ligands in order to develop a better understanding of the critical water oxidation chemistry, and rationally search for improved catalysts. (2) Optimize the light-harvesting and charge-separation abilities of stable semiconductors including both a focused effort to improve the best existing materials by investigating their structural and electronic properties using a full suite of characterization tools, and a parallel effort to discover and characterize new materials. (3) Combine these elements to examine the function of oxidation catalysts on Band-Gap-Narrowed Semiconductor (BGNSC) surfaces and elucidate the core scientific challenges to the efficient coupling of the materials functions.
Date: March 18, 2008
Creator: Fujita, E.; Khalifah, P.; Lymar, S.; Muckerman, J. T. & Rodriguez, J.
Object Type: Article
System: The UNT Digital Library
CORROSION OF LEAD SHIELDING IN NUCLEAR MATERIALS PACKAGES (open access)

CORROSION OF LEAD SHIELDING IN NUCLEAR MATERIALS PACKAGES

Inspection of United States-Department of Energy (US-DOE) model 9975 nuclear materials shipping package revealed corrosion of the lead shielding that was induced by off-gas constituents from organic components in the package. Experiments were performed to determine the corrosion rate of lead when exposed to off-gas or degradation products of these organic materials. The results showed that the room temperature vulcanizing (RTV) sealant was the most corrosive organic species used in the construction of the packaging, followed by polyvinyl acetate (PVAc) glue. Fiberboard material, also used in the construction of the packaging induced corrosion to a much lesser extent than the PVAc glue and RTV sealant, and only in the presence of condensed water. The results indicated faster corrosion at temperatures higher than ambient and with condensed water. In light of these corrosion mechanisms, the lead shielding was sheathed in a stainless steel liner to mitigate against corrosion.
Date: July 18, 2008
Creator: Subramanian, K; Kerry Dunn, K & Joseph Murphy, J
Object Type: Article
System: The UNT Digital Library
The dynamic response of oceanic hydrate deposits to ocean temperature change (open access)

The dynamic response of oceanic hydrate deposits to ocean temperature change

None
Date: September 18, 2008
Creator: Reagan, Matthew T. & Moridis, George J.
Object Type: Article
System: The UNT Digital Library
Hydrogen adsorption on Ru(001) studied by Scanning TunnelingMicroscopy (open access)

Hydrogen adsorption on Ru(001) studied by Scanning TunnelingMicroscopy

The adsorption of hydrogen on Ru(001) was studied by scanning tunneling microscopy at temperatures around 50 K. Hydrogen was found to adsorb dissociatively forming different ordered structures as a function of coverage. In order of increasing coverage {theta} in monolayers (ML) these were ({radical}3 x {radical}3)r30{sup o} at {theta} = 0.3 ML; (2 x 1) at {theta} = 0.50 ML, (2 x 2)-3H at {theta} = 0.75, and (1 x 1) at {theta} = 1.00. Some of these structures were observed to coexist at intermediate coverage values. Close to saturation of 1 ML, H-vacancies (unoccupied three fold fcc hollow Ru sites) were observed either as single entities or forming transient aggregations. These vacancies diffuse and aggregate to form active sites for the dissociative adsorption of hydrogen.
Date: January 18, 2008
Creator: Tatarkhanov, Mous; Rose, Franck; Fomin, Evgeny; Ogletree, D.Frank & Salmeron, Miquel
Object Type: Article
System: The UNT Digital Library
Hadronic B Decays to Charm and Charmonium With the BaBar Experiment (open access)

Hadronic B Decays to Charm and Charmonium With the BaBar Experiment

The BABAR experiment has recorded the decays of more than 465 x 10{sup 6} B{bar B} pairs since 1999, and is reaching an unprecedented precision in the measurement of hadronic B decays. The following results are presented: tests of QCD factorization with the decays B {yields} {chi}{sub c0}K*, B {yields} {chi}{sub c1,2}K{sup (*)}, and {bar B}{sup 0} {yields} D{sup (*)0}h{sup 0}, h{sup 0} = {pi}{sup 0}, {eta}, {omega}, {eta}{prime}, study of the decays to charmonium B {yields} {eta}{sub c}K{sup (*)}, {eta}{sub c}(2S)K{sup (*)} and h{sub c}K{sup (*)}, measurement of the mass difference between neutral and charged B's, measurement of the 'r' parameters for the extraction of the CKM angles sin(2{beta} + {gamma}) with the decays B {yields} D{sub s}{sup (*)}h, h = {pi}{sup -}, {rho}{sup -}, K{sup (*)+}, study of the three-body rare decays B {yields} J/{psi}{phi}K, study of the baryonic decays {bar B}{sup 0} {yields} {Lambda}{sub c}{sup +}p, B{sup -} {yields} {Lambda}{sub c}{sup +}{pi}{sup -}p, and B{sup -} {yields} {Lambda}{sub c}{sup +}{pi}{sup 0}p. Except for the results presented in the sections II, III and IV, all the given numbers are preliminary.
Date: September 18, 2008
Creator: Prudent, Xavier
Object Type: Article
System: The UNT Digital Library
Simulating mixed-phase Arctic stratus clouds: sensitivity to ice initiation mechanisms (open access)

Simulating mixed-phase Arctic stratus clouds: sensitivity to ice initiation mechanisms

The importance of Arctic mixed-phase clouds on radiation and the Arctic climate is well known. However, the development of mixed-phase cloud parameterization for use in large scale models is limited by lack of both related observations and numerical studies using multidimensional models with advanced microphysics that provide the basis for understanding the relative importance of different microphysical processes that take place in mixed-phase clouds. To improve the representation of mixed-phase cloud processes in the GISS GCM we use the GISS single-column model coupled to a bin resolved microphysics (BRM) scheme that was specially designed to simulate mixed-phase clouds and aerosol-cloud interactions. Using this model with the microphysical measurements obtained from the DOE ARM Mixed-Phase Arctic Cloud Experiment (MPACE) campaign in October 2004 at the North Slope of Alaska, we investigate the effect of ice initiation processes and Bergeron-Findeisen process (BFP) on glaciation time and longevity of single-layer stratiform mixed-phase clouds. We focus on observations taken during 9th-10th October, which indicated the presence of a single-layer mixed-phase clouds. We performed several sets of 12-h simulations to examine model sensitivity to different ice initiation mechanisms and evaluate model output (hydrometeors concentrations, contents, effective radii, precipitation fluxes, and radar reflectivity) against measurements from …
Date: February 18, 2008
Creator: Sednev, Igor; Sednev, I.; Menon, S. & McFarquhar, G.
Object Type: Article
System: The UNT Digital Library
Evidence of half-metallic interface magnetism via local moment formation in Co based Heusler alloys (open access)

Evidence of half-metallic interface magnetism via local moment formation in Co based Heusler alloys

In this work we use a combination of x-ray magnetic circular and linear dichroism (XMCD and XMLD) techniques to examine the formation of local moments in Heusler alloys of the composition Co{sub 2}MnX (where X=Si or Al). The existence of local moments in a half-metallic system is reliant upon the band gap in the minority-spin states. By utilizing the element-specific nature of x-ray techniques we are able to explore the origin of the minority-spin band gap in the partial density of states (PDOS), via the degree of localization of moments on Co and Mn atoms. We observe a crucial difference in the localization of the Co moment when comparing Co{sub 2}MnSi (CMS) and Co{sub 2}MnAl (CMA) films that is consistent with the predicted larger minority-spin gap in the Co PDOS for CMS. These results provide important evidence for the dominant role of the Co minority-spin states in realizing half-metallic ferromagnetism (HMF) in these Heusler alloys. They also demonstrate a direct method for measuring the degree of interfacial HMF in the raw materials without the need for fabricating spin-transport devices.
Date: August 18, 2008
Creator: Telling, N. D.; Keatley, P. S.; van der Laan, G.; Hicken, R. J.; Arenholz, E.; Sakuraba, Y. et al.
Object Type: Article
System: The UNT Digital Library
Enhancing the DNA Patent Database (open access)

Enhancing the DNA Patent Database

Final Report on Award No. DE-FG0201ER63171 Principal Investigator: LeRoy B. Walters February 18, 2008 This project successfully completed its goal of surveying and reporting on the DNA patenting and licensing policies at 30 major U.S. academic institutions. The report of survey results was published in the January 2006 issue of Nature Biotechnology under the title “The Licensing of DNA Patents by US Academic Institutions: An Empirical Survey.” Lori Pressman was the lead author on this feature article. A PDF reprint of the article will be submitted to our Program Officer under separate cover. The project team has continued to update the DNA Patent Database on a weekly basis since the conclusion of the project. The database can be accessed at dnapatents.georgetown.edu. This database provides a valuable research tool for academic researchers, policymakers, and citizens. A report entitled Reaping the Benefits of Genomic and Proteomic Research: Intellectual Property Rights, Innovation, and Public Health was published in 2006 by the Committee on Intellectual Property Rights in Genomic and Protein Research and Innovation, Board on Science, Technology, and Economic Policy at the National Academies. The report was edited by Stephen A. Merrill and Anne-Marie Mazza. This report employed and then adapted the methodology …
Date: February 18, 2008
Creator: Walters, LeRoy B.
Object Type: Report
System: The UNT Digital Library
Preliminary Benchmarking Efforts and MCNP Simulation Results for Homeland Security (open access)

Preliminary Benchmarking Efforts and MCNP Simulation Results for Homeland Security

It is shown in this work that basic measurements made from well defined source detector configurations can be readily converted in to benchmark quality results by which Monte Carlo N-Particle (MCNP) input stacks can be validated. Specifically, a recent measurement made in support of national security at the Nevada Test Site (NTS) is described with sufficient detail to be submitted to the American Nuclear Society’s (ANS) Joint Benchmark Committee (JBC) for consideration as a radiation measurement benchmark. From this very basic measurement, MCNP input stacks are generated and validated both in predicted signal amplitude and spectral shape. Not modeled at this time are those perturbations from the more recent pulse height light (PHL) tally feature, although what spectral deviations are seen can be largely attributed to not including this small correction. The value of this work is as a proof-of-concept demonstration that with well documented historical testing can be converted into formal radiation measurement benchmarks. This effort would support virtual testing of algorithms and new detector configurations.
Date: April 18, 2008
Creator: Hayes, Robert
Object Type: Article
System: The UNT Digital Library
Light-Front Holography and Novel Effects in QCD (open access)

Light-Front Holography and Novel Effects in QCD

The correspondence between theories in anti-de Sitter space and conformal field theories in physical space-time leads to an analytic, semiclassical model for strongly-coupled QCD. Light-front holography allows hadronic amplitudes in the AdS fifth dimension to be mapped to frame-independent light-front wavefunctions of hadrons in physical space-time, thus providing a relativistic description of hadrons at the amplitude level. We identify the AdS coordinate z with an invariant light-front coordinate {zeta} which separates the dynamics of quark and gluon binding from the kinematics of constituent spin and internal orbital angular momentum. The result is a single-variable light-front Schroedinger equation for QCD which determines the eigenspectrum and the light-front wavefunctions of hadrons for general spin and orbital angular momentum. The mapping of electromagnetic and gravitational form factors in AdS space to their corresponding expressions in light-front theory confirms this correspondence. Some novel features of QCD are discussed, including the consequences of confinement for quark and gluon condensates and the behavior of the QCD coupling in the infrared. The distinction between static structure functions such as the probability distributions computed from the square of the light-front wavefunctions versus dynamical structure functions which include the effects of rescattering is emphasized. A new method for computing …
Date: December 18, 2008
Creator: Brodsky, Stanley J. & de Teramond, Guy F.
Object Type: Article
System: The UNT Digital Library
Electronic Structure and Transport in Magnetic Multilayers (open access)

Electronic Structure and Transport in Magnetic Multilayers

ORNL assisted Seagate Recording Heads Operations in the development of CIPS pin Valves for application as read sensors in hard disk drives. Personnel at ORNL were W. H. Butler and Xiaoguang Zhang. Dr. Olle Heinonen from Seagate RHO also participated. ORNL provided codes and materials parameters that were used by Seagate to model CIP GMR in their heads. The objectives were to: (1) develop a linearized Boltzmann transport code for describing CIP GMR based on realistic models of the band structure and interfaces in materials in CIP spin valves in disk drive heads; (2) calculate the materials parameters needed as inputs to the Boltzmann code; and (3) transfer the technology to Seagate Recording Heads.
Date: February 18, 2008
Creator: unknown
Object Type: Report
System: The UNT Digital Library
Inductively Coupled Plasma: Fundamental Particle Investigations with Laser Ablation and Applications in Magnetic Sector Mass Spectrometry (open access)

Inductively Coupled Plasma: Fundamental Particle Investigations with Laser Ablation and Applications in Magnetic Sector Mass Spectrometry

Particle size effects and elemental fractionation in laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) are investigated with nanosecond and femtosecond laser ablation, differential mobility analysis, and magnetic sector ICP-MS. Laser pulse width was found to have a significant influence on the LA particle size distribution and the elemental composition of the aerosol and thus fractionation. Emission from individual particles from solution nebulization, glass, and a pressed powder pellet are observed with high speed digital photography. The presence of intact particles in an ICP is shown to be a likely source of fractionation. A technique for the online detection of stimulated elemental release from neural tissue using magnetic sector ICP-MS is described. Detection limits of 1 {micro}g L{sup -1} or better were found for P, Mn, Fe, Cu, and Zn in a 60 {micro}L injection in a physiological saline matrix.
Date: August 18, 2008
Creator: Saetveit, Nathan Joe
Object Type: Thesis or Dissertation
System: The UNT Digital Library
Fission Detection Using the Associated Particle Technique (open access)

Fission Detection Using the Associated Particle Technique

A beam of tagged 14 MeV neutrons from the deuterium-tritium (DT) reaction is used to induce fission in a target composed of depleted uranium. The generator yield is 107 neutrons/second radiated into a 4π solid angle. Two 4 in.×4 in. NaI detectors are used for gamma-ray detection. The fission process is known to produce multiple gamma-rays and neutrons. Triple coincidences (α-γ-γ) are measured as a function of neutron flight time up to 90 ns after fission, where the α-particle arises from the DT reaction. A sudden increase in the triple coincidence rate at the location of the material is used to localize and detect fission in the interrogated target. Comparisons are made with experiment runs where lead, tungsten, and iron were used as target materials. The triple coincidence response profile from depleted uranium is noted to be different to those observed from the other target materials. The response from interrogation targets composed of fissile material is anticipated to be even more unique than that observed from depleted uranium.
Date: September 18, 2008
Creator: R.P. Keegan, J.P. Hurley, J.R. Tinsley, R. Trainham, S.C. Wilde
Object Type: Article
System: The UNT Digital Library
TRANSITION STATE FOR THE GAS-PHASE REACTION OF URANIUM HEXAFLUORIDE WITH WATER (open access)

TRANSITION STATE FOR THE GAS-PHASE REACTION OF URANIUM HEXAFLUORIDE WITH WATER

Density Functional Theory and small-core, relativistic pseudopotentials were used to look for symmetric and asymmetric transitions states of the gas-phase hydrolysis reaction of uranium hexafluoride, UF{sub 6}, with water. At the B3LYP/6-31G(d,p)/SDD level, an asymmetric transition state leading to the formation of a uranium hydroxyl fluoride, U(OH)F{sub 5}, and hydrogen fluoride was found with an energy barrier of +77.3 kJ/mol and an enthalpy of reaction of +63.0 kJ/mol (both including zero-point energy corrections). Addition of diffuse functions to all atoms except uranium led to only minor changes in the structure and relative energies of the reacting complex and transition state. However, a significant change in the product complex structure was found, significantly reducing the enthalpy of reaction to +31.9 kJ/mol. Similar structures and values were found for PBE0 and MP2 calculations with this larger basis set, supporting the B3LYP results. No symmetric transition state leading to the direct formation of uranium oxide tetrafluoride, UOF{sub 4}, was found, indicating that the reaction under ambient conditions likely includes several more steps than the mechanisms commonly mentioned. The transition state presented here appears to be the first published transition state for the important gas-phase reaction of UF{sub 6} with water.
Date: March 18, 2008
Creator: Garrison, S & James Becnel, J
Object Type: Article
System: The UNT Digital Library
Complex Hydride Compounds with Enhanced Hydrogen Storage Capacity (open access)

Complex Hydride Compounds with Enhanced Hydrogen Storage Capacity

The United Technologies Research Center (UTRC), in collaboration with major partners Albemarle Corporation (Albemarle) and the Savannah River National Laboratory (SRNL), conducted research to discover new hydride materials for the storage of hydrogen having on-board reversibility and a target gravimetric capacity of ≥ 7.5 weight percent (wt %). When integrated into a system with a reasonable efficiency of 60% (mass of hydride / total mass), this target material would produce a system gravimetric capacity of ≥ 4.5 wt %, consistent with the DOE 2007 target. The approach established for the project combined first principles modeling (FPM - UTRC) with multiple synthesis methods: Solid State Processing (SSP - UTRC), Solution Based Processing (SBP - Albemarle) and Molten State Processing (MSP - SRNL). In the search for novel compounds, each of these methods has advantages and disadvantages; by combining them, the potential for success was increased. During the project, UTRC refined its FPM framework which includes ground state (0 Kelvin) structural determinations, elevated temperature thermodynamic predictions and thermodynamic / phase diagram calculations. This modeling was used both to precede synthesis in a virtual search for new compounds and after initial synthesis to examine reaction details and options for modifications including co-reactant additions. …
Date: February 18, 2008
Creator: Mosher, Daniel A.; Opalka, Susanne M.; Tang, Xia; Laube, Bruce L.; Brown, Ronald J.; Vanderspurt, Thomas H. et al.
Object Type: Report
System: The UNT Digital Library
Cleanup Verification Package for the 118-F-8:4 Fuel Storage Basin West Side Adjacent and Side Slope Soils (open access)

Cleanup Verification Package for the 118-F-8:4 Fuel Storage Basin West Side Adjacent and Side Slope Soils

This cleanup verification package documents completion of remedial action, sampling activities, and compliance with cleanup criteria for the 118-F-8:4 Fuel Storage Basin West Side Adjacent and Side Slope Soils. The rectangular-shaped concrete basin on the south side of the 105-F Reactor building served as an underwater collection, storage, and transfer facility for irradiated fuel elements discharged from the reactor.
Date: March 18, 2008
Creator: Habel, L. D.
Object Type: Report
System: The UNT Digital Library
Tunable plasmonic lattices of silver nanocrystals (open access)

Tunable plasmonic lattices of silver nanocrystals

Silver nanocrystals are ideal building blocks for plasmonicmaterials that exhibit a wide range of unique and potentially usefuloptical phenomena. Individual nanocrystals display distinct opticalscattering spectra and can be assembled into hierarchical structures thatcouple strongly to external electromagnetic fields. This coupling, whichis mediated by surface plasmons, depends on their shape and arrangement.Here we demonstrate the bottom-up assembly of polyhedral silvernanocrystals into macroscopic two-dimensional superlattices using theLangmuir-Blodgett technique. Our ability to control interparticlespacing, density, and packing symmetry allows for tunability of theoptical response over the entire visible range. This assembly strategyoffers a new, practical approach to making novel plasmonic materials forapplication in spectroscopic sensors, sub-wavelength optics, andintegrated devices that utilize field enhancement effects.
Date: February 18, 2008
Creator: Tao, Andrea; Sinsermsuksakul, Prasert & Yang, Peidong
Object Type: Article
System: The UNT Digital Library