2009 Exploring Giant Planets on NIF: A New Generation of Condensed Matter Workshop (open access)

2009 Exploring Giant Planets on NIF: A New Generation of Condensed Matter Workshop

None
Date: December 18, 2009
Creator: Eggert, J. H.; Robey, H. F.; Spears, B. K.; Thomas, C. A.; Weber, S. V.; Wilson, D. C. et al.
Object Type: Article
System: The UNT Digital Library
The (3He,tf) as a surrogate reaction to determine (n,f) cross sections in the 10 to 20 MeV energy range (open access)

The (3He,tf) as a surrogate reaction to determine (n,f) cross sections in the 10 to 20 MeV energy range

None
Date: February 18, 2009
Creator: Basunia, M. S.; Clark, R. M.; Goldblum, B. L.; Bernstein, L. A.; Phair, L.; Burke, J. T. et al.
Object Type: Article
System: The UNT Digital Library
Advances in full field microscopy with table-top soft x-ray lasers (open access)

Advances in full field microscopy with table-top soft x-ray lasers

We describe recent advances in the demonstration of table-top full field microscopes that use soft x-ray lasers for illumination. We have achieved wavelength resolution and single shot exposure operation with a very compact 46.9 nm microscope based on a desk-top size capillary discharge laser. This {lambda}-46.9 nm microscope has been used to capture full field images of a variety of nanostructure systems and surfaces. In a separate development we have demonstrated a zone plate microscope that uses {lambda}=13.2 nm laser illumination to image absorption defects in an extreme ultraviolet lithography (EUVL) mask in the same geometry used in a 4x demagnification EUVL stepper. Characterization of the microscope’s transfer function shows it can resolve 55 nm half period patterns. With these capabilities, the {lambda}-13.2 nm microscope is well suited for evaluation of pattern and defect printability of EUVL masks for the 22 nm node.
Date: May 18, 2009
Creator: Menoni, C. S.; Brizuela, F.; Wang, Y.; Brewer, C. A.; Luther, B. M.; Pedaci, F. et al.
Object Type: Article
System: The UNT Digital Library
APPLICATION OF POLYURETHANE FOAM FOR IMPACT ABSORPTION AND THERMAL INSULATION FOR GENERAL PURPOSE RADIOACTIVE MATERIALS PACKAGINGS (open access)

APPLICATION OF POLYURETHANE FOAM FOR IMPACT ABSORPTION AND THERMAL INSULATION FOR GENERAL PURPOSE RADIOACTIVE MATERIALS PACKAGINGS

Polyurethane foam has been employed in impact limiters for large radioactive materials packagings since the early 1980's. Its consistent crush response, controllable structural properties and excellent thermal insulating characteristics have made it attractive as replacement for the widely used cane fiberboard for smaller, drum size packagings. Accordingly, polyurethane foam was chosen for the overpack material for the 9977 and 9978 packagings. The study reported here was undertaken to provide data to support the analyses performed as part of the development of the 9977 and 9978, and compared property values reported in the literature with published property values and test results for foam specimens taken from a prototype 9977 packaging. The study confirmed that, polyurethane foam behaves in a predictable and consistent manner and fully satisfies the functional requirements for impact absorption and thermal insulation.
Date: February 18, 2009
Creator: Smith, A; Glenn Abramczyk, G; Paul Blanton, P; Steve Bellamy, S; William Daugherty, W & Sharon Williamson, S
Object Type: Article
System: The UNT Digital Library
Application of Self-Propagating High Temperature Synthesis to the Fabrication of Actinide Bearing Nitride and Other Ceramic Nuclear Fuels (open access)

Application of Self-Propagating High Temperature Synthesis to the Fabrication of Actinide Bearing Nitride and Other Ceramic Nuclear Fuels

The high vapor pressures of americium (Am) and americium nitride (AmN) are cause for concern in producing nitride ceramic nuclear fuel that contains Am. Along with the problem of Am retention during the sintering phases of current processing methods, are additional concerns of producing a consistent product of desirable homogeneity, density and porosity. Similar difficulties have been experienced during the laboratory scale process development stage of producing metal alloys containing Am wherein compact powder sintering methods had to be abandoned. Therefore, there is an urgent need to develop a low-temperature or low–heat fuel fabrication process for the synthesis of Am-containing ceramic fuels. Self-propagating high temperature synthesis (SHS), also called combustion synthesis, offers such an alternative process for the synthesis of Am nitride fuels. Although SHS takes thermodynamic advantage of the high combustion temperatures of these exothermic SHS reactions to synthesize the required compounds, the very fast heating, reaction and cooling rates can kinetically generate extremely fast reaction rates and facilitate the retention of volatile species within the rapidly propagating SHS reaction front. The initial objective of the research program is to use Mn as the surrogate for Am to synthesize a reproducible, dense, high quality Zr-Mn-N ceramic compound. Having determined …
Date: May 18, 2009
Creator: John J. Moore, Douglas E. Burkes, Collin D. Donohoue, Marissa M. Reigel, J. Rory Kennedy
Object Type: Report
System: The UNT Digital Library
Assessment of Impacts from Adopting the 2009 International Energy Conservation Code for Residential Buildings in Michigan (open access)

Assessment of Impacts from Adopting the 2009 International Energy Conservation Code for Residential Buildings in Michigan

Energy and economic analysis comparing the current Michigan residential energy efficiency code to the 2009 IECC.
Date: October 18, 2009
Creator: Lucas, Robert G.
Object Type: Report
System: The UNT Digital Library
Bilateral database on the characteristics of US and Soviet research reactors (open access)

Bilateral database on the characteristics of US and Soviet research reactors

None
Date: September 18, 2009
Creator: Kristo, M. J.
Object Type: Report
System: The UNT Digital Library
Caustic Cleaning for Waste Heel Removal (open access)

Caustic Cleaning for Waste Heel Removal

This report talks about Caustic Cleaning for Waste Heel Removal
Date: May 18, 2009
Creator: W. B Barton
Object Type: Article
System: The UNT Digital Library
CERTS Microgrid Laboratory Test Bed (open access)

CERTS Microgrid Laboratory Test Bed

The objective of the CERTS Microgrid Test Bed project was to enhance the ease of integrating energy sources into a microgrid. The project accomplished this objective by developing and demonstrating three advanced techniques, collectively referred to as the CERTS Microgrid concept, that significantly reduce the level of custom field engineering needed to operate microgrids consisting of generating sources less than 100kW. The techniques comprising the CERTS Microgrid concept are: 1) a method for effecting automatic and seamless transitions between grid-connected and islanded modes of operation, islanding the microgrid's load from a disturbance, thereby maintaining a higher level of service, without impacting the integrity of the utility's electrical power grid; 2) an approach to electrical protection within a limited source microgrid that does not depend on high fault currents; and 3) a method for microgrid control that achieves voltage and frequency stability under islanded conditions without requiring high-speed communications between sources. These techniques were demonstrated at a full-scale test bed built near Columbus, Ohio and operated by American Electric Power. The testing fully confirmed earlier research that had been conducted initially through analytical simulations, then through laboratory emulations,and finally through factory acceptance testing of individual microgrid components. The islanding and resychronization …
Date: June 18, 2009
Creator: Eto, Joe; Lasseter, Robert; Schenkman, Ben; Stevens, John; Klapp, Dave; Volkommer, Harry et al.
Object Type: Article
System: The UNT Digital Library
Chapter 27 -- Breast Cancer Genomics, Section VI, Pathology and Biological Markers of Invasive Breast Cancer (open access)

Chapter 27 -- Breast Cancer Genomics, Section VI, Pathology and Biological Markers of Invasive Breast Cancer

Breast cancer is predominantly a disease of the genome with cancers arising and progressing through accumulation of aberrations that alter the genome - by changing DNA sequence, copy number, and structure in ways that that contribute to diverse aspects of cancer pathophysiology. Classic examples of genomic events that contribute to breast cancer pathophysiology include inherited mutations in BRCA1, BRCA2, TP53, and CHK2 that contribute to the initiation of breast cancer, amplification of ERBB2 (formerly HER2) and mutations of elements of the PI3-kinase pathway that activate aspects of epidermal growth factor receptor (EGFR) signaling and deletion of CDKN2A/B that contributes to cell cycle deregulation and genome instability. It is now apparent that accumulation of these aberrations is a time-dependent process that accelerates with age. Although American women living to an age of 85 have a 1 in 8 chance of developing breast cancer, the incidence of cancer in women younger than 30 years is uncommon. This is consistent with a multistep cancer progression model whereby mutation and selection drive the tumor's development, analogous to traditional Darwinian evolution. In the case of cancer, the driving events are changes in sequence, copy number, and structure of DNA and alterations in chromatin structure or …
Date: June 18, 2009
Creator: Spellman, Paul T.; Heiser, Laura & Gray, Joe W.
Object Type: Book
System: The UNT Digital Library
Comment on"Air Emissions Due to Wind and Solar Power" and Supporting Information (open access)

Comment on"Air Emissions Due to Wind and Solar Power" and Supporting Information

Katzenstein and Apt investigate the important question of pollution emission reduction benefits from variable generation resources such as wind and solar. Their methodology, which couples an individual variable generator to a dedicated gas plant to produce a flat block of power is, however, inappropriate. For CO{sub 2}, the authors conclude that variable generators 'achieve {approx} 80% of the emission reductions expected if the power fluctuations caused no additional emissions.' They find even lower NO{sub x} emission reduction benefits with steam-injected gas turbines and a 2-4 times net increase in NO{sub x} emissions for systems with dry NO{sub x} control unless the ratio of energy from natural gas to variable plants is greater than 2:1. A more appropriate methodology, however, would find a significantly lower degradation of the emissions benefit than suggested by Katzenstein and Apt. As has been known for many years, models of large power system operations must take into account variable demand and the unit commitment and economic dispatch functions that are practiced every day by system operators. It is also well-known that every change in wind or solar power output does not need to be countered by an equal and opposite change in a dispatchable resource. The …
Date: March 18, 2009
Creator: Mills, Andrew D.; Wiser, Ryan H.; Milligan, Michael & O'Malley, Mark
Object Type: Article
System: The UNT Digital Library
Control System Options and Strategies for Supercritical CO2 Cycles. (open access)

Control System Options and Strategies for Supercritical CO2 Cycles.

The Supercritical Carbon Dioxide (S-CO{sub 2}) Brayton Cycle is a promising alternative to Rankine steam cycle and recuperated gas Brayton cycle energy converters for use with Sodium-Cooled Fast Reactors (SFRs), Lead-Cooled Fast Reactors (LFRs), as well as other advanced reactor concepts. The S-CO{sub 2} Brayton Cycle offers higher plant efficiencies than Rankine or recuperated gas Brayton cycles operating at the same liquid metal reactor core outlet temperatures as well as reduced costs or size of key components especially the turbomachinery. A new Plant Dynamics Computer Code has been developed at Argonne National Laboratory for simulation of a S-CO{sub 2} Brayton Cycle energy converter coupled to an autonomous load following liquid metal-cooled fast reactor. The Plant Dynamics code has been applied to investigate the effectiveness of a control strategy for the S-CO{sub 2} Brayton Cycle for the STAR-LM 181 MWe (400 MWt) Lead-Cooled Fast Reactor. The strategy, which involves a combination of control mechanisms, is found to be effective for controlling the S-CO{sub 2} Brayton Cycle over the complete operating range from 0 to 100 % load for a representative set of transient load changes. While the system dynamic analysis of control strategy performance for STARLM is carried out for a …
Date: June 18, 2009
Creator: Moisseytsev, A.; Kulesza, K. P. & Sienicki, J. J.
Object Type: Report
System: The UNT Digital Library
Cooperative Agreement with DOE/OIT on Energy Efficiency and Best Practices - Final Report (open access)

Cooperative Agreement with DOE/OIT on Energy Efficiency and Best Practices - Final Report

This Cooperative Agreement was focuse on the development and dissemination of technologies, best-practices, energy-efficiency assessment programs, etc., that could support industry's drive to become more competitive in a rapidly chaning and highly competitive global marketplace. The Agreement covered a rane of collaborative activities between AIChE and DOE/ITP's various Industries of the Future ("IOF") Teams such as: 1. Help with technology evaluation adn support by providing industry experts to: a) Review solicitation proposals b) Review technology portfolios as deeped appropriate by DOE/ITP c) Market IOF Best Practices through outreach and technical assistance at the plant-level adn via meetings with operations staff. 2) Help establish various programs with industry, academia and National Laboratories to develop tools, methodologies and benchmarks that entities served by IOF would find valuable in establishing goals for improving energy consumption in specific processes. 3) Support IOF with Technology Vision 2020 programs.
Date: March 18, 2009
Creator: Rogers, Joseph E.
Object Type: Report
System: The UNT Digital Library
Coworker External Dosimetry Data for the Y-12 National Security Complex (open access)

Coworker External Dosimetry Data for the Y-12 National Security Complex

Provides background information on the Y-12 coworker external dosimetry data and includes tables with annual values that may be used in the process of assigning doses for unmonitored years of employment.
Date: December 18, 2009
Creator: McCartney KA, Watkins JP, Kerr GD, Tankersley WG
Object Type: Report
System: The UNT Digital Library
DC 12m Telescope. Preliminary Calculations. Investigation of Elevation Axis Position. (open access)

DC 12m Telescope. Preliminary Calculations. Investigation of Elevation Axis Position.

This paper examines some simple calculations of a 2D model of a telescope in order to understand how different design parameters affect the design. For the design of a telescope it is assumed that they need a design that minimizes deflections of the dish and also minimizes the size of the motors and torques needed to rotate in elevation. A common belief is that a lighter dish and minimum counterweight is desirable. However, these calculations show this is not necessarily true. The torque needed for rotation depends on the moment of inertia and if the telescope is balanced about the elevation axis. A light dish with no CW requires that the elevation axis be several meters in front of the dish (8-9m) in order to be balanced. This is not practical from a structural point of view. If the elevation axis is only 2m in front of the dish and there is no counterweight then the telescope will be unbalanced and the toruqes required will be very high - much higher than the torques needed only to overcome inertia. A heavy dish though can act as its own counterweight and the elevation axis only has to be 2-3m in front …
Date: December 18, 2009
Creator: Guarino, V. J.
Object Type: Report
System: The UNT Digital Library
Delineating Rearrangements in Single Yeast Artificial Chromosomes by Quantitative DNA Fiber Mapping (open access)

Delineating Rearrangements in Single Yeast Artificial Chromosomes by Quantitative DNA Fiber Mapping

Cloning of large chunks of human genomic DNA in recombinant systems such as yeast or bacterial artificial chromosomes has greatly facilitated the construction of physical maps, the positional cloning of disease genes or the preparation of patient-specific DNA probes for diagnostic purposes. For this process to work efficiently, the DNA cloning process and subsequent clone propagation need to maintain stable inserts that are neither deleted nor otherwise rearranged. Some regions of the human genome; however, appear to have a higher propensity than others to rearrange in any host system. Thus, techniques to detect and accurately characterize such rearrangements need to be developed. We developed a technique termed 'Quantitative DNA Fiber Mapping (QDFM)' that allows accurate tagging of sequence elements of interest with near kilobase accuracy and optimized it for delineation of rearrangements in recombinant DNA clones. This paper demonstrates the power of this microscopic approach by investigating YAC rearrangements. In our examples, high-resolution physical maps for regions within the immunoglobulin lambda variant gene cluster were constructed for three different YAC clones carrying deletions of 95 kb and more. Rearrangements within YACs could be demonstrated unambiguously by pairwise mapping of cosmids along YAC DNA molecules. When coverage by YAC clones was …
Date: September 18, 2009
Creator: Weier, Heinz-Ulrich G.; Greulich-Bode, Karin M.; Wu, Jenny & Duell, Thomas
Object Type: Report
System: The UNT Digital Library
Demonstration of Datacenter Automation Software and Hardware (DASH) at the California Franchise Tax Board (open access)

Demonstration of Datacenter Automation Software and Hardware (DASH) at the California Franchise Tax Board

Control software and wireless sensors designed for closed-loop, monitoring and control of IT equipment's inlet air temperatures in datacenters were evaluated and tested while other datacenter cooling best practices were implemented. The controls software and hardware along with each best practice were installed sequentially and evaluated using a measurement and verification procedure between each measure. The results show that the overall project eliminates 475,239 kWh per year, which is 21.3percent of the baseline energy consumption of the data center. The total project, including the best practices will save $42,772 per year and cost $134,057 yielding a simple payback of 3.1 years. However, the control system alone eliminates 59.6percent of the baseline energy used to move air in the datacenter and 13.6percent of the baseline cooling energy, which is 15.2percent of the baseline energy consumption (see Project Approach, Task 1, below, for additional information) while keeping temperatures substantially within the limits recommended by ASHRAE. Savings attributed to the control system are $30,564 per year with a cost $56,824 for a simple payback of 1.9 years.
Date: December 18, 2009
Creator: Bell, Geoffrey C. & Federspiel, Clifford
Object Type: Report
System: The UNT Digital Library
A detailed kinetic modeling study of toluene oxidation in a premixed laminar flame (open access)

A detailed kinetic modeling study of toluene oxidation in a premixed laminar flame

An improved chemical kinetic model for the toluene oxidation based on experimental data obtained in a premixed laminar low-pressure flame with vacuum ultraviolet (VUV) photoionization and molecular beam mass spectrometry (MBMS) techniques has been proposed. The present mechanism consists of 273 species up to chrysene and 1740 reactions. The rate constants of reactions of toluene, decomposition, reaction with oxygen, ipso-additions and metatheses with abstraction of phenylic H-atom are updated; new pathways of C{sub 4} + C{sub 2} species giving benzene and fulvene are added. Based on the experimental observations, combustion intermediates such as fulvenallene, naphtol, methylnaphthalene, acenaphthylene, 2-ethynylnaphthalene, phenanthrene, anthracene, 1-methylphenanthrene, pyrene and chrysene are involved in the present mechanism. The final toluene model leads to an overall satisfactory agreement between the experimentally observed and predicted mole fraction profiles for the major products and most combustion intermediates. The toluene depletion is governed by metathese giving benzyl radicals, ipso-addition forming benzene and metatheses leading to C{sub 6}H{sub 4}CH{sub 3} radicals. A sensitivity analysis indicates that the unimolecular decomposition via the cleavage of a C-H bond has a strong inhibiting effect, while decomposition via C-C bond breaking, ipso-addition of H-atom to toluene, decomposition of benzyl radicals and reactions related to C{sub 6}H{sub …
Date: December 18, 2009
Creator: Tian, Zhenyu; Pitz, William J.; Fournet, Rene; Glaude, Pierre-Alexander & Battin-Leclerc, Frederique
Object Type: Article
System: The UNT Digital Library
Development of a Hydrogen and Deuterium Polarized Gas Target for Application in Storage Rings (open access)

Development of a Hydrogen and Deuterium Polarized Gas Target for Application in Storage Rings

The exploration of spin degrees of freedom in nuclear and high-energy interactions requires the use of spin-polarized projectiles and/or spin-polarized targets. During the last two decades, the use of external beams from cyclotrons has to a large extent been supplanted by use of circulating beams stored in storage rings. In these experiments, the circulating particles pass millions of times through targets internal to the ring. Thus the targets need to be very thin to avoid beam loss by scattering out of the acceptance aperture of the ring.
Date: June 18, 2009
Creator: Haeberli, Willy
Object Type: Report
System: The UNT Digital Library
Development Of Sustainable Biobased Products And Bioenergy In Cooperation With The Midwest Consortium For Sustainable Biobased Products And Energy (open access)

Development Of Sustainable Biobased Products And Bioenergy In Cooperation With The Midwest Consortium For Sustainable Biobased Products And Energy

Collaborative efforts of Midwest Consortium have been put forth to add value to distiller's grains by further processing them into fermentable sugars, ethanol, and a protein rich co-product consistent with a pathway to a biorenewables industry (Schell et al, 2008). These studies were recently published in the enclosed special edition (Volume 99, Issue 12) of Bioresource Technology journal. Part of them have demonstrated the utilization of distillers grains as additional feedstock for increased ethanol production in the current dry grind process (Kim et al., 2008a, b; Dien et al.,2008, Ladisch et al., 2008a, b). Results showed that both liquid hot water (LHW) pretreatment and ammonia fiber expansion (AFEX) were effective for enhancing digestibility of distiller's grains. Enzymatic digestion of distiller's grains resulted in more than 90% glucose yield under standard assay conditions, although the yield tends to drop as the concentration of dry solids increases. Simulated process mass balances estimated that hydrolysis and fermentation of distillers grains can increase the ethanol yield by 14% in the current dry milling process (Kim et al., 2008c). Resulting co-products from the modified process are richer in protein and oil contents than conventional distiller's grains, as determined both experimentally and computationally. Other research topics …
Date: March 18, 2009
Creator: Ladisch, Michael & Woodson, Randy
Object Type: Report
System: The UNT Digital Library
DNA repair efficiency in germ cells and early mouse embryos and consequences for radiation-induced transgenerational genomic damage (open access)

DNA repair efficiency in germ cells and early mouse embryos and consequences for radiation-induced transgenerational genomic damage

Exposure to ionizing radiation and other environmental agents can affect the genomic integrity of germ cells and induce adverse health effects in the progeny. Efficient DNA repair during gametogenesis and the early embryonic cycles after fertilization is critical for preventing transmission of DNA damage to the progeny and relies on maternal factors stored in the egg before fertilization. The ability of the maternal repair machinery to repair DNA damage in both parental genomes in the fertilizing egg is especially crucial for the fertilizing male genome that has not experienced a DNA repair-competent cellular environment for several weeks prior to fertilization. During the DNA repair-deficient period of spermatogenesis, DNA lesions may accumulate in sperm and be carried into the egg where, if not properly repaired, could result in the formation of heritable chromosomal aberrations or mutations and associated birth defects. Studies with female mice deficient in specific DNA repair genes have shown that: (i) cell cycle checkpoints are activated in the fertilized egg by DNA damage carried by the sperm; and (ii) the maternal genotype plays a major role in determining the efficiency of repairing genomic lesions in the fertilizing sperm and directly affect the risk for abnormal reproductive outcomes. There …
Date: January 18, 2009
Creator: Marchetti, Francesco & Wyrobek, Andrew J.
Object Type: Article
System: The UNT Digital Library
Effect of temperature on the complexation of Uranium(VI) with fluoride in aqueous solutions (open access)

Effect of temperature on the complexation of Uranium(VI) with fluoride in aqueous solutions

Complexation of U(VI) with fluoride at elevated temperatures in aqueous solutions was studied by spectrophotometry. Four successive complexes, UO{sub 2}F{sup +}, UO{sub 2}F{sub 2}(aq), UO{sub 2}F{sub 3}{sup -}, and UO{sub 2}F{sub 4}{sup 2-}, were identified, and the stability constants at 25, 40, 55, and 70 C were calculated. The stability of the complexes increased as the temperature was elevated. The enthalpies of complexation at 25 C were determined by microcalorimetry. Thermodynamic parameters indicate that the complexation of U(VI) with fluoride in aqueous solutions at 25 to 70 C is slightly endothermic and entropy-driven. The Specific Ion Interaction (SIT) approach was used to obtain the thermodynamic parameters of complexation at infinite dilution. Structural information on the U(VI)/fluoride complexes was obtained by extended X-ray absorption fine structure spectroscopy.
Date: May 18, 2009
Creator: Tian, Guoxin & Rao, Linfeng
Object Type: Article
System: The UNT Digital Library
Effects of non-equilibrium particle distributions in deuterium-tritium burning (open access)

Effects of non-equilibrium particle distributions in deuterium-tritium burning

We investigate the effects of non-equilibrium particle distributions resulting from rapid deuterium-tritium burning in plasmas using a Fokker-Planck code that incorporates small-angle Coulomb scattering, Brehmsstrahlung, Compton scattering, and thermal-nuclear burning. We find that in inertial confinement fusion environments, deviations away from Maxwellian distributions for either deuterium or tritium ions are small and result in 1% changes in the energy production rates. The deuterium and tritium effective temperatures are not equal, but differ by only about 2.5% near the time of peak burn rate. Simulations with high Z (Xe) dopants show that the dopant temperature closely tracks that of the fuel. On the other hand, fusion product ion distributions are highly non-Maxwellian, and careful treatments of energy-exchange between these ions and other particles is important for determining burn rates.
Date: August 18, 2009
Creator: Michta, D; Graziani, F; Pruet, J & Luu, T
Object Type: Article
System: The UNT Digital Library
Electronic Structure of Transition Metal Clusters, Actinide Complexes and Their Reactivities (open access)

Electronic Structure of Transition Metal Clusters, Actinide Complexes and Their Reactivities

This is a continuing DOE-BES funded project on transition metal and actinide containing species, aimed at the electronic structure and spectroscopy of transition metal and actinide containing species. While a long term connection of these species is to catalysis and environmental management of high-level nuclear wastes, the immediate relevance is directly to other DOE-BES funded experimental projects at DOE-National labs and universities. There are a number of ongoing gas-phase spectroscopic studies of these species at various places, and our computational work has been inspired by these experimental studies and we have also inspired other experimental and theoretical studies. Thus our studies have varied from spectroscopy of diatomic transition metal carbides to large complexes containing transition metals, and actinide complexes that are critical to the environment. In addition, we are continuing to make code enhancements and modernization of ALCHEMY II set of codes and its interface with relativistic configuration interaction (RCI). At present these codes can carry out multi-reference computations that included up to 60 million configurations and multiple states from each such CI expansion. ALCHEMY II codes have been modernized and converted to a variety of platforms such as Windows XP, and Linux. We have revamped the symbolic CI code …
Date: July 18, 2009
Creator: Balasubramanian, Krishnan
Object Type: Report
System: The UNT Digital Library