This study is for in-situ investigation of chemical bonding and molecular structure of low z-elements and simple molecular solids at high pressures and temperatures using 3rd-generation synchrotron x-ray diffraction. To understand the contribution of the empty d-electron orbital of Mg in relation to the formation of molecular solids like MgO, which is one of the important Earth lower mantle materials and MgB{sub 2}, which has recently been the focus of intense superconducting material research, we have performed double-sided laser heating experiments using a diamond anvil cell (DAC). Understanding the structural stability and the formation of the above Mg-compounds requires studying Mg itself as well as the relevant compounds. BL10XU at the Spring-8 was used to study phase stability and make accurate equation of state (EOS) determinations of Mg coupled with external heating and the double-sided laser heating technique. Monochromatic x-ray at 30 keV (0.4135 {angstrom}) was focused to about 40 {micro}m at the sample and the diffracted x-ray were recorded using a high-resolution image plate (3000 x 3000 pixels with a 0.1 mm resolution per pixel). EOS parameters for hcp and bcc Mg were determined by fitting to a Birch-Murnaghan equation. An isothermal compression of Mg at 300 K up …

Version 3 of the Hadley Centre Atmospheric Model (HadAM3) has been used to demonstrate one means of comparing a general circulation model with observations for a specific climate perturbation, namely the strong 1997/98 El Nino. This event was characterized by the collapse of the tropical Pacific's Walker circulation, caused by the lack of a zonal sea surface temperature gradient during the El Nino. Relative to normal years, cloud altitudes were lower in the western portion of the Pacific and higher in the eastern portion. HadAM3 likewise produced the observed collapse of the Walker circulation, and it did a reasonable job of reproducing the west/east cloud structure changes. This illustrates that the 1997/98 El Nino serves as a useful means of testing cloud-climate interactions in climate models.

As part of a verification test program for seismic analysis computer codes for Nuclear Power Plant (NPP) structures, the Nuclear Power Engineering Corporation (NUPEC) of Japan has conducted a series of field model tests to address the dynamic cross interaction (DCI) effect on the seismic response of NPP structures built in close proximity to each other. The program provided field data to study the methodologies commonly associated with seismic analyses considering the DCI effect. As part of a collaborative program between the United States and Japan on seismic issues related to NPP applications, the U.S. Nuclear Regulatory Commission sponsored a program at Brookhaven National Laboratory (BNL) to perform independent seismic analyses which applied common analysis procedures to predict the building response to recorded earthquake events for the test models with DCI effect. In this study, two large-scale DCI test model configurations were analyzed: (1) twin reactor buildings in close proximity and (2) adjacent reactor and turbine buildings. This paper describes the NUPEC DCI test models, the BNL analysis using the SASSI 2000 program, and comparisons between the BNL analysis results and recorded field responses. To account for large variability in the soil properties, the conventional approach of computing seismic responses …

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In our quest for accurate linear scaling first-principles molecular dynamics methods for pseudopotential DFT calculations, we investigate the accuracy of real-space grid approaches, with finite differences and spherical localization regions. We examine how the positions of the localization centers affect the accuracy and the convergence rate of the optimization process. In particular we investigate the accuracy of the atomic forces computation compared to the standard O(N{sup 3}) approach. We show the exponential decay of the error on the energy and forces with the size of the localization regions for a variety of realistic physical systems. We propose a new algorithm to automatically adapt the localization centers during the ground state computation which allows for molecular dynamics simulations with diffusion processes. The combination of algorithms proposed lead to a genuine linear scaling First-Principles Molecular Dynamics method with controlled accuracy. We illustrate our approach with examples of microcanonical molecular dynamics with localized orbitals.

Plasma polarization spectroscopy work done by our group since the 3rd US-Japan PPS Workshop is overviewed. Theoretically, the polarization dependence on various electron distribution functions for He-like, Ne-like, and Ni-like x-ray transitions for a wide range of Z has been investigated. In particular, this study was focused on the polarization dependence for monoenergetic and steep electron distribution functions. The diagnostically important spectral lines and features of K-, L-, and M-shell ions were identified which can be used in x-ray spectropolarimetry of plasma. Importance of polarization-sensitive LLNL Electron Beam Ion Trap data is emphasized. The results of the UNR polarization-sensitive Ti and Mo x-pinch experiments are discussed.

Growing interest and exploration dollars within the geothermal sector have paved the way for increasingly sophisticated suites of geophysical and geochemical tools and methodologies. The efforts to characterize and assess known geothermal fields and find new, previously unknown resources has been aided by the advent of higher spatial resolution airborne geophysics (e.g. aeromagnetics), development of new seismic processing techniques, and the genesis of modern multi-dimensional fluid flow and structural modeling algorithms, just to name a few. One of the newest techniques on the scene, is hyperspectral imaging. Really an optical analytical geochemical tool, hyperspectral imagers (or imaging spectrometers as they are also called), are generally flown at medium to high altitudes aboard mid-sized aircraft and much in the same way more familiar geophysics are flown. The hyperspectral data records a continuous spatial record of the earth's surface, as well as measuring a continuous spectral record of reflected sunlight or emitted thermal radiation. This high fidelity, uninterrupted spatial and spectral record allows for accurate material distribution mapping and quantitative identification at the pixel to sub-pixel level. In volcanic/geothermal regions, this capability translates to synoptic, high spatial resolution, large-area mineral maps generated at time scales conducive to both the faster pace of …

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Numerical weather prediction (NWP) models and atmospheric dispersion models rely on parameterizations of planetary boundary layer height. In the case of a stable boundary layer, errors in boundary layer height estimation can result in gross errors in boundary-layer evolution and in prediction of turbulent mixing within the boundary layer. We use large-eddy simulations (LES) of moderately stable boundary layers to characterize the effects of various physical processes on stable boundary layers. The stable boundary layer height is assumed to be a function of surface friction velocity, geostrophic wind, Monin-Obukhov length, and the strength of the temperature inversion atop the stable boundary layer. This temperature inversion induces gravity waves with a frequency determined by the strength of the temperature inversion.

Big computers are icons: symbols of the culture, and of the larger computing infrastructure that exists at Lawrence Livermore. Through the collective effort of Laboratory personnel, they enable scientific discovery and engineering development on an unprecedented scale. For more than three decades, the Computation Directorate has supplied the big computers that enable the science necessary for Laboratory missions and programs. Livermore supercomputing is uniquely mission driven. The high-fidelity weapon simulation capabilities essential to the Stockpile Stewardship Program compel major advances in weapons codes and science, compute power, and computational infrastructure. Computation's activities align with this vital mission of the Department of Energy. Increasingly, non-weapons Laboratory programs also rely on computer simulation. World-class achievements have been accomplished by LLNL specialists working in multi-disciplinary research and development teams. In these teams, Computation personnel employ a wide array of skills, from desktop support expertise, to complex applications development, to advanced research. Computation's skilled professionals make the Directorate the success that it has become. These individuals know the importance of the work they do and the many ways it contributes to Laboratory missions. They make appropriate and timely decisions that move the entire organization forward. They make Computation a leader in helping LLNL achieve …

Marine Corp Recruit Depot (MCRD), Parris Island, SC, home of the Easter Recruiting Region Marine Corp Boot Camp, found itself in a situation common to Department of Defense (DOD) facilities. It had to deal with several different types of installed energy-related control systems that could not talk to each other. This situation was being exacerbated by the installation of a new and/or unique type of control system for every new building being constructed or older facility that was being upgraded. The Wastewater Treatment Facility (WWTF) and lift station controls were badly in need of a thorough inspection and a new Supervisory Control and Data Acquisition (SCADA) system upgrade to meet environmental, safety, manpower, and maintenance concerns. A project was recently completed to implement such a wastewater treatment SCADA upgrade, which is compatible with other upgrades to the energy monitoring and control systems for Parris Island buildings and the Pacific Northwest National Laboratory (PNNL) Decision Support for Operations and Maintenance (DSOM) system installed at the Central Energy Plant (CEP). This project included design, specification, procurement, installation, and testing an upgraded SCADA alarm, process monitoring, and display system; and training WWTF operators in its operation. The ultimate goal of this and the …

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A detailed chemical kinetic mechanism has been used to simulate ignition delay times recorded by a number of experimental shock tube studies over the temperature range 900 {le} T {le} 1800 K, in the pressure range 0.75-40 atm and in the equivalence ratio range 0.5 {le} {phi} {le} 2.0. Flame speed measurements at 1 atm in the equivalence ratio range 0.4 {le} {phi} {le} 1.8 have also been simulated. Both of these data sets, particularly those recorded at high pressure, are of particular importance in validating a kinetic mechanism, as internal combustion engines operate at elevated pressures and temperatures and rates of fuel oxidation are critical to efficient system operation. Experiments in which reactant, intermediate and product species were quantitatively recorded, versus temperature in a jet-stirred reactor (JSR) and versus time in a flow reactor are also simulated. This data provide a stringent test of the kinetic mechanism as it must reproduce accurate quantitative profiles for all reactant, intermediate and product species. The JSR experiments were performed in the temperature range 1000-1110 K, in the equivalence ratio range 0.5 {le} {phi} {le} 4.0, at a pressure of 5 atm. These experiments are complemented by those carried out in a flow …

As Kraft pulp mills move toward minimum impact manufacturing, one of the most difficult challenges is the development of strategies for dealing effectively with buildup, carryover, and recovery of cationic and anionic non-process elements (NPEs). Even at low concentrations, NPEs present a serious concern due to scaling and other reactions caused by Ca, Mg, Mn, Fe, Cu, phosphates, silicates, and aluminates. The drivers behind NPE removal include environmental regulatory issues (e.g., Mn), scale formation, reduced bleaching efficiency, and corrosion. Before closure can be achieved in the bleach cycle, methods must be developed for efficient and cost-effective removal of NPEs from bleach filtrate streams. To be commercially viable, a highly selective, high-capacity, and regenerable media must be developed. In addition, limited prefiltration and high resistance to attrition of exchange material will significantly reduce costs, which is key to widespread commercial application. This project accurately determined the chemical composition of a Weyerhauser bleach plant effluent in the Eop, D0, and D1 stages. Due to environmental regulatory concerns, Mn was the principal target of this study. Mn was found to be present in these samples in the range of 0.16 to 3.97 ppm. The Mn was found to be in the divalent oxidation …

Experimental data that exhibits a continuous-wave, second-harmonic intensity threshold (15 kW/cm{sup 2}) that causes two-photon nonlinear absorption which leads to time-dependent photochromic damage in periodically poled KTiOPO{sub 4} is presented and verified through a thermal dephasing model.

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In the Spring of 2003, a series of dispersion field experiments (Joint Urban 2003) were conducted at Oklahoma City. These experiments were complimentary to the URBAN 2000 field studies at Salt Lake City (Allwine, et. al, 2002) in that they will provide a second set of comprehensive field data for evaluation of CFD as well as for other dispersion models. In contrast to the URBAN 2000 experiments that were conducted entirely at night, these new field studies took place during both daytime and nighttime thus including the possibility of convective as well as stable atmospheric conditions. Initially several CFD modeling studies were performed to provide guidance for the experimental team in the selection of release sites and in the deployment of wind and concentration sensors. Also, while meteorological and concentration measurements were taken over the greater Oklahoma City urban area, our CFD calculations were focused on the near field of the release point. The proximity of the source to a large commercial building and to the neighboring buildings several of which have multi-stories, present a significant challenge even for CFD calculations involving grid resolutions as fine as 1 meter. A total of 10 Intensive Observations Periods (IOP's) were conducted within …

We propose the construction of a Silicon Vertex Tracker (VTX) for the PHENIX experiment at RHIC. The VTX will substantially enhance the physics capabilities of the PHENIX central arm spectrometers. Our prime motivation is to provide precision measurements of heavy-quark production (charm and beauty) in A+A, p(d)+A, and polarized p+p collisions. These are key measurements for the future RHIC program, both for the heavy ion program as it moves from the discovery phase towards detailed investigation of the properties of the dense nuclear medium created in heavy ion collisions, and for the exploration of the nucleon spin-structure functions. In addition, the VTX will also considerably improve other measurements with PHENIX. The main physics topics addressed by the VTX are: (1) Hot and dense strongly interacting matter--Potential enhancement of charm production; Open beauty production; Flavor dependence of jet quenching and QCD energy loss; Accurate charm reference for quarkonium; Thermal dilepton radiation; High p{sub T} phenomena with light flavors above 10-15 GeV/c in p{sub T}; and Upsilon spectroscopy in the e{sup +}e{sup -} decay channel. (2) Gluon spin structure of the nucleon--{Delta}G/G with charm; {Delta}G/G with beauty; and x dependence of {Delta}G/G with {gamma}-jet correlations. (3) Nucleon structure in nuclei--Gluon shadowing over …

Laboratory experiments were conducted to determine environmental variables that affect the affinities and persistence of the nerve agent O-ethyl S-(2-diisopropylaminoethyl) methylphosphonothiolate (VX) at dilute concentrations in environmental matrices. Quantitative analyses of VX and its degradation products were performed using LC-MS. Batch hydrolysis experiments demonstrated an increasing hydrolysis rate as pH increased, as shown in previous studies, but also indicated that dissolved aqueous constituents can cause significant differences in the absolute hydrolysis rate. Adsorption isotherms from batch aqueous experiments revealed that VX has a high affinity for hydrophobic organics, a moderate affinity for montmorillonite clay, and a very low affinity for an iron-oxyhydroxide soil mineral, goethite. The adsorption on goethite was increased with the presence of dissolved organic matter in solution. VX degraded rapidly when dried onto goethite, when an inner-sphere complex was forced. No enhanced degradation occurred with goethite in small amounts water. These results suggest that aqueous conditions have important controls on VX adsorption and degradation in the environment and a more mechanistic understanding of these controls is needed in order to enable accurate predictions of its long-term fate and persistence.

Gas desorption and electron emission coefficients were measured for 1 MeV potassium ions incident on stainless steel at grazing angles (between 80 and 88 degrees from normal incidence) using a new gas-electron source diagnostic (GESD). Issues addressed in design and commissioning of the GESD include effects from backscattering of ions at the surface, space-charge limited emission current, and reproducibility of desorption measurements. We find that electron emission coefficients {gamma}{sub e} scale as 1/cos({theta}) up to angles of 86 degrees, where {gamma}{sub e} = 90. Nearer grazing incidence, {gamma}{sub e} is reduced below the 1/cos({theta}) scaling by nuclear scattering of ions through large angles, reaching {gamma}{sub e} = 135 at 88 degrees. Electrons were emitted with a measured temperature of {approx}30 eV. Gas desorption coefficients {gamma}{sub 0} were much larger, of order {gamma}{sub 0} = 10{sub 4}. They also varied with angle, but much more slowly than 1/cos({theta}). From this we conclude that the desorption was not entirely from adsorbed layers of gas on the surface. Two mitigation techniques were investigated: rough surfaces reduced electron emission by a factor of ten and gas desorption by a factor of two; a mild bake to {approx}220 degrees had no effect on electron emission, …

In response to concerns expressed by the California Legislature and the citizenry of the State of California, the State Water Resources Control Board (SWRCB), implemented a program to assess groundwater quality, and provide a predictive capability for identifying areas that are vulnerable to contamination. The program was initiated in response to concern over public supply well closures due to contamination by chemicals such as MtBE from gasoline, and solvents from industrial operations. As a result of this increased awareness regarding groundwater quality, the Supplemental Report of the 1999 Budget Act mandated the SWRCB to develop a comprehensive ambient groundwater-monitoring plan, and led to the initiation of the Ambient Groundwater Monitoring and Assessment (GAMA) Program. The primary objective of the GAMA Program is to assess the water quality and to predict the relative susceptibility to contamination of groundwater resources throughout the state of California. Under the GAMA program, scientists from Lawrence Livermore National Laboratory (LLNL) collaborate with the SWRCB, the U.S. Geological Survey, the California Department of Health Services (DHS), and the California Department of Water Resources (DWR) to implement the groundwater assessment program in cooperation with local water purveyors. In 2001 and 2002, LLNL carried out this vulnerability study in …

There is much interest in the combustion mechanism of organophosphorus compounds (OPCs) due to their role as potential halon replacements in fire suppression. A continuing investigation of the inhibition activity of organophosphorus compounds under a range of equivalence ratios was performed experimentally and computationally, as measured by the burning velocity. Updates to a previous mechanism were made by the addition and modification of reactions in the mechanism for a more complete description of the recombination reactions. In this work, the laminar flame speed is measured experimentally and calculated numerically for a premixed propane/air flame, under a range of equivalence ratios, undoped and doped with dimethyl methylphosphonate (DMMP). A detailed investigation of the catalytic cycles involved in the recombination of key flame radicals is made for two equivalence ratios, lean and rich. From this, the importance of different catalytic cycles involved in the lean versus rich case is discussed. Although the importance of certain cycles is different under different stoichiometries, the OPCs are similarly effective across the range, demonstrating the robustness of OPCs as flame suppressants. In addition, it is shown that the phosphorus compounds are most active in the high temperature region of the flame. This may, in part, explain …

The authors performed a search for the pair production of first-generation leptoquarks using 191 pb{sup -1} of proton-antiproton collision data recorded by the CDF experiment during Run II of the Tevatron. The leptoquarks are sought via their decay into a neutrino and quark, which yields missing transverse energy and several high-E{sub T} jets. Several control regions were studied to check the background estimation from Standard Model sources, with good agreement observed in data. In the leptoquark signal region, 124 events were observed with 118.3 {+-} 14.5 expected from background. Therefore, no evidence for leptoquark production was observed, and limits were set on the cross section times the squared branching ratio. Using the next-to-leading order cross section for leptoquark production, they excluded the mass interval 78 to 117 GeV/c{sup 2} at the 95% confidence level for 100% branching ratio into neutrino plus quark.

This paper describes simulation and experimental results for a 1400A, {+-} 900V peak rated, switch mode power supply for SNS Injection Kicker Magnets. For each magnet (13 m{Omega}, 160{micro}H), the power supply must supply controlled pulses at 60 Hz repetition rate. The pulse current must rise from zero to maximum in less than 1 millisec in a controlled manner, flat top for up to 2 millisec, and should fall in a controlled manner to less than 4A within 500{micro}s. The low current performance during fall time is the biggest challenge in this power supply. The simulation results show that to meet the controlled fall of the current and the current ripple requirements, voltage loop bandwidth of at least 10 kHz and switching frequency of at least 100 kHz are required. To achieve high power high frequency switching with IGBT switches, a series connected topology with three phase shifted (O{sup o}, 60{sup o} & 120{sup o}) converters each with 40 kHz switching frequency (IGBT at 20kHz), has been achieved. In this paper, the circuit topology, relevant system specifications and experimental results that meet the requirements of the power supply are described in detail. A unique six pulse SCR rectifier circuit with …