The last ten years have brought rapid growth in the development and use of three-dimensional (3D) seismic models of earth structure at crustal, regional and global scales. In order to explore the potential for 3D seismic models to contribute to important societal applications, Lawrence Livermore National Laboratory (LLNL) hosted a 'Workshop on Multi-Resolution 3D Earth Models to Predict Key Observables in Seismic Monitoring and Related Fields' on June 6 and 7, 2007 in Berkeley, California. The workshop brought together academic, government and industry leaders in the research programs developing 3D seismic models and methods for the nuclear explosion monitoring and seismic ground motion hazard communities. The workshop was designed to assess the current state of work in 3D seismology and to discuss a path forward for determining if and how 3D earth models and techniques can be used to achieve measurable increases in our capabilities for monitoring underground nuclear explosions and characterizing seismic ground motion hazards. This paper highlights some of the presentations, issues, and discussions at the workshop and proposes a path by which to begin quantifying the potential contribution of progressively refined 3D seismic models in critical applied arenas.

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Despite its ease of use, OpenMP has failed to gain widespread use on large scale systems, largely due to its failure to deliver sufficient performance. Our experience indicates that the cost of initiating OpenMP regions is simply too high for the desired OpenMP usage scenario of many applications. In this paper, we introduce CLOMP, a new benchmark to characterize this aspect of OpenMP implementations accurately. CLOMP complements the existing EPCC benchmark suite to provide simple, easy to understand measurements of OpenMP overheads in the context of application usage scenarios. Our results for several OpenMP implementations demonstrate that CLOMP identifies the amount of work required to compensate for the overheads observed with EPCC. Further, we show that CLOMP also captures limitations for OpenMP parallelization on NUMA systems.

In support of the National Security efforts of LLNL, this project addressed the existing imbalance between dispersion and chemical capabilities of LODI (Lagrangian Operational Dispersion Integrator--the NARAC operational dispersion model). We have demonstrated potentially large effects of atmospheric chemistry on the impact of chemical releases (e.g., industrial chemicals and nerve agents). Prior to our work, LODI could only handle chains of first-order losses (exponential decays) that were independent of time and space, limiting NARAC's capability to respond when reactive chemistry is important. We significantly upgraded the chemistry and aerosol capability of LODI to handle (1) arbitrary networks of chemical reactions, (2) mixing and reactions with ambient species, (3) evaporation and condensation of aerosols, and (4) heat liberated from chemical reactions and aerosol condensation (which can cause a cold and dense plume hugging the ground to rise into the atmosphere, then descend to the ground again as droplets). When this is made operational, it will significantly improve NARAC's ability to respond to terrorist attacks and industrial accidents that involve reactive chemistry, including many chemical agents and toxic industrial chemicals (TICS). As a dual-use, the resulting model also has the potential to be a state-of-the-art air-quality model. Chemical releases are the most …

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Beryllium films are synthesized by a magnetron sputtering technique incorporating in-situ residual stress measurement. Monitoring the stress evolution in real time provides quantitative through-thickness information on the effects of various processing parameters, including sputtering gas pressure and substrate biasing. Specimens produced over a wide range of stress states are characterized via transmission and scanning electron microscopy, and atomic force microscopy, in order to correlate the stress data with microstructure. A columnar grain structure is observed for all specimens, and surface morphology is found to be strongly dependent on processing conditions. Analytical models of stress generation are reviewed and discussed in terms of the observed microstructure.

The Soils and Groundwater – EM-20 Science and Technology Roadmap Project is a U.S. Department of Energy, Office of Environmental Management-funded initiative designed to develop new methods, strategies and technology for characterizing, modeling, remediating, and monitoring soils and groundwater contaminated with metals, radionuclides, and chlorinated organics. This Quality Assurance Project Plan provides the quality assurance requirements and processes that will be followed by EM-20 Roadmap Project staff.

Plutonium possesses the most complicated phase diagram in the periodic table, driven by the complexities of overlapping 5f electron orbitals. Despite the importance of the 5f electrons in defining the structure and physical properties, there is no experimental evidence that these electrons localize to form magnetic moments in pure Pu and the {sup +}{mu}SR measurements included here place an upper limit of <0.001{micro}{sub B} for the magnetic moment on Pu. Instead, a large temperature independent Pauli susceptibility indicates they form narrow conduction bands. Radiation damage from the {alpha}-particle decay of Pu creates numerous defects in the crystal structure which produce a significant temperature dependent magnetic susceptibility {chi}(T), in {alpha}-Pu, {delta}-Pu(4.3at%Ga), and Pu{sub 1-x}Am{sub x} alloys ({delta}-Pu phase). This effect can be removed by thermal annealing above room temperature. By contrast, below 35K the radiation damage is frozen in place permitting the evolution in {chi}(T) with increasing damage to be studied systematically. This leads to a two component model consisting of a Curie-Weiss term and a short-ranged interaction term consistent with disorder induced local moment models. Thus it is shown that self-damage creates localized magnetic moments in previously nonmagnetic plutonium. This effect is greatly magnified in some Pu{sub 1-x}Am{sub x} alloys …

We describe a three Mimostar-2 Monolithic Active PixelSensor (MAPS) sensor telescope prototype with an accompanying readoutsystem incorporating on-the-fly data sparsification. The system has beencharacterized and we report on the measured performance of the sensortelescope and readout system in beam tests conducted both at the AdvancedLight Source (ALS) at Lawrence Berkeley National Laboratory (LBNL) and inthe STAR experiment at the Relativistic Heavy Ion Collider (RHIC). Thiseffort is part of the development and prototyping work that will lead toa vertex detector for the STAR experiment.

The Sustained Spheromak Physics Experiment (SSPX) [E.B. Hooper, et. al., Nuclear Fusion, Vol. 39, No. 7] explores the physics of efficient magnetic field buildup and energy confinement, both essential parts of advancing the spheromak concept. Extending the spheromak formation phase increases the efficiency of magnetic field generation with the maximum edge magnetic field for a given injector current (B/I) from 0.65 T/MA previously to 0.9 T/MA. We have achieved the highest electron temperatures (T{sub e}) recorded for a spheromak with T{sub e} > 500 eV, toroidal magnetic field {approx}1 T and toroidal current ({approx}1 MA) [R.D. Wood, D.N. Hill, H.S. McLean, E.B. Hooper, B.F. Hudson, J.M. Moller, 'Improved magnetic field generation efficiency and higher temperature spheromak plasmas', submitted to Physical Review Letters]. Extending the sustainment phase to > 8 ms extends the period of low magnetic fluctuations (< 1 %) by 50%. The NIMROD 3-D resistive MHD code [C.R. Sovinec, T.A. Gianakon, E.D. Held, S.E. Kruger and D.D. Schnack, The NIMROD Team, Phys. Plasmas 10, 1727 (2003)] reproduces the observed flux amplification {Psi}{sub pol}/{Psi}{sub gun}. Successive gun pulses are demonstrated to maintain the magnetic field in a quasi-steady state against resistive decay. Initial measurements of neutral particle flux in multi-pulse …

Heterogeneous processes hold the key to understanding many problems in biology and atmospheric science. In particular, recent experiments have shown that heterogeneous chemistry at the surface of sea-salt aerosols plays a large role in important atmospheric processes with far reaching implications towards understanding of the fate and transport of aerosolized chemical weapons (i.e. organophosphates such as sarin and VX). Unfortunately, the precise mechanistic details of the simplest surface enhanced chemical reactions remain unknown. Understanding heterogeneous processes also has implications in the biological sciences. Traditionally, it is accepted that enzymes catalyze reactions by stabilizing the transition state, thereby lowering the free energy barrier. However, recent findings have shown that a multitude of phenomena likely contribute to the efficiency of enzymes, such as coupled protein motion, quantum mechanical tunneling, or strong electrostatic binding. The objective of this project was to develop and validate a single computational framework based on first principles simulations using tera-scale computational resources to answer fundamental scientific questions about heterogeneous chemical processes relevant to atmospheric chemistry and biological sciences.

Results from the SSPX spheromak experiment provide strong motivation to add neutral beam injection (NBI) heating. Such auxiliary heating would significantly advance the capability to study the physics of energy transport and pressure limits for the spheromak. This LDRD project develops the physics basis for using NBI to heat spheromak plasmas in SSPX. The work encompasses three activities: (1) numerical simulation to make quantitative predictions of the effect of adding beams to SSPX, (2) using the SSPX spheromak and theory/modeling to develop potential target plasmas suitable for future application of neutral beam heating, and (3) developing diagnostics to provide the measurements needed for transport calculations. These activities are reported in several publications.

A variational symplectic integrator for the guiding-center motion of charged particles in general magnetic fields is developed for long-time simulation studies of magnetized plasmas. Instead of discretizing the differential equations of the guiding-center motion, the action of the guiding-center motion is discretized and minimized to obtain the iteration rules for advancing the dynamics. The variational symplectic integrator conserves exactly a discrete Lagrangian symplectic structure, and has better numerical properties over long integration time, compared with standard integrators, such as the standard and variable time-step fourth order Runge-Kutta methods.

The neutral complexes of two ligands based on the 1-oxo-2-hydroxy-isoquinoline (1,2-HOIQO) motif with group 13 metals (Al, Ga, In) show bright blue-violet luminescence in organic solvents. The corresponding transition can be attributed to ligand-centered singlet emission, characterized by a small Stokes shifts of only a few nm combined with lifetimes in the range between 1-3 ns. The fluorescence efficiency is high, with quantum yields of up to 37% in benzene solution. The crystal structure of one of the indium(III) complexes (trigonal space group R-3, a = b = 13.0384(15) {angstrom}, c = 32.870(8) {angstrom}, ? = {beta} = 90{sup o}, {gamma} = 120{sup o}, V = 4839.3(14) {angstrom}{sup 3}, Z = 6) shows a six-coordinate geometry around the indium center which is close to trigonal-prismatic, with a twist angle between the two trigonal faces of 20.7{sup o}. Time-dependent density functional theory (TD-DFT) calculations (Al and Ga: B3LYP/6-31G(d)); In: B3LYP/LANL2DZ of the fac and mer isomers with one of the two ligands indicate that there is no clear preference for either one of the isomeric forms of the metal complexes. In addition, the metal centers do not have a significant influence on the electronic structure, and as a consequence, on the …

We are applying our recently developed, LDRD-funded computational simulation tool to optimize and develop applications of Fast Ignition (FI) for stockpile stewardship. This report summarizes the work performed during a one-year exploratory research LDRD to develop FI point designs for the National Ignition Facility (NIF). These results were sufficiently encouraging to propose successfully a strategic initiative LDRD to design and perform the definitive FI experiment on the NIF. Ignition experiments on the National Ignition Facility (NIF) will begin in 2010 using the central hot spot (CHS) approach, which relies on the simultaneous compression and ignition of a spherical fuel capsule. Unlike this approach, the fast ignition (FI) method separates fuel compression from the ignition phase. In the compression phase, a laser such as NIF is used to implode a shell either directly, or by x rays generated from the hohlraum wall, to form a compact dense ({approx}300 g/cm{sup 3}) fuel mass with an areal density of {approx}3.0 g/cm{sup 2}. To ignite such a fuel assembly requires depositing {approx}20kJ into a {approx}35 {micro}m spot delivered in a short time compared to the fuel disassembly time ({approx}20ps). This energy is delivered during the ignition phase by relativistic electrons generated by the interaction …

Fiber optic grating sensors have been used to measure multi-dimensional strain, pressure, temperature, corrosion and moisture. This paper presents a method of using fiber grating sensors to measure the position and velocity of a very fast event associated with a blast wave. A chirped fiber grating of 50 mm length is placed in a highly energetic material. The action of the shock wave is to destroy the fiber grating as it propagates along it. By using a spectral filter such as a chirped fiber grating in combination with high speed detectors the position and velocity of the shock wave may be determined. A layout of a system used to experimentally verify this technique is described and results presented for two different highly energetic materials.

We show that a simple evolutionary algorithm can optimize a set of mesoscale atmospheric model parameters with respect to agreement between the mesoscale simulation and a limited set of synthetic observations. This is illustrated using the Regional Atmospheric Modeling System (RAMS). A set of 23 RAMS parameters is optimized by minimizing a cost function based on the root mean square (rms) error between the RAMS simulation and synthetic data (observations derived from a separate RAMS simulation). We find that the optimization can be efficient with relatively modest computer resources, thus operational implementation is possible. The optimization efficiency, however, is found to depend strongly on the procedure used to perturb the 'child' parameters relative to their 'parents' within the evolutionary algorithm. In addition, the meteorological variables included in the rms error and their weighting are found to be an important factor with respect to finding the global optimum.

Experiments have been conducted using laser-driven cylindrical hohlraums whose walls are machined from Ta{sub 2}O{sub 5} foams of 100 mg/cc and 4 g/cc densities. Measurements of the radiation temperature demonstrate that the lower density walls produce higher radiation temperatures than the high density walls. This is the first experimental demonstration of the prediction that this would occur [M. D. Rosen and J. H. Hammer, Phys. Rev. E 72, 056403 (2005)]. For high density walls, the radiation front propagates subsonically, and part of the absorbed energy is wasted by the flow kinetic energy. For the lower wall density, the front velocity is supersonic and can devote almost all of the absorbed energy to heating the wall.