For astrophysical applications, as well as modeling laser-produced plasmas, there is a continual need for equation-of-state data over a wide domain of physical conditions. This paper presents algorithmic aspects for computing the Helmholtz free energy of plasma electrons for temperatures spanning from a few Kelvin to several KeV, and densities ranging from essentially isolated ion conditions to such large compressions that most bound orbitals become delocalized. The objective is high precision results in order to compute pressure and other thermodynamic quantities by numerical differentiation. This approach has the advantage that internal thermodynamic self-consistency is ensured, regardless of the specific physical model, but at the cost of very stringent numerical tolerances for each operation. The computational aspects we address in this paper are faced by any model that relies on input from the quantum mechanical spectrum of a spherically symmetric Hamiltonian operator. The particular physical model we employ is that of INFERNO; of a spherically averaged ion embedded in jellium. An overview of PURGATORIO, a new implementation of the INFERNO equation of state model, is presented. The new algorithm emphasizes a novel decimation scheme for automatically resolving the structure of the continuum density of states, circumventing limitations of the pseudo-R matrix …

Ion-optics calculations were performed for a new ion source and injection beam line. This source, which can accept both solid and gaseous targets, will be installed onto the 1-MV BioAMS spectrometer at the Center for Accelerator Mass Spectrometry, located at Lawrence Livermore National Laboratory and will augment the current LLNL cesium-sputter solid sample ion source. The ion source and its associated injection beam line were designed to allow direct quantification of {sup 14}C/{sup 12}C and {sup 3}H/{sup 1}H isotope ratios from both solid and gaseous targets without the need for isotope switching. Once installed, this source will enable the direct linking of a nanoflow LC system to the spectrometer to provide for high-throughput LC-AMS quantitation from a continuous flow. Calculations show that, for small samples, the sensitivity of the gas-accepting ion source could be precision limited but zeptomole quantitation should be feasible.

Coupled modelling of fluid flow and reactive transport ingeothermal systems is challenging because of reservoir conditions such ashigh temperatures, elevated pressures and sometimes high salinities ofthe formation fluids. Thermal hydrological-chemical (THC) codes, such asFRACHEM and TOUGHREACT, have been developed to evaluate the long-termhydrothermal and chemical evolution of exploited reservoirs. In thisstudy, the two codes were applied to model the same geothermal reservoir,to forecast reservoir evolution using respective thermodynamic andkinetic input data. A recent (unreleased) TOUGHREACT version allows theuse of either an extended Debye-Hu?ckel or Pitzer activity model forcalculating activity coefficients, while FRACHEM was designed to use thePitzer formalism. Comparison of models results indicate that differencesin thermodynamic equilibrium constants, activity coefficients andkinetics models can result in significant differences in predictedmineral precipitation behaviour and reservoir-porosity evolution.Differences in the calculation schemes typically produce less differencein model outputs than differences in input thermodynamic and kineticdata, with model results being particularly sensitive to differences inion-interaction parameters for highsalinity systems.

We investigate the potential for CO2 monitoring in thenear-surface environment as an approach to exploration for hiddengeothermal systems. Numerical simulations of CO2 migration from a modelhidden geothermal system show that CO2 concentrations can reach highlevels in the shallow subsurface even for relatively low CO2 fluxes.Therefore, subsurface measurements offer an advantage over above-groundmeasurements which are affected by winds that rapidly disperse CO2. Tomeet the challenge of detecting geothermal CO2 emissions within thenatural background variability of CO2, we propose an approach thatintegrates available detection and monitoring techniques with statisticalanalysis and modeling.

The initial multi-mode interfacial velocity and density perturbations present at the onset of a small Atwood number, incompressible, miscible, Rayleigh-Taylor instability-driven mixing layer have been quantified using a combination of experimental techniques. The streamwise interfacial and spanwise interfacial perturbations were measured using high-resolution thermocouples and planar laser-induced fluorescence (PLIF), respectively. The initial multi-mode streamwise velocity perturbations at the two-fluid density interface were measured using particle-image velocimetry (PIV). It was found that the measured initial conditions describe an initially anisotropic state, in which the perturbations in the streamwise and spanwise directions are independent of one another. The evolution of various fluctuating velocity and density statistics, together with velocity and density variance spectra, were measured using PIV and high-resolution thermocouple data. The evolution of the velocity and density statistics is used to investigate the early-time evolution and the onset of strongly-nonlinear, transitional dynamics within the mixing layer. The early-time evolution of the density and vertical velocity variance spectra indicate that velocity fluctuations are the dominant mechanism driving the instability development. The implications of the present experimental measurements on the initialization of Reynolds-averaged turbulent transport and mixing models and of direct and large-eddy simulations of Rayleigh-Taylor instability-induced turbulence are discussed.

Regardless of the form of restructuring, deregulatedelectricity industries share one common feature: the absence of anysignificant, rapid demand-side response to the wholesale (or, spotmarket) price. For a variety of reasons, most electricity consumers stillpay an average cost based regulated retail tariff held over from the eraof vertical integration, even as the retailers themselves are oftenforced to purchase electricity at volatile wholesale prices set in openmarkets. This results in considerable price risk for retailers, who aresometimes additionally forbidden by regulators from signing hedgingcontracts. More importantly, because end-users do not perceive real-time(or even hourly or daily) fluctuations in the wholesale price ofelectricity, they have no incentive to adjust their consumptionaccordingly. Consequently, demand for electricity is highly inelastic,which together with the non storability of electricity that requiresmarket clearing over very short time steps spawn many other problemsassociated with electricity markets, such as exercise of market power andprice volatility. Indeed, electricity generation resources can bestretched to the point where system adequacy is threatened. Economictheory suggests that even modest price responsiveness can relieve thestress on generation resources and decrease spot prices. To quantify thiseffect, actual generator bid data from the New York control area is usedto construct supply stacks and intersect them with demand curves …

None

Reduction of the uranium metallocene,[eta5-1,2,4-(Me3C)3C5H2]2UCl2 (1), Cp'2UCl2, in the presence of2,2'-bipyridyl and sodium naphthalene gives the dark green metallocenecomplex, Cp'2U(bipy) (6), which reacts with p-tolylazide orpyridine-N-oxide to give Cp'2U=N(p-tolyl) (7) or Cp'2U(O)(py) (8),respectively. The Lewis acid, BPh3, precipitates Ph3B(py) and gives thebase-free oxo, Cp'2UO (10), which crystallizes from pentane. Theoxometallocene 10 behaves as a nucleophile with Me3SiX reagents but itdoes not exhibit cycloaddition behavior with acetylenes, suggesting thatthe polar resonance structure, Cp'2U+-O- dominates the double bondresonance structure Cp'2U=O.

An initial investigation into the potential environmental impacts of CO2 sequestration in unmineable coal seams has been conducted, focusing on changes in the produced water during enhanced coalbed methane (ECBM) production using a CO2 injection process (CO2-ECBM). Two coals have been used in this study, the medium volatile bituminous Upper Freeport coal (APCS 1) of the Argonne Premium Coal Samples series, and an as-mined Pittsburgh #8 coal, which is a high volatile bituminous coal. Coal samples were reacted with either synthetic produced water or field collected produced water and gaseous carbon dioxide at 40 οC and 50 bar to evaluate the potential for mobilizing toxic metals during CO2-ECBM/sequestration. Microscopic and x-ray diffraction analysis of the post-reaction coal samples clearly show evidence of chemical reaction, and chemical analysis of the produced water shows substantial changes in composition. These results suggest that changes to the produced water chemistry and the potential for mobilizing toxic trace elements from coalbeds are important factors to be considered when evaluating deep, unmineable coal seams for CO2 sequestration.

Testing forms a critical part of the development process for large-scale software, and there is growing need for automated tools that can read, represent, analyze, and transform the application's source code to help carry out testing tasks. However, the support required to compile applications written in common general purpose languages is generally inaccessible to the testing research community. In this paper, we report on an extensible, open-source compiler infrastructure called ROSE, which is currently in development at Lawrence Livermore National Laboratory. ROSE specifically targets developers who wish to build source-based tools that implement customized analyses and optimizations for large-scale C, C++, and Fortran90 scientific computing applications (on the order of a million lines of code or more). However, much of this infrastructure can also be used to address problems in testing, and ROSE is by design broadly accessible to those without a formal compiler background. This paper details the interactions between testing of applications and the ways in which compiler technology can aid in the understanding of those applications. We emphasize the particular aspects of ROSE, such as support for the general analysis of whole programs, that are particularly well-suited to the testing research community and the scale of the …

The photodissociation dynamics of small I{sup -}(H{sub 2}O){sub n} (n = 2-5) clusters excited to their charge-transfer-to-solvent (CTTS) states have been studied using photofragment coincidence imaging. Upon excitation to the CTTS state, two photodissociation channels were observed. The major channel ({approx}90%) is a 2-body process forming neutral I + (H{sub 2}O){sub n} photofragments, and the minor channel is a 3-body process forming I + (H{sub 2}O){sub n-1} + H{sub 2}O fragments. Both process display translational energy (P(E{sub T})) distributions peaking at E{sub T} = 0 with little available energy partitioned into translation. Clusters excited to the detachment continuum rather than to the CTTS state display the same two channels with similar P(E{sub T}) distributions. The observation of similar P(E{sub T}) distributions from the two sets of experiments suggests that in the CTTS experiments, I atom loss occurs after autodetachment of the excited (I(H{sub 2}O){sub n}{sup -})* cluster, or, less probably, that the presence of the excess electron has little effect on the departing I atom.

Optical diagnostics are currently being designed to analyze high-energy density physics experiments at the National Ignition Facility (NIF). Two independent line-imaging Velocity Interferometer System for Any Reflector (VISAR) interferometers have been fielded to measure shock velocities, breakout times, and emission of targets having sizes of 1–5 mm. An 8-inch-diameter, fused silica triplet lens collects light at f/3 inside the 30-foot-diameter NIF vacuum chamber. VISAR recordings use a 659.5-nm probe laser. By adding a specially coated beam splitter to the interferometer table, light at wavelengths from 540 to 645 nm is spilt into a thermal-imaging diagnostic. Because fused silica lenses are used in the first triplet relay, the intermediate image planes for different wavelengths separate by considerable distances. A corrector lens on the interferometer table reunites these separated wavelength planes to provide a good image. Thermal imaging collects light at f/5 from a 2-mm object placed at Target Chamber Center (TCC). Streak cameras perform VISAR and thermal-imaging recording. All optical lenses are on kinematic mounts so that pointing accuracy of the optical axis may be checked. Counter-propagating laser beams (orange and red) are used to align both diagnostics. The red alignment laser is selected to be at the 50 percent reflection …

A Plesset-type treatment [J. Appl. Phys. 25, 96 (1954)] is used to assess the effects of contiguous density gradients at an accelerating spherical classical interface on Rayleigh-Taylor and Bell-Plesset perturbation growth. Analytic expressions are obtained that describe enhanced Rayleigh-Taylor instability growth from contiguous density gradients aligned with the acceleration and which increase the effective Atwood number of the perturbed interface. A new pathway for geometric amplification of surface perturbations on an accelerating interface with contiguous density gradients is identified. A resonance condition between the density-gradient scalelength and the radius of the interface is also predicted based on a linearized analysis of Bernoulli's equation, potentially leading to enhanced perturbation growth. Comparison of the analytic treatment with detailed two-dimensional single-mode growth-factor simulations shows good agreement for low-mode numbers where the effects of spherical geometry are most manifested.

We propose a simple formula for fitting the electron mean free paths in solids both at high and at low electron energies. The free-electron-gas approximation used for predicting electron mean free paths is no longer valid at low energies (E < 50 eV), as the band structure effects become significant at those energies. Therefore we include the results of the band structure calculations in our fit. Finally, we apply the fit to 9 elements and 2 compounds.

None

A drift shadow is an area immediately beneath an undergroundvoidthat, in theory, will be relatively drier than the surrounding rockmass. Numerical and analytical models of water flow through unsaturatedrock predict the existence of a drift shadow, but field tests confirmingits existence have yet to be performed. Proving the existence of driftshadows and understanding their hydrologic and transport characteristicscould provide a better understanding of how contaminants move in thesubsurface if released from waste emplacement drifts such as the proposednuclear waste repository at Yucca Mountain, Nevada. We describe the fieldprogram that will be used to investigate the existence of a drift shadowand the corresponding hydrological process at the Hazel-Atlas silica-sandmine located at the Black Diamond Mines Regional Preserve in Antioch,California. The location and configuration of this mine makes it anexcellent site to observe and measure drift shadow characteristics. Themine is located in a porous sandstone unit of the Domengine Formation, anapproximately 230 meter thick series of interbedded Eocene-age shales,coals, and massive-bedded sandstones. The mining method used at the minerequired the development of two parallel drifts, one above the other,driven along the strike of the mined sandstone stratum. Thisconfiguration provides the opportunity to introduce water into the rockmass in the upper drift and …

A thermal-hydrologic-natural-ventilation model is configuredfor simulating temperature, humidity, and condensate distributions in thecoupled domains of the in-drift airspace and the near-field rockmass.Meaningful results are obtained from the model for a practicalapplication in which the beneficial effects of unheated drift sectionsare analyzed. Sensitivity to the axial dispersion coefficient is alsostudied with the model.

We investigate the discretized version of the compact Randall-Sundrum model. By studying the mass eigenstates of the lattice theory, we demonstrate that for warped space, unlike for flat space, the strong coupling scale does not depend on the IR scale and lattice size. However, strong coupling does prevent us from taking the continuum limit of the lattice theory. Nonetheless, the lattice theory works in the manifestly holographic regime and successfully reproduces the most significant features of the warped theory. It is even in some respects better than the KK theory, which must be carefully regulated to obtain the correct physical results. Because it is easier to construct lattice theories than to find exact solutions to GR, we expect lattice gravity to be a useful tool for exploring field theory in curved space.

We present a three-dimensional modeling study of gas flow inthe unsaturated fractured rock of Yucca Mountain. Our objective is toestimate large-scale fracture permeability, using the changes insubsurface pneumatic pressure in response to barometric pressure changesat the land surface. We incorporate the field-measured pneumatic datainto a multiphase flow model for describing the coupled processes ofliquid and gas flow under ambient geothermal conditions. Comparison offield-measured pneumatic data with model-predicted gas pressures is foundto be a powerful technique for estimating the fracture permeability ofthe unsaturated fractured rock, which is otherwise extremely difficult todetermine on the large scales of interest. In addition, this studydemonstrates that the multi-dimensional-flow effect on estimatedpermeability values is significant and should be included whendetermining fracture permeability in heterogeneous fracturedmedia.

A microcalorimeter with event mode capability for time-resolved soft-x-ray spectroscopy, and a high-resolution flat-field EUV spectrometer have been employed at the Livermore EBIT-I electron beam ion trap for observations and wavelength measurements of M1, E2, and M3 decays of long-lived levels in the Ni-like ions Xe{sup 26+}, Cs{sup 27+}, and Ba{sup 28+}. Of particular interest is the lowest excited level, 3d{sup 9}4s {sup 3}D{sub 3}, which can only decay via a magnetic octupole (M3) transition. For this level in Xe an excitation energy of (590.40 {+-} 0.03eV) and a level lifetime of (11.5 {+-} 0.5 ms) have been determined.

This paper extends previous results on nonlinear Schwarz preconditioning ([4]) to unstructured finite element elliptic problems exploiting now nonlocal (but small) subspaces. The non-local finite element subspaces are associated with subdomains obtained from a non-overlapping element partitioning of the original set of elements and are coarse outside the prescribed element subdomain. The coarsening is based on a modification of the agglomeration based AMGe method proposed in [8]. Then, the algebraic construction from [9] of the corresponding non-linear finite element subproblems is applied to generate the subspace based nonlinear preconditioner. The overall nonlinearly preconditioned problem is solved by an inexact Newton method. Numerical illustration is also provided.

DOE-2 building energy simulations were conducted to determine if there were practical architectural and control strategy solutions that would enable electrochromic (EC) windows to significantly improve visual comfort without eroding energy-efficiency benefits. EC windows were combined with overhangs since opaque overhangs provide protection from direct sun which EC windows are unable to do alone. The window wall was divided into an upper and lower aperture so that various combinations of overhang position and control strategies could be considered. The overhang was positioned either at the top of the upper window aperture or between the upper and lower apertures. Overhang depth was varied. EC control strategies were fully bleached at all times, modulated based on incident vertical solar radiation limits, or modulated to meet the design work plane illuminance with daylight. The EC performance was compared to a state-of-the-art spectrally selective low-e window with the same divided window wall, window size, and overhang as the EC configuration. The reference window was also combined with an interior shade which was manually deployed to control glare and direct sun. Both systems had the same daylighting control system to dim the electric lighting. Results were given for south-facing private offices in a typical commercial …

We present a new cubic ({gamma}) Li{sub 3}N phase discovered above 40({+-}5) GPa. Structure and electronic bands are examined at high pressure with synchrotron x-ray diffraction and inelastic x-ray scattering in a diamond anvil cell, and also with first-principles calculations. We observe a dramatic band-gap widening and volume collapse at the phase transition. {gamma}-Li{sub 3}N remains extremely stable and ionic to 200 GPa, with predicted metallization near 8 TPa. The high structural stability, wide band-gap and simple electronic structure of {gamma}-Li{sub 3}N are analogous to that of such lower valence closed-shell solids as NaCl, MgO and Ne, meriting its use as a low-Z internal pressure standard.

The proliferation of nuclear, chemical, and biological weapons (collectively known as weapons of mass destruction, or WMD) and the potential acquisition and use of WMD against the world by terrorists are extremely serious threats to international security. These threats are complex and interrelated. There are myriad routes to weapons of mass destruction--many different starting materials, material sources, and production processes. There are many possible proliferators--threshold countries, rogue states, state-sponsored or transnational terrorists groups, domestic terrorists, and even international crime organizations. Motives for acquiring and using WMD are similarly wide ranging--from a desire to change the regional power balance, deny access to a strategic area, or alter international policy to extortion, revenge, or hate. Because of the complexity of this threat landscape, no single program, technology, or capability--no silver bullet--can solve the WMD proliferation and terrorism problem. An integrated program is needed that addresses the WMD proliferation and terrorism problem from end to end, from prevention to detection, reversal, and response, while avoiding surprise at all stages, with different activities directed specifically at different types of WMD and proliferators. Radiation detection technologies are an important tool in the prevention of proliferation. A variety of new developments have enabled enhanced performance in …