Article on the first principles theory of artificial metal chains on NiAl(110) surface.

This article is a response to an article by M. Adell et al. [Phy. Rev. Lett. 94, 139701 (2005)] about semiconductor-based spintronics research.

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We review several proposals for generation of solitary attosecond pulses using two types of free electron lasers which are envisioned as future light sources for studies of ultra-fast dynamics using soft and hard x-rays.

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Solidification of Aluminum alloys is modeled on uneven surfaces characterized by sinusoidal curves. Wavelengths and amplitudes of these surfaces are varied to study the effect of changing surface topography on fluid flow, macrosegregation and inverse segregation in the solidifying alloy. Solidification is initiated by convective heat removal from the uneven surfaces and simulations are carried out in both vertical and horizontal configurations. Stabilized finite element methods, recently used for modeling solidification in the presence of shrinkage and buoyancy driven flows, are used to discretize and solve the governing transport equations derived by volume averaging. The effect of varying amplitudes and wavelengths is observed in heat transfer, fluid-flow, macrosegregation and inverse segregation processes. In vertical solidification, inverse segregation, that usually occurs at the bottom of the cavities, is studied for different sinusoidal topographies quantified by a particular wavelength and amplitude. The fluid flow here is driven by a combination of shrinkage and thermosolutal buoyancy. Shrinkage driven flow arises due to different densities of solid and liquid phases. During horizontal solidification of an Aluminum alloy from uneven surfaces, thermosolutal buoyancy plays a dominant role in fluid flow and the effect of shrinkage is neglected by assuming the individual phase densities to be …

The Savannah River Site (SRS) and Hanford site are in the process of stabilizing millions of gallons of radioactive waste slurries remaining from production of nuclear materials for the Department of Energy (DOE). The Defense Waste Processing Facility (DWPF) at SRS is currently vitrifying the waste in borosilicate glass while the facilities at the Hanford site are in the design/construction phase. Both processes utilize slurry-fed joule heated melters to vitrify the waste slurries. The rheological properties of the waste slurries limit the total solids content that can be processed by the remote equipment during the pretreatment and melter feed processes. The use of a surface active agent, or surfactant, to increase the solids loading that can be fed to the melters would increase melt rate by reducing the heat load on the melter required to evaporate the water in the feed. The waste slurries are non-Newtonian fluids with rheological properties that were modeled using the Bingham Plastic mod el (this model is typically used by SRNL when studying the DWPF process1).The results illustrate that altering the surface chemistry of the particulates in the waste slurries can lead to a reduction in the yield stress. Dolapix CE64 is an effective surfactant …

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SciDAC has invested heavily in climate change research. We offer a candid opinion as to the impact of the DOE laboratories' SciDAC projects on the upcoming Fourth Assessment Report of the Intergovernmental Panel on Climate Change. As a result of the direct importance of climate change to society, climate change research is highly coordinated at the international level. The Intergovernmental Panel on Climate Change (IPCC) is charged with providing regular reports on the state of climate change research to government policymakers. These reports are the product of thousands of scientists efforts. A series of reviews involving both scientists and policymakers make them among the most reviewed documents produced in any scientific field. The high profile of these reports acts a driver to many researchers in the climate sciences. The Fourth Assessment Report (AR4) is scheduled to be released in 2007. SciDAC sponsored research has enabled the United States climate modeling community to make significant contributions to this report. Two large multi-Laboratory SciDAC projects are directly relevant to the activities of the IPCC. The first, entitled ''Collaborative Design and Development of the Community Climate System Model for Terascale Computers'', has made important software contributions to the recently released third version of …

Interactions between surface and ground water are a key component of the hydrologic budget on the watershed scale. Models that honor these interactions are commonly based on the conductance concept that presumes a distinct interface at the land surface, separating the surface from the subsurface domain. These types of models link the subsurface and surface domains via an exchange flux that depends upon the magnitude and direction of the hydraulic gradient across the interface and a proportionality constant (a measure of the hydraulic connectivity). Because experimental evidence of such a distinct interface is often lacking in field systems, there is a need for a more general coupled modeling approach. A more general coupled model is presented that incorporates a new two-dimensional overland flow simulator into the parallel three-dimensional variable saturated subsurface flow code ParFlow. In ParFlow, the overland flow simulator takes the form of an upper boundary condition and is, thus, fully integrated without relying on the conductance concept. Another important advantage of this approach is the efficient parallelism incorporated into ParFlow, which is efficiently exploited by the overland flow simulator. Several verification and simulation examples are presented that focus on the two main processes of runoff production: excess infiltration …

Hiding communication latency is an important optimization for parallel programs. Programmers or compilers achieve this by using non-blocking communication primitives and overlapping communication with computation or other communication operations. Using non-blocking communication raises two issues: performance and programmability. In terms of performance, optimizers need to find a good communication schedule and are sometimes constrained by lack of full application knowledge. In terms of programmability, efficiently managing non-blocking communication can prove cumbersome for complex applications. In this paper we present the design principles of HUNT, a runtime system designed to search and exploit some of the available overlap present at execution time in UPC programs. Using virtual memory support, our runtime implements demand-driven synchronization for data involved in communication operations. It also employs message decomposition and scheduling heuristics to transparently improve the non-blocking behavior of applications. We provide a user level implementation of HUNT on a variety of modern high performance computing systems. Results indicate that our approach is successful in finding some of the overlap available at execution time. While system and application characteristics influence performance, perhaps the determining factor is the time taken by the CPU to execute a signal handler. Demand driven synchronization at execution time eliminates the …

We performed ab initio quantum chemical studies for the development of intra and intermolecular interaction potentials for formic acid for use in molecular dynamics simulations of formic acid molecular crystal. The formic acid structures considered in the ab initio studies include both the cis and trans monomers which are the conformers that have been postulated as part of chains constituting liquid and crystal phases under extreme conditions. Although the cis to trans transformation is not energetically favored, the trans isomer was found as a component of stable gas-phase species. Our decomposition scheme for the interaction energy indicates that the hydrogen bonded complexes are dominated by the Hartree-Fock forces while parallel clusters are stabilized by the electron correlation energy. The calculated three-body and higher interactions are found to be negligible, thus rationalizing the development of an atom-atom pair potential for formic acid based on high-level ab initio calculations of small formic acid clusters. Here we present an atom-atom pair potential that includes both intra- and inter-molecular degrees of freedom for formic acid. The newly developed pair potential is used to examine formic acid in the condensed phase via molecular dynamics simulations. The isothermal compression under hydrostatic pressure obtained from molecular dynamics …

In Biot's theory of poroelasticity, elastic materials contain connected voids or pores and these pores may be filled with fluids under pressure. The fluid pressure then couples to the mechanical effects of stress or strain applied externally to the solid matrix. Eshelby's formula for the response of a single ellipsoidal elastic inclusion in an elastic whole space to a strain imposed at a distant boundary is a very well-known and important result in elasticity. Having a rigorous generalization of Eshelby's results valid for poroelasticity means that the hard part of Eshelby's work (in computing the elliptic integrals needed to evaluate the fourth-rank tensors for inclusions shaped like spheres, oblate and prolate spheroids, needles and disks) can be carried over from elasticity to poroelasticity--and also thermoelasticity--with only relatively minor modifications. Effective medium theories for poroelastic composites such as rocks can then be formulated easily by analogy to well-established methods used for elastic composites. An identity analogous to Eshelby's classic result has been derived [Physical Review Letters 79:1142-1145 (1997)] for use in these more complex and more realistic problems in rock mechanics analysis. Descriptions of the application of this result as the starting point for new methods of estimation are presented, including …

Large scale molecular dynamics simulations of bulk melts of polar (poly(vinylidene fluoride) (pVDF)) polymers are utilized to study chain conformation and ordering prior to crystallization under cooling. While the late stages of polymer crystallization have been studied in great detail, recent theoretical and experimental evidence indicates that there are important phenomena occurring in the early stages of polymer crystallization that are not understood to the same degree. When the polymer melt is quenched from a temperature above the melting temperature to the crystallization temperature, crystallization does not occur instantaneously. This initial interval without crystalline order is characterized as an induction period. It has been thought of as a nucleation period in the classical theories of polymer crystallization, but recent experiments, computer simulations, and theoretical work suggest that the initial period in polymer crystallization is assisted by a spinodal decomposition type mechanism. In this study we have achieved physically realistic length scales to study early stages of polymer ordering, and show that spinodal-assisted ordering prior to crystallization is operative in polar polymers suggesting general applicability of this process.

To enable high-energy petawatt laser operation we have developed the processing methods and tooling that produced both the world's largest multilayer dielectric reflection grating and the world's highest laser damage resistant gratings. We have successfully delivered the first ever 80 cm aperture multilayer dielectric grating to LLNL's Titan Intense Short Pulse Laser Facility. We report on the design, fabrication and characterization of multilayer dielectric diffraction gratings.

The authors present molecular dynamics simulations of aggregation kinetics in a colloidal suspension modeled as a highly asymmetric binary mixture. Starting from a configuration with largely uncorrelated colloidal particles the system relaxes by coagulation-fragmentation dynamics to a structured state of low-dimensionality clusters with an exponential size distribution. The results show that short range repulsive interactions alone can give rise to so-called cluster phases. For the present model and probably other, more common colloids, the observed clusters appear to be equilibrium phase fluctuations induced by the entropic inter-colloidal attractions.

The authors present a preliminary measurement of the branching fraction and CP-violating parameters S and C for the decay B{sup 0} {yields} {omega}K{sub S}{sup 0}. The data sample corresponds to 232 x 10{sup 6} B{bar B} pairs produced from e{sup +}e{sup -} annihilation at the {Upsilon}(4S) resonance. They measure {Beta}(B{sup 0} {yields} {omega}K{sup 0}) = (5.9 {+-} 1.0 {+-} 0.4) x 10{sup -6}, S = 0.50{sub -0.38}{sup +0.34} {+-} 0.02 and C = -0.56{sub -0.27}{sup +0.29} {+-} 0.03.

The Phenotype MicroArray technology of Biolog, Inc. (Hayward, CA) measures the respiration of cells as a function of time in thousands of microwells simultaneously, and thus provides a high-throughput means of studying cellular phenotypes. The microwells contain compounds involved in a number of biochemical pathways, as well as chemicals that test the sensitivity of cells against antibiotics and stress. While the PM experimental workflow is completely automated, statistical methods to analyze and interpret the data are lagging behind. To take full advantage of the technology, it is essential to develop efficient analytical methods to quantify the information in the complex datasets resulting from PM experiments. We propose the use of statistical growth-curve models to rigorously quantify observed differences in PM experiments, in the context of the growth and metabolism of Yersinia pestis cells grown under different physiological conditions. The information from PM experiments complement genomic and proteomic results and can be used to identify gene function and in drug development. Successful coupling of phenomics results with genomics and proteomics will lead to an unprecedented ability to characterize bacterial function at a systems biology level.

As part of the Next Linear Collider (NLC) collaboration, the NLC structures group at Fermilab has started an R&D program to fabricate NLC accelerator structures in cooperation with commercial companies in order to prepare for mass production of RF structures. To build the Next Linear Collider, thousands accelerator structures containing a million cells are needed. Our primary goal is to explore the feasibility of making these structures in an industrial environment. On the other hand the structure mass production requires ''industrialized''microwave quality control techniques to characterize these structures at different stages of production as efficiently as possible. We developed several automated set-ups based on different RF techniques that are mutually complementary address this problem.

The Defense Waste Processing Facility (DWPF) Savannah River Site is currently immobilizing high level nuclear waste sludge by vitrification in borosilicate glass. The processing strategy involves blending a large batch of sludge into a feed tank, washing the sludge to reduce the amount of soluble species, then processing the large ''sludge batch'' through the DWPF. Each sludge batch is tested by the Savannah River National Laboratory (SRNL) using simulants and tests with samples of the radioactive waste to ''qualify'' the batch prior to processing in the DWPF. The DWPF pretreats the sludge by first acidifying the sludge with nitric and formic acid. The ratio of nitric to formic acid is adjusted as required to target a final glass composition that is slightly reducing (the target is for {approx}20% of the iron to have a valence of two in the glass). The formic acid reduces the mercury in the feed to elemental mercury which is steam stripped from the feed. After a concentration step, the glass former (glass frit) is added as a 50 wt% slurry and the batch is concentrated to approximately 50 wt% solids. The feed slurry is then fed to a joule heated melter maintained at 1150 C. …

The effect of solution annealing temperature on the microstructure and observed corrosion attack mode in Alloy 22 welds was assessed. Specimens were examined in the as-welded state as well as solution annealed for 20 minutes at temperatures ranging from 1075 C to 1300 C. The microstructures of the specimens were first mapped using electron backscatter diffraction to determine the grain structure evolution due to solution annealing. Full recrystallization of the fusion zone was only observed in the 1200 C and 1300 C specimens, although the 1300 C specimen showed abnormal grain growth. As-welded, 1121 C and 1200 C specimens were also subjected to electrochemical testing in a 6 molal NaCl + 0.9 molal KNO{sub 3} environment to initiate crevice corrosion. Examination of the specimen surfaces after corrosion testing showed that in the as-welded specimen, corrosion was present in both the weld dendrites as well as around the secondary phases. However, the specimen solution annealed at 1121 C showed corrosion only at secondary phases and the specimen annealed at 1200 C showed pitting corrosion only in a handful of grains.

A preliminary measurement of the branching fraction {Beta}({tau}{sup -} {yields} K{sup -}{pi}{sup 0}{nu}{sub {tau}}) is made using 124.4 fb{sup -1} of e{sup +}e{sup -} collision data provided by the PEP-II accelerator, operating primarily at {radical}s = 10.58 GeV, and recorded using the BABAR detector. They measure: {Beta}({tau}{sup -} {yields} K{sup -} {pi}{sup 0}{nu}{sub {tau}}) = (0.438 {+-} 0.004(stat) {+-} 0.022(syst))%. This result is the world's most precise measurement of this branching fraction to date and is consistent with the world average.

Longitudinal compression of a velocity-tailored, intense neutralized K{sup +} beam at 300 keV, 25 mA has been demonstrated. The compression takes place in a 1-2 m drift section filled with plasma to provide space-charge neutralization. An induction cell produces a head-to-tail velocity ramp that longitudinally compresses the neutralized beam, enhancing the beam peak current by a factor of 50 and producing a pulse duration of about 3 ns. This measurement has been confirmed independently with two different diagnostic systems.