Article discussing low-coordinate chromium siloxides and the "box" [Cr(μ-Cl)(μ-OSiᵗBu₃)]₄, distorted trigonal [(ᵗBu₃SiO)₃Cr][Na(benzene)] and [(ᵗBu₃SiO)₃Cr][Na(dibenzo-18-c-6)], and trigonal (ᵗBu₃SiO)₃Cr.

This article discusses nucleation of β-FeSi2 nanostructures at pinned step bunches on the Si(111) surface.

Cleanup at the Savannah River Site brings with it the need to clean out and close down the radioactive waste tanks constructed in support of the fuel rod dissolution process. An innovative technique for assaying waste tanks has been developed at the Savannah River Site. The technique uses a gamma detector in the annular space between the inner and outer tank walls of double walled tanks. Unique shielding, counting electronics, and deployment techniques were developed. The system provides information to facilitate mapping interstitial liquid levels, sludge layers and other structures in the waste tank located near the tank walls. The techniques used, results, and lessons learned will be discussed.

In this work, using atomic force microscopy and scanning tunneling microscopy, we study the surface morphologies of epitaxial InN films grown by plasma-assisted molecular beam epitaxy with intervening GaN buffer layers on sapphire substrates. On smooth GaN buffer layers, nucleation and evolution of three-dimensional InN islands at various coverages and growth temperatures are investigated. The shapes of the InN islands are observed to be predominantly mesa-like with large flat (000-1) tops, which suggests a possible role of indium as a surfactant. Rough GaN buffer layers composed of dense small GaN islands are found to significantly improve uniform InN wetting of the substrates, on which atomically smooth InN films are obtained that show the characteristics of step-flow growth. Scanning tunneling microscopy imaging reveals the defect-mediated surface morphology of smooth InN films, including surface terminations of screw dislocations and a high density of shallow surface pits with depths less than 0.3 nm. The mechanisms of the three-dimensional island size and shape evolution and formation of defects on smooth surfaces are considered.

We present a numerical method for computing diffusive transport on a surface derived from image data. Our underlying discretization method uses a Cartesian grid embedded boundary method for computing the volume transport in region consisting of all points a small distance from the surface. We obtain a representation of this region from image data using a front propagation computation based on level set methods for solving the Hamilton-Jacobi and eikonal equations. We demonstrate that the method is second-order accurate in space and time, and is capable of computing solutions on complex surface geometries obtained from image data of cells.

An attempt to confirm production of superheavy elements in the reaction of 48Ca beams with actinide targets has been performed using the 238U(48Ca,3n)283112 reaction. Two 48Ca projectile energies were used, that spanned the energy range where the largest cross sections have been reported for this reaction. No spontaneous fission events were observed. No alpha decay chains consistent with either reported or theoretically predicted element 112 decay properties were observed. The cross section limits reached are significantly smaller than the recently reported cross sections.

Physical separation of short-lived isotopes produced inheavy-ion-induced fusion reactions is a powerful and well know method andoften applied in investigations of the heaviest elements, called thetransactinides (Z>=104). By extracting these isotopes from a recoilseparator, they can be made available for transport to setups locatedoutside the heavily shielded irradiation position such as chemistrysetups. This physical preseparation technique overcomes many limitationscurrently faced in the chemical investigation of transactinides. Here wedescribe the basic principle using relatively short-lived isotopes of thelighter group 4 elements zirconium (Zr) and hafnium (Hf) that are used asanalogs of the lightest transactinide element, rutherfordium (Rf, element104). The Zr and Hf isotopes were produced at the LBNL 88-Inch Cyclotronusing a cocktail of 18O and 50Ti beams and the appropriate targets.Subsequently, the isotopes were physically separated in the BerkeleyGas-filled Separator (BGS) and guided to a Recoil Transfer Chamber (RTC)to transfer them to chemistry setups. The magnetic rigidities of thereaction products in low-pressure helium gas were measured and theiridentities determined with gamma-pectroscopy. Using preseparated isotopeshas the advantages of low background and beam plasma free environment forchemistry experiments. The new possibilities that open up for chemicalinvestigations of transactinide elements are descr ibed. The method canreadily be applied to homologous elements within other groups …

In the field of composite energetic materials, properties such as ingredient distribution, particle size, and morphology affect both sensitivity and performance. Since the reaction kinetics of composite energetic materials are typically controlled by the mass transport rates between reactants, one would anticipate new and potentially exceptional performance from energetic nanocomposites. We have developed a new method of making nanostructured energetic materials, specifically explosives, propellants, and pyrotechnics, using sol-gel chemistry. A novel sol-gel approach has proven successful in preparing nanostructured metal oxide materials. By introducing a fuel metal, such as aluminum, into the nanostructured metal oxide matrix, energetic materials based on thermite reactions can be fabricated. Two of the metal oxides are tungsten trioxide and iron(III) oxide, both of which are of interest in the field of energetic materials. Due to the versatility of the preparation method, binary oxidizing phases can also be prepared, thus enabling a potential means of controlling the energetic properties of the subsequent nanocomposites. Furthermore, organic additives can also be easily introduced into the nanocomposites for the production of nanostructured gas generators. The resulting nanoscale distribution of all the ingredients displays energetic properties not seen in its micro-scale counterparts due to the expected increase of mass transport …

We describe the design and operation of a spatially-filtered Raman/fluorescence spectrometer that incorporates a pulsed 532 nm laser excitation source and a synchronized and electronically gated CCD detector. This system permits the suppression of undesired continuous radiation from various sources by a factor of up to 50,000 providing the possibility of acquiring Raman signals at temperatures exceeding 5,000 K. We present performance comparisons of this system with that of a state-of-the-art conventional CW system using a 458 nm excitation source. We also demonstrate that the pulsed system is capable of suppressing an impurity-induced (single nitrogen defects) fluorescence in diamond, and further suggest that this capability can be used to suppress the stress-induced fluorescence in diamond that may appear at pressures near or above 150 GPa.

Indirectly-driven double-shell implosions are being investigated as a possible noncryogenic path to ignition on the National Ignition Facility (NIF). In recent double-shell experiments, the inner shell trajectory was shown to exhibit a strong sensitivity to the temporal history of the M-band (2-5 keV) radiation emitted from the Au hohlraum wall. A large time-dependent discrepancy was observed between measurement and simulation of the x-ray flux in this range. In order to better characterize the radiation environment seen in these implosions, an experimental campaign was conducted on the Omega Laser. A number of diagnostics were used to measure both the temporal and spectral nature of the M-band flux. Results were obtained from an absolutely calibrated 12 channel filtered x-ray diode array (Dante) as well as two streaked crystal spectrometers and an absolutely calibrated time-integrated spectrometer (Henway). X-ray backlighting was also used to directly measure the effect of M-band radiation on the trajectory of the inner shell. The data from all diagnostics are shown to be in excellent agreement and provide a consistent picture of the M-band flux. These results are being used to constrain and improve the simulation of hohlraum-generated M-band radiation that will be necessary for the design of future double-shell …

We read with interest the paper by Michiels et al on the prediction of cancer with microarrays and the commentary by Ioannidis listing the potential as well as the limitations of this approach (February 5, p 488 and 454). Cancer is a disease characterized by complex, heterogeneous mechanisms and studies to define factors that can direct new drug discovery and use should be encouraged. However, this is easier said than done. Casti teaches that a better understanding does not necessarily extrapolate to better prediction, and that useful prediction is possible without complete understanding (1). To attempt both, explanation and prediction, in a single nonmathematical construct, is a tall order (Figure 1).

A scaling relation N{sub c} {approx} 4.4{sigma}{sub dc}T{sub c} has been observed parallel and perpendicular to the copper-oxygen planes in the high-temperature superconductors; N{sub c} is the spectral weight and {sigma}{sub dc} is the dc conductivity just above the critical temperature T{sub c}. In addition, Nb and Pb also fall close to the this scaling line. The application of the Ferrell-Glover-Tinkham sum rule to the BCS optical properties of Nb above and below T{sub c} yields N{sub c} {approx} 8.1{sigma}{sub dc}T{sub c} when the normal-state scattering rate is much greater than the superconducting energy gap (1/{tau} > 2{Delta}, the ''dirty'' limit). This result implies that the high-temperature superconductors may be in the dirty limit. The superconductivity perpendicular to the planes is explained by the Josephson effect, which again yields N{sub c} {approx} 8.1{sigma}{sub dc}T{sub c} in the BCS formalism. The similar forms for the scaling relation in these two directions suggests that in some regime the dirty limit and the Josephson effect may be viewed as equivalent.

This paper presents a heuristic for guiding A* search for finding the shortest distance path between two vertices in a connected, undirected, and explicitly stored graph. The heuristic requires a small amount of data to be stored at each vertex. The heuristic has application to quickly detecting relationships between two vertices in a large information or knowledge network. We compare the performance of this heuristic with breadth-first search on graphs with various topological properties. The results show that one or more orders of magnitude improvement in the number of vertices expanded is possible for large graphs, including Poisson random graphs.

A growing trend in developing large and complex applications on today's Teraflop scale computers is to integrate stand-alone and/or semi-independent program components into a comprehensive simulation package. One example is the Community Climate System Model which consists of atmosphere, ocean, land-surface and sea-ice components. Each component is semi-independent and has been developed at a different institution. We study how this multi-component, multi-executable application can run effectively on distributed memory architectures. For the first time, we clearly identify five effective execution modes and develop the MPH library to support application development utilizing these modes. MPH performs component-name registration, resource allocation and initial component handshaking in a flexible way.

This paper presents a numerical technique for analyzing the containment vessel subjected to the combined loading of closure-bolt torque and internal pressure. The detailed stress distributions in the O-rings generated by both the torque load and the internal pressure can be evaluated by using this method. Consequently, the sealing performance of the O-rings can be determined. The material of the O-rings can be represented by any available constitutive equation for hyperelastic material. In the numerical calculation of this paper, the form of the Mooney-Rivlin strain energy potential is used. The technique treats both the preloading process of bolt tightening and the application of internal pressure as slow dynamic loads. Consequently, the problem can be evaluated using explicit numerical integration scheme.

The Atmospheric Technologies Group (ATG) has developed an advanced atmospheric modeling capability using the Regional Atmospheric Modeling System (RAMS) and a stochastic Lagrangian particle dispersion model (LPDM) for operational use at the Savannah River Site (SRS). For local simulations concerning releases from the Central Savannah River Area (CSRA), RAMS is run in a nested grid configuration with horizontal grid spacing of 8 and 2 km for each grid, with 6-hr forecasts updated every 3 hours. An interface to allow for easy user access to LPDM had been generated, complete with post-processing results depicting surface concentration, deposition, and a variety of dose quantities. A prior weakness in this approach was that observations from the SRS tower network were only incorporated into the three-dimensional modeling effort during the initialization process. Thus, if the forecasted wind fields were in error, the resulting plume predictions would also be erroneous. To overcome this shortcoming, the procedure for generating RAMS wind fields and reading them into LPDM has been modified such that SRS wind measurements are blended with the predicted three-dimensional wind fields from RAMS using the Barnes technique. In particular, the horizontal components in RAMS are replaced with the observed values at a series of …

We have developed methods for flow control, electric field alignment, and readout of colloidal Nanobarcodes{copyright}. Our flow-based detection scheme leverages microfluidics and alternate current (AC) electric fields to align and image particles in a well-defined image plane. Using analytical models of the particle rotation in electric fields we can optimize the field strength and frequency necessary to align the particles. This detection platform alleviates loss of information in solution-based assays due to particle clumping during detection.

Many atmospheric transport and dispersion models now exist to provide consequence assessment during emergency response to near-field releases. One way of estimating the uncertainty for a given forecast is to statistically analyze an ensemble of results from several models. ENSEMBLE is a European Union program that utilizes an internet-based system to ingest transport results from numerous modeling agencies. This paper addresses the involvement of the Savannah River National Laboratory (SRNL) in ENSEMBLE, and the resulting improvements in SRNL modeling capabilities. SRNL, the only United States agency involved in the ENSEMBLE program, uses a prognostic atmospheric numerical model (the Regional Atmospheric Modeling System, RAMS) to provide three-dimensional and time-varying meteorology as input to a stochastic Lagrangian particle mode . The model design used by SRNL is discussed, including recent upgrades to the system using parallel processing which allows for finer grid resolution in the generation of the meteorology.

The ligand rearrangement reaction of Cr(CO)6 is studied in a series of alcohol solutions using ultrafast, infrared spectroscopy and Brownian dynamics simulations.

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Given two independently determined molecular structures, the molecular docking problem predicts the bound association, or best fit between them, while allowing for conformational changes of the individual molecules during construction of a molecular complex. Docking Shop is an integrated environment that permits interactive molecular docking by navigating a ligand or protein to an estimated binding site of a receptor with real-time graphical feedback of scoring factors as visual guides. Our program can be used to create initial configurations for a protein docking prediction process. Its output--the structure of aprotein-ligand or protein-protein complex--may serve as an input for aprotein docking algorithm, or an optimization process. This tool provides molecular graphics interfaces for structure modeling, interactive manipulation, navigation, optimization, and dynamic visualization to aid users steer the prediction process using their biological knowledge.

We review recent progress in studies of bulk thermodynamics of strongly interacting matter, present results on the QCD equation of state and discuss the status of studies of the phase diagram at non-vanishing quark chemical potential.

A general analysis of poroelasticity for hexagonal, tetragonal, and cubic symmetry shows that four eigenvectors are pure shear modes with no coupling to the pore-fluid mechanics. The remaining two eigenvectors are linear combinations of pure compression and uniaxial shear, both of which are coupled to the fluid mechanics. The analysis proceeds by first reducing the problem to a 2 x 2 system. The poroelastic system including both anisotropy in the solid elastic frame (i.e., with ''hard anisotropy''), and also anisotropy of the poroelastic coefficients (''soft anisotropy'') is then studied in some detail. In the presence of anisotropy and spatial heterogeneity, mechanics of the pore fluid produces shear dependence on fluid bulk modulus in the overall poroelastic system. This effect is always present (though sometimes small in magnitude) in the systems studied, and can be comparatively large (up to a maximum increase of about 20 per cent) in some porous media--including porous glass and Schuler-Cotton Valley sandstone. General conclusions about poroelastic shear behavior are also related to some recently derived product formulas that determine overall shear response of these systems. Another method is also introduced based on rigorous Hashin-Shtrikman-style bounds for nonporous random polycrystals, followed by related self-consistent estimates of mineral …

The authors present a first measurement of CP asymmetries in neutral B decays to D{sup +}D{sup -}, and updated CP asymmetry measurements in decays to D*{sup +}D{sup -} and D*{sup -}D{sup +}. They use fully-reconstructed decays collected in a data sample of (232 {+-} 3) x 10{sup 6} {Upsilon}(4S) {yields} B{bar B} events in the BABAR detector at the PEp-II asymmetric-energy B Factory at SLAC. they determine the time-dependent asymmetry parameters to be S{sub D*{sup +}D{sup -}} = -0.54 {+-} 0.35 {+-} 0.07, C{sub D*{sup +}D{sup -}} = 0.09 {+-} 0.25 {+-} 0.06, S{sub D*{sup -}D{sup +}} = -0.29 {+-} 0.33 {+-} 0.07, C{sub D*{sup -}D{sup +}} = 0.17 {+-} 0.24 {+-} 0.04, S{sub D{sup +}D{sup -}} = -0.29 {+-} 0.63 {+-} 0.06, and C{sub D{sup +}D{sup -}} = 0.11 {+-} 0.35 {+-} 0.06, where in each case the first error is statistical and the second error is systematic.