The balancing domain decomposition methods by constraints are extended to solving both nonsymmetric, positive definite and symmetric, indefinite linear systems. In both cases, certain nonstandard primal constraints are included in the coarse problems of BDDC algorithms to accelerate the convergence. Under the assumption that the subdomain size is small enough, a convergence rate estimate for the GMRES iteration is established that the rate is independent of the number of subdomains and depends only slightly on the subdomain problem size. Numerical experiments for several two-dimensional examples illustrate the fast convergence of the proposed algorithms.

X-ray absorption near-edge structure (XANES) and x-ray emission spectroscopy (XES) measurements were used to investigate the effect of Mg doping in ZnO nanorods. The intensities of the features in the O K-edge XANES spectra of Zn{sub 1-x}Mg{sub x}O nanorods are lower than those of pure ZnO nanorods, suggesting that Mg doping increases the negative effective charge of O ions. XES and XANES spectra of O 2p states indicate that Mg doping raises (lowers) the conduction-band-minimum (valence-band-maximum) and increases the bandgap. The bandgap is found to increase linearly with the Mg content, as revealed by photoluminescence and combined XANES and XES measurements.

Evaluation of ion-atom charge-changing cross sections is needed for many accelerator applications. A classical trajectory Monte Carlo (CTMC) simulation has been used to calculate ionization and charge exchange cross sections. For benchmarking purposes, an extensive study has been performed for the simple case of hydrogen and helium targets in collisions with various ions. Despite the fact that the simulation only accounts for classical mechanics, the calculations are comparable to experimental results for projectile velocities in the region corresponding to the vicinity of the maximum cross section. Shortcomings of the CTMC method for multielectron target atoms are discussed.

Spark plasma sintering (SPS) is a remarkable method for synthesizing and consolidating a large variety of both novel and traditional materials. The process typically uses moderate uni-axial pressures (<100 MPa) in conjunction with a pulsing on-off DC current during operation. There are a number of mechanisms proposed to account for the enhanced sintering abilities of the SPS process. Of these mechanisms, the one most commonly put forth and the one that draws the most controversy involves the presence of momentary plasma generated between particles. This study employees three separate experimental methods in an attempt to determine the presence or absence of plasma during SPS. The methods employed include: in-situ atomic emission spectroscopy, direct visual observation and ultra-fast in-situ voltage measurements. It was found using these experimental techniques that no plasma is present during the SPS process. This result was confirmed using several different powders across a wide spectrum of SPS conditions.

Reynolds lubrication approximation is used extensively to study flows between moving machine parts, in narrow channels, and in thin films. The solution of Reynolds equation may be thought of as the zeroth order term in an expansion of the solution of the Stokes equations in powers of the aspect ratio {var_epsilon} of the domain. In this paper, we show how to compute the terms in this expansion to arbitrary order on a two-dimensional, x-periodic domain and derive rigorous, a-priori error bounds for the difference between the exact solution and the truncated expansion solution. Unlike previous studies of this sort, the constants in our error bounds are either independent of the function h(x) describing the geometry, or depend on h and its derivatives in an explicit, intuitive way. Specifically, if the expansion is truncated at order 2k, the error is O({var_epsilon}{sup 2k+2}) and h enters into the error bound only through its first and third inverse moments {integral}{sub 0}{sup 1} h(x){sup -m} dx, m = 1,3 and via the max norms {parallel} 1/{ell}! h{sup {ell}-1}{partial_derivative}{sub x}{sup {ell}}h{parallel}{sub {infinity}}, 1 {le} {ell} {le} 2k + 2. We validate our estimates by comparing with finite element solutions and present numerical evidence that suggests …

A 1D model of space-charge impedance, assuming atransversely uniform beam with circular cross-section, has been proposedand is being extensively used in the modelling of the microbunchinginstability of relevance for the beam delivery systems of x-ray FELs. Inthis paper we investigate the limitation of the model when applied tostudying the effect of shot noise--one of the sources of themicrobunching instability. We make comparison witha fully 3D calculationand identify the upper end of the frequency spectrum for applicability ofthe 1D model. Relaxation of the assumptions regarding axis-symmetry anduniformity of the transverse density is also reviewed.

None

The geological storage of CO{sub 2} in deep saline formations is increasing seen as a viable strategy to reduce the release of greenhouse gases to the atmosphere. There are numerous sedimentary basins in China, in which a number of suitable CO{sub 2} geologic reservoirs are potentially available. To identify the multi-phase processes, geochemical changes and mineral alteration, and CO{sub 2} trapping mechanisms after CO{sub 2} injection, reactive geochemical transport simulations using a simple 2D model were performed. Mineralogical composition and water chemistry from a deep saline formation of Songliao Basin were used. Results indicate that different storage forms of CO{sub 2} vary with time. In the CO{sub 2} injection period, a large amount of CO{sub 2} remains as a free supercritical phase (gas trapping), and the amount dissolved in the formation water (solubility trapping) gradually increases. Later, gas trapping decreases, solubility trapping increases significantly due to migration and diffusion of the CO{sub 2} plume, and the amount trapped by carbonate minerals increases gradually with time. The residual CO{sub 2} gas keeps dissolving into groundwater and precipitating carbonate minerals. For the Songliao Basin sandstone, variations in the reaction rate and abundance of chlorite, and plagioclase composition affect significantly the estimates of …

We study B{sup 0} {yields} {rho}{sup 0}{rho}{sup 0} decays in a sample of 465 x 10{sup 6} {Upsilon}(4S) {yields} B{bar B} events collected with the BABAR detector at the PEP-II asymmetric-energy e{sup +}e{sup -} collider located at the Stanford Linear Accelerator Center (SLAC). We measure the branching fraction {Beta} = (0.92 {+-} 0.32 {+-} 0.14) x 10{sup -6} and longitudinal polarization fraction f{sub L} = 0.75{sub -0.14}{sup +0.11} {+-} 0.04, where the first uncertainty is statistical and the second is systematic. The evidence for the B{sup 0} {yields} {rho}{sup 0}{rho}{sup 0} signal has a significance of 3.1 standard deviations, including systematic uncertainties. We investigate the proper-time dependence of the longitudinal component in the decay and measure the CP-violating coefficients S{sub L}{sup 00} = (0.3 {+-} 0.7 {+-} 0.2) and C{sub L}{sup 00} = (0.2 {+-} 0.8 {+-} 0.3). They study the implication of these results for the unitarity triangle angle {alpha}.

The conclusions of this paper are: (1) The 5f electrons in Cm are near an LS coupling scheme. (2) This coupling scheme allows for a large spin polarization of the 5f electrons, which in turn stabilizes the Cm III crystal structure. (3) Results for Cm show us the recipe for magnetic stabilization of the crystal structure of metals: (A) The metal must be near the itinerant-localized transition where multiple crystal structures have close energies; (B) The metal is just on the magnetic side of the transition; and (C) There must be a magnetic moment large enough to overcome the energy difference between crystal structures, thus dictating the atomic geometry. (4) These results solidify our understanding of magnetically-stabilized metals, showing us where to look for engineered materials with magnetic applications.

We study the QCD evolution for the twist-three quark-gluon correlation functions associated with the transverse momentum odd quark distributions. Different from that for the leading twist quark distributions, these evolution equations involve more general twist-three functions beyond the correlation functions themselves. They provide important information on nucleon structure, and can be studied in the semi-inclusive hadron production in deep inelastic scattering and Drell-Yan lepton pair production in pp scattering process.

The VERtical Transport In the Global Ocean (VERTIGO) study examined particle sources and fluxes through the ocean's 'twilight zone' (defined here as depths below the euphotic zone to 1000 m). Interdisciplinary process studies were conducted at contrasting sites off Hawaii (ALOHA) and in the NW Pacific (K2) during 3 week occupations in 2004 and 2005, respectively. We examine in this overview paper the contrasting physical, chemical and biological settings and how these conditions impact the source characteristics of the sinking material and the transport efficiency through the twilight zone. A major finding in VERTIGO is the considerably lower transfer efficiency (T{sub eff}) of particulate organic carbon (POC), POC flux 500/150 m, at ALOHA (20%) vs. K2 (50%). This efficiency is higher in the diatom-dominated setting at K2 where silica-rich particles dominate the flux at the end of a diatom bloom, and where zooplankton and their pellets are larger. At K2, the drawdown of macronutrients is used to assess export and suggests that shallow remineralization above our 150 m trap is significant, especially for N relative to Si. We explore here also surface export ratios (POC flux/primary production) and possible reasons why this ratio is higher at K2, especially during the …

Hard x-ray point focusing by two crossed multilayer Laue lenses is studied using a full-wave modeling approach. This study shows that for a small numerical aperture, the two consecutive diffraction processes can be decoupled into two independent ones in respective directions. Using this theoretical tool, we investigated adverse effects of various misalignments on the 2D focus profile and discussed the tolerance to them. We also derived simple expressions that described the required alignment accuracy.

One of the most important applications of the general purpose Monte Carlo N-Particle (MCNPS and MCNPX) codes is neutron shielding design. We employed this method to simulate the shield of a 14-MeV neutron generator used as a thermal neutron source providing an external thermal neutron beam for testing large area neutron detectors developed for diffraction studies in biology and also useful for national security applications. Nuclear reactors have been the main sources of neutrons used for scientific applications. In the past decade, however, a large number of reactors have been shut down, and the importance of other, smaller devices capable of providing neutrons for research has increased. At Brookhaven National Laboratory a moderated Am-Be neutron source with shielding is used for neutron detector testing. This source is relatively weak, but provides a constant flux of neutrons, even when not in use. The use of a 14 MeV energized neutron generator, with an order of magnitude higher neutron flux has been considered to replace the Am-Be source, but the higher fast neutron yield requires a more careful design of moderator and shielding. In the present paper we describe a proposed shielding configuration based on Monte Carlo calculations, and provide calculated neutron …

A key challenge in tracking moving objects is the correspondence problem, that is, the correct propagation of object labels from one time step to another. This is especially true when the objects are non-rigid structures, changing shape, and merging and splitting over time. In this work, we describe a general approach to tracking thousands of non-rigid structures in an image sequence. We show how we can minimize memory requirements and generate accurate results while working with only two frames of the sequence at a time. We demonstrate our results using data from computer simulations of a fluimix problem.

A wide spectrum of laboratory owners, ranging from universities to federal agencies, have explicit goals for energy efficiency in their facilities. For example, the Energy Policy Act of 2005 (EPACT 2005) requires all new federal buildings to exceed ASHRAE 90.1-2004 [1] by at least 30%. A new laboratory is much more likely to meet energy efficiency goals if quantitative metrics and targets are specified in programming documents and tracked during the course of the delivery process. If not, any additional capital costs or design time associated with attaining higher efficiencies can be difficult to justify. This article describes key energy efficiency metrics and benchmarks for laboratories, which have been developed and applied to several laboratory buildings--both for design and operation. In addition to traditional whole building energy use metrics (e.g. BTU/ft{sup 2}.yr, kWh/m{sup 2}.yr), the article describes HVAC system metrics (e.g. ventilation W/cfm, W/L.s{sup -1}), which can be used to identify the presence or absence of energy features and opportunities during design and operation.

A crucial step in human breast cancer progression is the acquisition of invasiveness. There is a distinct lack of human cell culture models to study the transition from pre-invasive to invasive phenotype as it may occur 'spontaneously' in vivo. To delineate molecular alterations important for this transition, we isolated human breast epithelial cell lines that showed partial loss of tissue polarity in three-dimensional reconstituted-basement membrane cultures. These cells remained non-invasive; however, unlike their non-malignant counterparts, they exhibited a high propensity to acquire invasiveness through basement membrane in culture. The genomic aberrations and gene expression profiles of the cells in this model showed a high degree of similarity to primary breast tumor profiles. The xenograft tumors formed by the cell lines in three different microenvironments in nude mice displayed metaplastic phenotypes, including squamous and basal characteristics, with invasive cells exhibiting features of higher grade tumors. To find functionally significant changes in transition from pre-invasive to invasive phenotype, we performed attribute profile clustering analysis on the list of genes differentially expressed between pre-invasive and invasive cells. We found integral membrane proteins, transcription factors, kinases, transport molecules, and chemokines to be highly represented. In addition, expression of matrix metalloproteinases MMP-9,-13,-15,-17 was up regulated …

Our recent novel finding, involving a synergistic experiment and first-principles theory, shows that carbon nanostructures can be used as catalysts for hydrogen uptake/release in aluminum based complex metal hydrides (sodium alanate) and also provides an unambiguous understanding of how the catalysts work. Here we show that the same concepts can be applied to boron based complex hydride such as lithium borohydride, LiBH{sub 4}. Taking into account electronegativity and curvature effect a fullerene-LiBH{sub 4} composite demonstrates catalytic properties with not only lowered hydrogen desorption temperatures, but regenerative rehydriding at relatively lower temperature of 350 C. This catalytic effect likely originates from interfering with the charge transfer from Li to the BH4 moiety, resulting in an ionic bond between Li{sup +} and BH{sub 4}{sup -}, and a covalent bond between B and H. Interaction of LiBH{sub 4} with an electronegative substrate such as carbon fullerene affects the ability of Li to donate its charge to BH{sub 4}, consequently weakening the B-H bond and causing hydrogen to desorb at lower temperatures as well as facilitating the absorption of H{sub 2} to reverse the dehydrogenation reaction. Degradation of cycling capacity is observed and is attributed to forming irreversible intermediates or diboranes.

The physical and electrochemical properties of LixMnO2 and LixTi0.11Mn0.89O2 synthesized from precursors made by glycine-nitrate combustion (GNC) and solid-state synthesis methods (SS) are examined in this paper. The highest specific capacities in lithium cells are obtained for SS-LixMnO2 electrodes at low current densities, but GNC-LixTi0.11Mn0.89O2 electrodes show the best high rate performance. These results can be explained by changes in the voltage characteristics and differences in the particle morphologies induced by the Ti-substitution and synthesis method. Ti-substitution also results in a decrease in the electronic conductivity, but greatly improves the thermal properties and imparts dissolution resistance to the electrode. For these reasons, it is preferable to use LixTi0.11MnO0.89O2 in lithium battery configurations rather than LixMnO2. Suggestions for improving the electrochemical performance of the Ti-substituted variant are given based on the results described herein.

Fragmentation is a fundamental process that naturally spans micro to macroscopic scales. Recent advances in algorithms, computer simulations, and hardware enable us to connect the continuum to microstructural regimes in a real simulation through a heterogeneous multiscale mathematical model. We apply this model to the problem of predicting how targets in the NIF chamber dismantle, so that optics and diagnostics can be protected from damage. The mechanics of the initial material fracture depend on the microscopic grain structure. In order to effectively simulate the fragmentation, this process must be modeled at the subgrain level with computationally expensive crystal plasticity models. However, there are not enough computational resources to model the entire NIF target at this microscopic scale. In order to accomplish these calculations, a hierarchical material model (HMM) is being developed. The HMM will allow fine-scale modeling of the initial fragmentation using computationally expensive crystal plasticity, while the elements at the mesoscale can use polycrystal models, and the macroscopic elements use analytical flow stress models. The HMM framework is built upon an adaptive mesh refinement (AMR) capability. We present progress in implementing the HMM in the NIF-ALE-AMR code. Additionally, we present test simulations relevant to NIF targets.

Semi-conducting CdZnTe (or CZT) crystals can be used in a variety of detector-type applications. CZT shows great promise for use as a gamma radiation spectrometer. However, its performance is adversely affected by point defects, structural and compositional heterogeneities within the crystals, such as twinning, pipes, grain boundaries (polycrystallinity), secondary phases and in some cases, damage caused by external forces. One example is damage that occurs during characterization of the surface by a laser during Raman spectroscopy. Even minimal laser power can cause Te enriched areas on the surface to appear. The Raman spectra resulting from measurements at moderate intensity laser power show large increases in peak intensity that is attributed to Te. Atomic Force Microscopy (AFM) was used to characterize the extent of damage to the CZT crystal surface following exposure to the Raman laser. AFM data reveal localized surface damage in the areas exposed to the Raman laser beam. The degree of surface damage to the crystal is dependent on the laser power, with the most observable damage occurring at high laser power. Moreover, intensity increases in the Te peaks of the Raman spectra are observed even at low laser power with little to no visible damage observed by …

Antiferromagnetic (AFM) NiO thin films are grown epitaxially on vicinal Ag(118) substrate and investigated by x-ray linear dichroism (XLD). We find that the NiO AFM spin exhibits an in-plane spin reorientation transition from parallel to perpendicular to the step edges with increasing the NiO film thickness. In addition to the conventional L{sub 2} adsorption edge, x-ray linear dichroism (XLD) effect at the Ni L{sub 3} adsorption edge is also measured and analyzed. The result identifies a small energy shift of the L{sub 3} peak. Temperature-dependent measurement confirms that the observed XLD effect in this system at the normal incidence of the x-rays originates entirely from the NiO magnetic ordering.

In this talk, we will present a QCD factorization theorem for the semi-inclusive deep-inelastic scattering with hadrons in the current fragmentation region detected at low transverse momentum. There has been considerable experimental and theoretical interest in semi-inclusive hadron production in deep inelastic scattering (SIDIS) processes. For example, by studying the polarized and unpolarized SIDIS, one will be able to identify the sea quark distribution and polarization in nucleon, and the experimental results from the HERMES collaboration have revealed nontrivial sea structure in nucleon [1]. More recently, SIDIS opened a new window to study the transverse momentum dependent (TMD) parton distributions and fragmentation functions from the low transverse momentum hadron production. The transverse momentum distribution of the final state hadron is directly related to the transverse momentum dependence of the parton distributions and fragmentation. These studies will provide new opportunities to explore the partonic structure of nucleon, especially the three-dimension distribution of partons inside nucleon. The DIS experiments, including HERMES, COMPAS, and JLab Hall B collaborations, have studied various azimuthal asymmetries in SIDIS. In particular, the HERMES collaboration found sizable single spin asymmetries in these processes involving nontrivial QCD effects and hadron structure.

This study focuses on the fate of exported organic carbon in the twilight zone at two contrasting environments in the North Pacific: the oligotrophic ALOHA site (22 degrees 45 minutes N 158 degrees W; Hawaii; studied during June-July 2004) and the mesotrophic Subarctic Pacific K2 site (47 degrees N, 161 degrees W; studied during July-August 2005). Earlier work has shown that non-lithogenic, excess particulate Ba (Ba{sub xs}) in the mesopelagic water column is a potential proxy of organic carbon remineralization. In general Ba{sub xs} contents were significantly larger at K2 than at ALOHA. At ALOHA the Ba{sub xs} profiles from repeated sampling (5 casts) showed remarkable consistency over a period of three weeks, suggesting that the system was close to being at steady state. In contrast, more variability was observed at K2 (6 casts sampled) reflecting the more dynamic physical and biological conditions prevailing in this environment. While for both sites Ba{sub xs} concentrations increased with depth, at K2 a clear maximum was present between the base of the mixed layer at around 50m and 500m, reflecting production and release of Ba{sub xs}. Larger mesopelagic Ba{sub xs} contents and larger bacterial production in the twilight zone at the K2 site …