Solute transport in fractured porous media is typically 'non-Fickian'; that is, it is characterized by early breakthrough and long tailing and by nonlinear growth of the Green function-centered second moment. This behavior is due to the effects of (1) multirate diffusion occurring between the highly permeable fracture network and the low-permeability rock matrix, (2) a wide range of advection rates in the fractures and, possibly, the matrix as well, and (3) a range of path lengths. As a consequence, prediction of solute transport processes at the macroscale represents a formidable challenge. Classical dual-porosity (or mobile-immobile) approaches in conjunction with an advection-dispersion equation and macroscopic dispersivity commonly fail to predict breakthrough of fractured porous media accurately. It was recently demonstrated that the continuous time random walk (CTRW) method can be used as a generalized upscaling approach. Here we extend this work and use results from high-resolution finite element-finite volume-based simulations of solute transport in an outcrop analogue of a naturally fractured reservoir to calibrate the CTRW method by extracting a distribution of retention times. This procedure allows us to predict breakthrough at other model locations accurately and to gain significant insight into the nature of the fracture-matrix interaction in naturally fractured …

Workflows have been used to model repeatable tasks or operations in manufacturing, business process, and software. In recent years, workflows are increasingly used for orchestration of science discovery tasks that use distributed resources and web services environments through resource models such as grid and cloud computing. Workflows have disparate re uirements and constraints that affects how they might be managed in distributed environments. In this paper, we present a multi-dimensional classification model illustrated by workflow examples obtained through a survey of scientists from different domains including bioinformatics and biomedical, weather and ocean modeling, astronomy detailing their data and computational requirements. The survey results and classification model contribute to the high level understandingof scientific workflows.

The chemical interface structure between phosphorus-doped hydrogenated amorphous silicon and aluminum-doped zinc oxide thin films is investigated with soft x-ray emission spectroscopy (XES) before and after solid-phase crystallization (SPC) at 600C. In addition to the expected SPC-induced phase transition from amorphous to polycrystalline silicon, our XES data indicates a pronounced chemical interaction at the buried Si/ZnO interface. In particular, we find an SPC-enhanced formation of Si-O bonds and the accumulation of Zn in close proximity to the interface. For an assumed closed and homogeneous SiO2 interlayer, an effective thickness of (5+2)nm after SPC could be estimated.

Here we review experimental data and models of the ignition of aluminum (Al) particles and clouds in explosion fields. The review considers: (i) ignition temperatures measured for single Al particles in torch experiments; (ii) thermal explosion models of the ignition of single Al particles; and (iii) the unsteady ignition Al particles clouds in reflected shock environments. These are used to develop an empirical ignition model appropriate for numerical simulations of Al particle combustion in shock dispersed fuel explosions.

The reaction of Cp'2CeH (Cp' = 1,2,4-(Me3C)3C5H2 ) with MeOSiMe3 gives Cp'2CeOMe and HSiMe3 and the reaction of the metallacycle, Cp'[(Me3C)2C5H2C(Me) 2CH2]Ce, with MeOSiMe3 yields Cp'2CeOCH2SiMe3, formed from hypothetical Cp'2CeCH2OSiMe3 by a [1, 2] shift also known as a silyl-Wittig rearrangement. Although both cerium products are alkoxides, they are formed by different pathways. DFT calculations on the reaction of the model metallocene, Cp2CeH, and MeOSiMe3 show that the lowest energy pathway is a H for OMe exchange at Ce that occurs by way of a sigma-bond metathesis transition state as SiMe3 exchanges partners. The formation of Cp2CeOCH2SiMe3 occurs by way of a low activation barrier [1, 2]shift of the SiMe3 group in Cp2CeCH2OSiMe3. Calculations on a model metallacycle, Cp[C5H4C(Me)2CH2]Ce, show that the metallacycle favors CH bond activation over sigma-bond metathesis involving the transfer of the SiMe3 group in good agreement with experiment. The sigma-bond metathesis involving the transfer of SiMe3 and the [1, 2]shift of SiMe3 reactions have in common a pentacoordinate silicon at the transition states. A molecular orbital analysis illustrates the connection between these two Si-O bond cleavage reactions and traces the reason why they occur for a silyl but not for an alkyl group to the difference …

A heterogeneous continuum model is proposed to describe the dispersion of a dense Aluminum particle cloud in an explosion. Let {alpha}{sub 1} denote the volume fraction occupied by the gas and {alpha}{sub 2} the fraction occupied by the solid, satisfying the volume conservation relation: {alpha}{sub 1} + {alpha}{sub 2} = 1. When the particle phase occupies a non-negligible volume fraction (i.e., {alpha}{sub 2} > 0), additional terms, proportional to {alpha}{sub 2}, appear in the conservation laws for two-phase flows. These include: (i) a particle pressure (due to particle collisions), (ii) a corresponding sound speed (which produces real eigenvalues for the particle phase system), (iii) an Archimedes force induced on the particle phase (by the gas pressure gradient), and (iv) multi-particle drag effects (which enhance the momentum coupling between phases). These effects modify the accelerations and energy distributions in the phases; we call this the Dense Heterogeneous Continuum Model. A characteristics analysis of the Model equations indicates that the system is hyperbolic with real eigenvalues for the gas phase: {l_brace}v{sub 1}, v{sub 1} {+-} {alpha}{sub 1}{r_brace} and for the 'particle gas' phase: {l_brace}v{sub 2}, v{sub 2} {+-}{alpha}{sub 2}{r_brace} and the particles: {l_brace}v{sub 2}{r_brace}, where v{sub i} and {alpha}{sub i} denote the …

We demonstrate a nonlinear crystal-based short pulse recirculation cavity for trapping the second harmonic of an incident high power laser pulse. This scheme aims to increase the efficiency and flux of Compton-scattering based light sources. We demonstrate up to 36x average power enhancement of frequency doubled sub-millijoule picosecond pulses, and 17x average power enhancement of 177 mJ, 10 ps, 10 Hz pulses.

In the 50 years since the laser was first demonstrated in Malibu, California, on May 16, 1960, Lawrence Livermore National Laboratory (LLNL) has been a world leader in laser technology and the home for many of the world's most advanced laser systems. That tradition continues today at LLNL's National Ignition Facility (NIF), the world's most energetic laser system. NIF's completion in March 2009 not only marked the dawn of a new era of scientific research - it could also prove to be the next big step in the quest for a sustainable, carbon-free energy source for the world. NIF consists of 192 laser beams that will focus up to 1.8 million joules of energy on a bb-sized target filled with isotopes of hydrogen - forcing the hydrogen nuclei to collide and fuse in a controlled thermonuclear reaction similar to what happens in the sun and the stars. More energy will be produced by this 'ignition' reaction than the amount of laser energy required to start it. This is the long-sought goal of 'energy gain' that has eluded fusion researchers for more than half a century. Success will be a scientific breakthrough - the first demonstration of fusion ignition in a …

The International Workshop on X-Ray Mirror Design, Fabrication, and Metrology (IWXM), Osaka, Japan, was held as a satellite meeting of the Conference on Synchrotron Radiation Instrumentation (SRI) 2009, Melbourne, Australia, in October, 2009. The workshop was organized by a collaboration of scientists from a number of leading synchrotron institutions and universities around the World, such as Osaka University, SPring-8, KEK (Japan), ALS, APS and NSLS (USA), ELETTRA (Italy), ESRF, Synchrotron SOLEIL (France), BESSY (Germany), Diamond (UK), SSRF (China), NSRRC (Taiwan) and PAL (Korea). The workshop followed a series of parallel workshops focused on metrology (1st, 2nd and 3rd International Workshop on Metrology for X-ray and Neutron Optics) and on active X-ray optics (1st and 2nd X-ray and XUV Active Optics Workshop, ACTOP06 and ACTOP08) and included the 3rd workshop on X-ray and EUV active optics (ACTOP09). The workshop brought together more than 100 participants: manufacturers, optical and mechanical engineers, designers, and users of X-ray optics; allowing for free exchange of ideas, highlighting of existing problems and challenges, and searching for ways to improve existing instrumentation for sub-microradian and sub-nanometer accuracy. A visit to the Osaka University mirror fabrication laboratory, SPring-8, and the X-ray free electron laser (XFEL) facility was included …

One of the challenges in the chemistry of actinide and lanthanide (f-ion) is quantifying exchange coupling between f-ions. While qualitative information about exchange coupling may be readily obtained using the diamagnetic substitution approach, obtaining quantitative information is much more difficult. This article describes how exchange coupling may be quantified using the susceptibility of a magnetically isolated analog, as in the diamagnetic substitution approach, along with the anisotropy of the ground state as determined by EPR spectroscopy. Several examples are used to illustrate and test this approach.

Addition of diethylether to [1,2,4(Me3C)3C5H2]2CeH, abbreviated Cp'2CeH, gives Cp'2CeOEt and ethane. Similarly, di-n-propyl- or di-n-butylether gives Cp'2Ce(O-n-Pr) and propane or Cp'2Ce(O-n-Bu) and butane, respectively. Using Cp'2CeD, the propane and butane contain deuterium predominantly in their methyl groups. Mechanisms, formulated on the basis of DFT computational studies, show that the reactions begin by an alpha or beta-CH activation with comparable activation barriers but only the beta-CH activation intermediate evolves into the alkoxide product and an olefin. The olefin then inserts into the Ce-H bond forming the alkyl derivative, Cp'2CeR, that eliminates alkane. The alpha-CH activation intermediate is in equilibrium with the starting reagents, Cp'2CeH and the ether, which accounts for the deuterium label in the methyl groups of the alkane. The one-step sigma-bond metathesis mechanism has a much higher activation barrier than either of the two-step mechanisms.

It is well known in computational fluid dynamics that grid quality affects the accuracy of numerical solutions. When assessing grid quality, properties such as aspect ratio, orthogonality of coordinate surfaces, and cell volume are considered. Mesoscale atmospheric models generally use terrain-following coordinates with large aspect ratios near the surface. As high resolution numerical simulations are increasingly used to study topographically forced flows, a high degree of non-orthogonality is introduced, especially in the vicinity of steep terrain slopes. Numerical errors associated with the use of terrainfollowing coordinates can adversely effect the accuracy of the solution in steep terrain. Inaccuracies from the coordinate transformation are present in each spatially discretized term of the Navier-Stokes equations, as well as in the conservation equations for scalars. In particular, errors in the computation of horizontal pressure gradients, diffusion, and horizontal advection terms have been noted in the presence of sloping coordinate surfaces and steep topography. In this work we study the effects of these spatial discretization errors on the flow solution for three canonical cases: scalar advection over a mountain, an atmosphere at rest over a hill, and forced advection over a hill. This study is completed using the Weather Research and Forecasting (WRF) model. …

We describe our new methodology for Adaptive Smoothed Particle Hydrodynamics (ASPH) and its application to problems in modeling material failure. We find that ASPH is often crucial for properly modeling such experiments, since in most cases the strain placed on materials is non-isotropic (such as a stretching rod), and without the directional adaptability of ASPH numerical failure due to SPH nodes losing contact in the straining direction can compete with or exceed the physical process of failure.

Studies of nuclear resonance fluorescence based applications are presented. Important for these applications are data for isotopes such as {sup 239}Pu. Nuclear resonance fluorescence measurements of {sup 239}Pu were performed at the free electron laser facility at UC Santa Barbara using photons from a bremsstrahlung beam with an endpoint energies between 4.0 MeV and 5.5 MeV. Though no discrete states with significant confidence level were measured, we have excluded the region above 27(3) eV-barns, or 4-sigma, where we would expect only a small chance of false positives. Details of the measurements and the results are presented here.

The solid-state properties of most elements are now well understood on the basis of quantum physics - with few exceptions, notably the element number 94, plutonium. Plutonium has six crystalline phases at ambient pressure, some of which are separated by unusual phase transitions with large discontinuities in volume, exhibit negative thermal expansion coefficients, or form exotic low-symmetry structures. The main challenge to explain these anomalous properties is that the characteristic ingredient of actinides, the 5f electronic states, are in the cross-over regime between the localized and delocalized (itinerant) behaviour in Pu. The early part of the actinide series with the 5f states being itinerant, i.e. part of the metallic bond, culminates with Pu; starting with Am (Z = 95), the 5f states are localized, nonbonding, and resemble the 4f states in lanthanides. Both itinerant and localized regimes are well covered by existing theories, but they cannot be simply interpolated due to the importance of dynamical electron-electron correlations. Here we present accurate quantum Monte Carlo calculations achieving previously inaccessible resolution. Obtained results demonstrate that interplay of the full Coulomb interaction vertex with spin-orbital coupling is crucial for understanding the experimentally observed spectral properties of plutonium near the Fermi level.

Oxide nanoparticles in Fe-16Cr ODS ferritic steel fabricated by mechanical alloying (MA) method have been examined using high-resolution transmission electron microscopy (HRTEM) techniques. A partial crystallization of oxide nanoparticles was frequently observed in as-fabricated ODS steel. The crystal structure of crystalline oxide particles is identified to be mainly Y{sub 4}Al{sub 2}O{sub 9} (YAM) with a monoclinic structure. Large nanoparticles with a diameter larger than 20 nm tend to be incoherent and have a nearly spherical shape, whereas small nanoparticles with a diameter smaller than 10 nm tend to be coherent or semi-coherent and have faceted boundaries. The oxide nanoparticles become fully crystallized after prolonged annealing at 900 C. These results lead us to propose a three-stage formation mechanism of oxide nanoparticles in MA/ODS steels.

The alpha-decay of plutonium leads to the age-related change in physical properties. This paper presents updated results of age-related effects on enriched and reference alloys measured from immersion density, dilatometry, and mechanical tests. After nearly 100 equivalent years of aging, both the immersion density and dilatometry show that the enriched alloys are decreasing in density by less than 0.02% per year and now exhibit a near linear density decrease, without void swelling. The tensile tests show that the aging process increases the strength of plutonium alloys, followed by possible saturation past 70 equivalent years of age. The ultimate goal of this work is to develop capabilities to predict physical properties changed by aging effects.

It can be natural to believe that many of the traditional issues of scale have been eliminated or at least greatly reduced via cloud computing. That is, if one can create a seemingly wellfunctioning cloud application that operates correctly on small or moderate-sized problems, then the very nature of cloud programming abstractions means that the same application will run as well on potentially significantly larger problems. In this paper, we present our experiences taking MODISAzure, our satellite data processing system built on the Windows Azure cloud computing platform, from the proof-of-concept stage to a point of being able to run on significantly larger problem sizes (e.g., from national-scale data sizes to global-scale data sizes). To our knowledge, this is the longest-running eScience application on the nascent Windows Azure platform. We found that while many infrastructure-level issues were thankfully masked from us by the cloud infrastructure, it was valuable to design additional redundancy and fault-tolerance capabilities such as transparent idempotent task retry and logging to support debugging of user code encountering unanticipated data issues. Further, we found that using a commercial cloud means anticipating inconsistent performance and black-box behavior of virtualized compute instances, as well as leveraging changing platform capabilities over …

We give an overview of a number of algebraic multigrid methods targeting finite element discretization problems. The focus is on the properties of the constructed hierarchy of coarse spaces that guarantee (two-grid) convergence. In particular, a necessary condition known as 'weak approximation property', and a sufficient one, referred to as 'strong approximation property' are discussed. Their role in proving convergence of the TG method (as iterative method) and also on the approximation properties of the AMG coarse spaces if used as discretization tool is pointed out. Some preliminary numerical results illustrating the latter aspect are also reported.

Advanced Radiographic Capability (ARC) project at the National Ignition Facility (NIF) is designed to produce energetic, ultrafast x-rays in the range of 70-100 keV for backlighting NIF targets. The chirped pulse amplification (CPA) laser system will deliver kilo-Joule pulses at an adjustable pulse duration from 1 ps to 50 ps. System complexity requires sophisticated simulation and modeling tools for design, performance prediction, and comprehension of experimental results. We provide a brief overview of ARC, present our main modeling tools, and describe important performance predictions. The laser system (Fig. 1) consists of an all-fiber front end, including chirped-fiber Bragg grating (CFBG) stretchers. The beam after the final fiber amplifier is split into two apertures and spatially shaped. The split beam first seeds a regenerative amplifier and is then amplified in a multi-pass Nd:glass amplifier. Next, the preamplified chirped pulse is split in time into four identical replicas and injected into one NIF Quad. At the output of the NIF beamline, each of the eight amplified pulses is compressed in an individual, folded, four-grating compressor. Compressor grating pairs have slightly different groove densities to enable compact folding geometry and eliminate adjacent beam cross-talk. Pulse duration is adjustable with a small, rack-mounted compressor …

The decay heat from radioactive waste that is to be disposed in the once proposed geologic repository at Yucca Mountain (YM) will significantly influence the moisture conditions in the fractured rock near emplacement tunnels (drifts). Additionally, large-scale convective cells will form in the open-air drifts and will serve as an important mechanism for the transport of vaporized pore water from the fractured rock in the drift center to the drift end. Such convective processes would also impact drift seepage, as evaporation could reduce the build up of liquid water at the tunnel wall. Characterizing and understanding these liquid water and vapor transport processes is critical for evaluating the performance of the repository, in terms of water-induced canister corrosion and subsequent radionuclide containment. To study such processes, we previously developed and applied an enhanced version of TOUGH2 that solves for natural convection in the drift. We then used the results from this previous study as a time-dependent boundary condition in a high-resolution seepage model, allowing for a computationally efficient means for simulating these processes. The results from the seepage model show that cases with strong natural convection effects are expected to improve the performance of the repository, since smaller relative humidity …

Longitudinal space-charge fields can generate substantial distortion of the rf-generated potential wells, fill the extraction kicker gap in the beam, affect the incoherent synchrotron tune spread, and have the potential for causing instability and longitudinal emittance growth. The net effective voltage per turn resulting from the space-charge self voltage and the ring inductive wall impedance ?0L is proportional to the slope of the beam current distribution e{beta}c {lambda}(s) and can be expressed as: V{sub s} = {partial_derivative}{lambda}(s)/{partial_derivative}s [g{sub 0}Z{sub 0}/2{beta}{gamma}{sup 2} - {omega}{sub 0}L]e{beta}cR where R = c/{omega}{sub 0} is the average machine radius, Z{sub 0} = 377 Ohm and g{sub 0} = 1 + 2ln(b/a) is the geometric space-charge constant, a and b are the beam radii and vacuum-chamber aperture. By introduction a tunable inductance L, e.g. of ferrite rings, the term in brackets and, consequently, the space-charge effect may be substantially reduced or canceled at some chosen energy [1]. This concept has been experimentally proven at the LANL Proton Storage Ring at LANL where three inductive inserts, each consisting of 30 'cores' of a cylindrically shaped ferrite with thickness of 1 inch, inner diameter of 5 inches, and an outer diameter of 8 inches, were installed. The magnetic …

Algebraic multigrid (AMG) solvers have proven to be extremely efficient on distributed-memory architectures. However, when executed on modern multicore cluster architectures, we face new challenges that can significantly harm AMG's performance. We discuss our experiences on such an architecture and present a set of techniques that help users to overcome the associated problems, including thread and process pinning and correct memory associations. We have implemented most of the techniques in a MultiCore SUPport library (MCSup), which helps to map OpenMP applications to multicore machines. We present results using both an MPI-only and a hybrid MPI/OpenMP model.

Grid-connected photovoltaic installations grew by 40% in 2009 compared with installations in 2008. California and New Jersey have the largest markets. Growth occurred in the residential and utility markets, but non-residential customer-sited installations did not change compared with the installations in 2008. Two small solar thermal electric plants were connected to the grid in 2009 with a combined capacity of 7 MW. The future prospects for solar thermal electric plants look bright, although developers are not expected to complete any new large plants until at least 2011. Solar water heating and solar space heating annual installations grew by 40% in 2008 compared with 2007. Hawaii, California, Puerto Rico, and Florida dominate this market. Solar pool heating annual installation capacity fell by 1% in 2008 following a dramatic decline of 15% in solar pool heating capacity in 2007 compared with 2006. Florida and California are the largest markets for solar pool heating. The economic decline in the real estate markets in Florida and California likely led to the decrease in pool installations and thus the dramatic decline in capacity installed of solar pool systems in 2007.