The authors have measured the relaxation time of hot electrons in short pulse laser-solid interactions using a picosecond time-resolved x-ray spectrometer and a time-integrated electron spectrometer. Employing laser intensities of 10{sup 17}, 10{sup 18}, and 10{sup 19} W/cm{sup 2}, they find increased laser coupling to hot electrons as the laser intensity becomes relativistic and thermalization of hot electrons at timescales on the order of 10 ps at all laser intensities. They propose a simple model based on collisional coupling and plasma expansion to describe the rapid relaxation of hot electrons. The agreement between the resulting K{sub {alpha}} time-history from this model with the experiments is best at highest laser intensity and less satisfactory at the two lower laser intensities.

Monte Carlo simulations are used to establish the potential of mean force between two globular proteins in an aqueous electrolyte solution. This potential includes nonelectrostatic contributions arising from dispersion forces first, between the globular proteins, and second, between ions in solution and between each ion and the globular protein. These latter contributions are missing from standard models. The potential of mean force, obtained from simulation, is fitted to an analytic equation. Using our analytic potential of mean force and Barker-Henderson perturbation theory, we obtain phase diagrams for lysozyme solutions that include stable and metastable fluid-fluid and solid-fluid phases when the electrolyte is 0.2 M NaSCN or NaI or NaCl. The nature of the electrolyte has a significant effect on the phase diagram.

The non-equilibrium dynamics of mixing, oscillations and equilibration is studied in a field theory of flavored neutral mesons that effectively models two flavors of mixed neutrinos, in interaction with other mesons that represent a thermal bath of hadrons or quarks and charged leptons. This model describes the general features of neutrino mixing and relaxation via charged currents in a medium. The reduced density matrix and the non-equilibrium effective action that describes the propagation of neutrinos is obtained by integrating out the bath degrees of freedom. We obtain the dispersion relations, mixing angles and relaxation rates of ``neutrino'' quasiparticles. The dispersion relations and mixing angles are of the same form as those of neutrinos in the medium, and the relaxation rates are given by $\Gamma_1(k) = \Gamma_{ee}(k) \cos^2\theta_m(k)+\Gamma_{\mu\mu}(k)\sin^2\theta_m(k); \Gamma_2(k)= \Gamma_{\mu\mu}(k) \cos^2\theta_m(k)+\Gamma_{ee}(k)\sin^2\theta_m(k) $ where $\Gamma_{\alpha\alpha}(k)$ are the relaxation rates of the flavor fields in \emph{absence} of mixing, and $\theta_m(k)$ is the mixing angle in the medium. A Weisskopf-Wigner approximation that describes the asymptotic time evolution in terms of a non-hermitian Hamiltonian is derived. At long time $>>\Gamma^{-1}_{1,2}$ ``neutrinos'' equilibrate with the bath. The equilibrium density matrix is nearly diagonal in the basis of eigenstates of an \emph{effective Hamiltonian that includes self-energy corrections …

Bromide and resting-cell bacteria tracer tests carried out in a sand and gravel aquifer at the USGS Cape Cod site in 1987 were reinterpreted using a three-dimensional stochastic approach and Lagrangian particle tracking numerical methods. Bacteria transport was strongly coupled to colloid filtration through functional dependence of local-scale colloid transport parameters on hydraulic conductivity and seepage velocity in a stochastic advection-dispersion/attachment-detachment model. Information on geostatistical characterization of the hydraulic conductivity (K) field from a nearby plot was utilized as input that was unavailable when the original analysis was carried out. A finite difference model for groundwater flow and a particle-tracking model of conservative solute transport was calibrated to the bromide-tracer breakthrough data using the aforementioned geostatistical parameters. An optimization routine was utilized to adjust the mean and variance of the lnK field over 100 realizations such that a best fit of a simulated, average bromide breakthrough curve is achieved. Once the optimal bromide fit was accomplished (based on adjusting the lnK statistical parameters in unconditional simulations), a stochastic particle-tracking model for the bacteria was run without adjustments to the local-scale colloid transport parameters. Good predictions of the mean bacteria breakthrough data were achieved using several approaches for modeling components of …

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The 'Computational Crystallography Toolbox' (cctbx, http://cctbx.sourceforge.net/) is the open-source component of the Phenix project (http://www.phenix-online.org/). Most recent cctbx developments are geared towards supporting new features of the phenix.refine application. Thus, the open-source mmtbx (macromolecular toolbox) module is currently being most rapidly developed. In this article we give an overview of some of the recent developments. However, the main theme of this article is the presentation of a light-weight example command-line application that was specifically developed for this newsletter: sequence alignment and superposition of two molecules read from files in PDB format. This involves parameter input based on the Phil module presented in Newsletter No. 5, fast reading of the PDB files with the new iotbx.pdb.input class, simple sequence alignment using the new mmtbx.alignment module, and use of the Kearsley (1989) superposition algorithm to find the least-squares solution for superposing C-alpha positions. The major steps are introduced individually, followed by a presentation of the complete application. The example application is deliberately limited in functionality to make it concise enough for this article. The main goal is to show how the open-source components are typically combined into an application. Even though the example is quite specific to macromolecular crystallography, we believe it …

We are developing ALE3D models to describe the thermal, chemical and mechanical behavior during the heating, ignition and explosive phases of various cookoff phenomena. The candidate models and numerical strategies are being evaluated using benchmark cookoff experiments. ALE3D is a three-dimensional computer code capable of solving the model equations in a coupled fashion through all the phases of the cookoff in a single calculation. For the cookoff experiments, we are interested in representing behavior on widely varying timescales. We have used an implicit hydrodynamics option during the heating phase and an explicit solution method during the explosive phase. To complicate the modeling problem, high heat fluxes cause rapid temperature increases in boundary layers and lead to the formation of gaps between energetic and structural materials and ignition on surfaces. The initially solid energetic and structural materials react to produce gases, which fill the gaps. These materials can also melt and flow. Since an implicit solution method is used, simple no-strength materials models can no longer be used for liquids and gases. In this paper, we discuss and demonstrate choices of materials models for solid/liquid/gas mixtures to be used in conjunction with the implicit solution method. In addition, results are given …

Uranium-lead ratios (commonly represented as {sup 238}U/{sup 204}Pb = {mu}) calculated for the sources of martian basalts preserve a record of petrogenetic processes that operated during early planetary differentiation and formation of martian geochemical reservoirs. To better define the range of {mu} values represented by the source regions of martian basalts, we completed U-Pb elemental and isotopic analyses on whole rock, mineral and leachate fractions from the martian meteorite Queen Alexandra Range 94201 (QUE 94201). The whole rock and silicate mineral fractions have unradiogenic Pb isotopic compositions that define a narrow range ({sup 206}Pb/{sup 204}Pb = 11.16-11.61). In contrast, the Pb isotopic compositions of weak HCl leachates are more variable and radiogenic. The intersection of the QUE 94201 data array with terrestrial Pb in {sup 206}Pb/{sup 204}Pb-{sup 207}Pb/{sup 204}Pb-{sup 208}Pb/{sup 204}Pb compositional space is consistent with varying amounts of terrestrial contamination in these fractions. We calculate that only 1-7% contamination is present in the purified silicate mineral and whole rock fractions, whereas the HCl leachates contain up to 86% terrestrial contamination. Despite the contamination, we are able to use the U-Pb data to determine the initial {sup 206}Pb/{sup 204}Pb of QUE 94201 (11.086 {+-} 0.008) and calculate the {mu} value …

We performed a computational and experimental analysis of fast cookoff of LX-10 (94.7% HMX, 5.3% Viton A) confined in a 2 kbar steel tube with reinforced end caps. A Scaled-Thermal-Explosion-eXperiment (STEX) was completed in which three radiant heaters were used to heat the vessel until ignition, resulting in a moderately violent explosion after 20.4 minutes. Thermocouple measurements showed tube temperatures as high as 340 C at ignition and LX-10 surface temperatures as high as 279 C, which is near the melting point of HMX. Three micro-power radar systems were used to measure mean fragment velocities of 840 m/s. Photonics Doppler Velocimeters (PDVs) showed a rapid acceleration of fragments over 80 {micro}s. A one-dimensional ALE3D cookoff model at the vessel midplane was used to simulate the heating, thermal expansion, LX-10 decomposition composition, and closing of the gap between the HE (High Explosive) and vessel wall. Although the ALE3D simulation terminated before ignition, the model provided a good representation of heat transfer through the case and across the dynamic gap to the explosive.

This conference's focus was the peaceful uses of the atom and their implications for nuclear science, energy security, nuclear medicine and national security. The conference also provided the setting for the presentation of the prestigious Enrico Fermi Prize, a Presidential Award which recognizes the contributions of distinguished members of the scientific community for a lifetime of exceptional achievement in the science and technology of nuclear, atomic, molecular, and particle interactions and effects. An impressive group of distinguished speakers addressed various issues that included: the impact and legacy of the Eisenhower Administration’s “Atoms for Peace” concept, the current and future role of nuclear power as an energy source, the challenges of controlling and accounting for existing fissile material, and the horizons of discovery for particle or high-energy physics. The basic goal of the conference was to examine what has been accomplished over the past fifty years as well as to peer into the future to gain insights into what may occur in the fields of nuclear energy, nuclear science, nuclear medicine, and the control of nuclear materials.

Absolute line emission cross sections are presented for 1 keV/amu charge exchange collisions of multiply charged solar wind ions with H{sub 2}O, H, O, CO{sub 2}, and CO cometary targets. The present calculations are contrasted with available laboratory data. A parameter-free model is used to successfully predict the recently observed x-ray spectra of comet C/LINEAR 1999 S4. We show that the resulting spectrum is extremely sensitive to the time variations of the solar wind composition. Our results suggest that orbiting x-ray satellites may be a viable way to predict the solar wind intensities and composition on the Earth many hours before the ions reach the earth.

Development and poverty eradication are urgent andoverriding goals internationally. The World Summit on SustainableDevelopment made clear the need for increased access to affordable,reliable and cleaner energy and the international community agreed in theDelhi Declaration on Climate Change and Sustainable Development on theimportance of the development agenda in considering any climate changeapproach. To this end, six countries (Australia, China, India, Japan,Republic of Korea and the United States) have come together to form theAsia Pacific Partnership in accordance with their respective nationalcircumstances, to develop, deploy and transfer cleaner, more efficienttechnologies and to meet national pollution reduction, energy securityand climate change concerns consistent with the principles of the U.N.Framework Convention on Climate Change (UNFCCC). The APP builds on thefoundation of existing bilateral and multilateral initiativescomplements.APP has established eight public-private sector Task Forcescovering: (1) cleaner fossil energy; (2) renewable energy and distributedgeneration; (3) power generation and transmission; (4) steel; (5)aluminium; (6) cement; (7) coal mining; and (8) buildings and appliances.As a priority, each Task Force will formulate detailed action plansoutlining both immediate and medium-term specific actions, includingpossible "flagship" projects and relevant indicators of progress by 31August 2006. The partnership will help the partners build human andinstitutional capacity to strengthen cooperative efforts, and will seekopportunities …

Ablative targets for the National Ignition Campaign (NIC) have been fabricated by sputter coating spherical mandrels made of glow discharge polymer (GDP) with graded copper doped beryllium (Be) layers. The inner mandrel must be completely removed to meet specific ignition design requirements. The process of removing the mandrel requires elevated temperature in the presence of oxygen. However, elevating the temperature in air also oxidizes the Be and can cause blistering on the inner surface of the Be shell. This paper will discuss a refined technique, which removes the GDP mandrel without compromising the integrity of the inner Be surface. The oxygen gradient that develops during the mandrel removal and the impact of its presence will also be discussed.

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Aluminum clad research reactor spent nuclear fuel (SNF) is currently being consolidated in wet storage basins (pools). Approximately 20 metric tons (heavy metal) of aluminum-based spent nuclear fuel (Al-SNF) is being consolidated for treatment, packaging, interim storage, and preparation for ultimate disposal in a geologic repository. The storage and disposal of Al-SNF are subject to requirements that provide for safety and acceptable radionuclide release. The options studied for interim storage of SNF include wet storage and dry storage. Two options have also been studied to develop the technical basis for the qualification and repository disposal of aluminum spent fuel. The two options studied include Direct Disposal and Melt-Dilute treatment. The implementation of these options present relative benefits and challenges. Both the Direct Disposal and the Melt-Dilute treatment options have been developed and their technical viability assessed. Adaptation of the melt-dilute technology for the treatment of spent fuel offers the benefits of converting the spent fuel into a proliferation resistant form and/or significantly reducing the volume of the spent fuel. A Mobile Melt-Dilute system concept has emerged to realize these benefits and a prototype system developed. The application of the melt-dilute technology for the treatment of legacy nuclear materials has been …

We report on recent developments with the Purgatorio code, a new implementation of Liberman's Inferno model. This fully relativistic average atom code uses phase shift tracking and an efficient refinement scheme to provide an accurate description of continuum states. The resulting equations of state accurately represent the atomic shell-related features which are absent in Thomas-Fermi-based approaches. We discuss various representations of the exchange potential and some of the ambiguities in the choice of the effective charge Z* in average atom models, both of which affect predictions of electrical conductivities and radiative properties.

The axoneme, which forms the core of eukaryotic flagella and cilia, is one of the largest macromolecular machines with a structure that is largely conserved from protists to mammals. Microtubule doublets are structural components of axonemes containing a number of proteins besides tubulin, and are usually found in arrays of nine doublets arranged around two singlet microtubules. Coordinated sliding of adjacent doublets, which involves a host of other proteins in the axoneme, produces periodic beating movements of the axoneme. We have obtained a 3D density map of intact microtubule doublets using cryo-electron tomography and image averaging. Our map, with a resolution of about 3 nm, provides insights into locations of particular proteins within the doublets and the structural features of the doublets that define their mechanical properties. We identify likely candidates for several of these non-tubulin components of the doublets. This work offers novel insight on how tubulin protofilaments and accessory proteins attach together to form the doublets and provides a structural basis for understanding doublet function in axonemes.

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Single crystalline copper was subjected to quasi-isentropic compression via gas-gun and laser loading at pressures between 18 GPa and 59 GPa. The deformation substructure was analyzed via transmission electron microscopy (TEM). Twins and laths were evident at the highest pressures, and stacking faults and dislocation cells in the intermediate and lowest pressures, respectively. The Preston-Tonks-Wallace (PTW) constitutive description was used to model the slip-twinning process in both cases.

There are two compelling reasons for understanding source term and near-field processes in a radioactive waste geologic repository. First, almost all of the radioactivity is initially in the waste form, mainly in the spent nuclear fuel (SNF) or nuclear waste glass. Second, over long periods, after the engineered barriers are degraded, the waste form is a primary control on the release of radioactivity. Thus, it is essential to know the physical and chemical state of the waste form after hundreds of thousands of years. The United States Department of Energy's Yucca Mountain Repository Program has initiated a long-term program to develop a basic understanding of the fundamental mechanisms of radionuclide release and a quantification of the release as repository conditions evolve over time. Specifically, the research program addresses four critical areas: (a) SNF dissolution mechanisms and rates; (b) formation and properties of U{sup 6+}-secondary phases; (c) waste form-waste package interactions in the near-field; and (d) integration of in-package chemical and physical processes. The ultimate goal is to integrate the scientific results into a larger scale model of source term and near-field processes. This integrated model will be used to provide a basis for understanding the behavior of the source term …

One of the outstanding issues in the quantum instanton (QI) theory (or any transition state-type theory) for thermal rate constants of chemical reactions is the choice of an appropriate ''dividing surface'' (DS) that separates reactants and products. (In the general version of the QI theory, there are actually two dividing surfaces involved.) This paper shows one simple and general way for choosing DS's for use in QI Theory, namely using the family of (hyper) planes normal to the minimum energy path (MEP) on the potential energy surface at various distances s along it. Here the reaction coordinate is not one of the dynamical coordinates of the system (which will in general be the Cartesian coordinates of the atoms), but rather simply a parameter which specifies the DS. It is also shown how this idea can be implemented for an N-atom system in 3d space in a way that preserves overall translational and rotational invariance. Numerical application to a simple system (the colliner H + H{sub 2} reaction) is presented to illustrate the procedure.

We present an analytical model that explains how in humidenvironments the electric field near a sharp tip enhances the formationof water meniscii and bridges between tip and sample. The predictions ofthe model are compared with experimental measurements of the criticaldistance where the field strength causes bridge formation.

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Recently Ciuchini, Pierini and Silvestrini proposed a method for constraining CKM parameters in B {yields} K{pi}{pi} and B{sub s} {yields} K{pi}{pi} through phase measurements of amplitudes involving I = 3/2 K*{pi} final states. We show that complementary information on CKM parameters may be obtained by studying the phases of {Delta}I = 1 B {yields} (K*{pi}){sub I = 1/2}, B{sub s} {yields} (K* {bar K}){sub l=1} and B{sub s} {yields} ({bar K}* K){sub I=1} amplitudes. Hadronic uncertainties in these constraints from electroweak penguin operators O{sub 9} and O{sub 10}, studied using flavor SU(3), are shown to be very small in B {yields} K{pi}{pi} and B{sub s} {yields} K{pi}{pi} and somewhat larger in B{sub s} {yields} K{bar K}{pi}. The first processes imply a precise linear relation between {bar {rho}} and {bar {eta}}, with a measurable slope and an intercept at {bar {eta}} = 0 involving a theoretical error of 0.03. The decays B{sub s} {yields} K{pi}{pi} permit a measurement of involving a theoretical error below a degree. We note that while time-dependence is required when studying B{sup 0} decays at the {Upsilon}(4S), it is not needed when studying B{sub s} decays at hadronic colliders.