A detailed chemical kinetic mechanism for 2,4,6-tri-nitrotoluene (TNT) has been developed to explore problems of explosive performance and soot formation during the destruction of munitions. The TNT mechanism treats only gas-phase reactions. Reactions for the decomposition of TNT and for the consumption of intermediate products formed from TNT are assembled based on information from the literature and on current understanding of aromatic chemistry. Thermodynamic properties of intermediate and radical species are estimated by group additivity. Reaction paths are developed based on similar paths for aromatic hydrocarbons. Reaction-rate constant expressions are estimated from the literature and from analogous reactions where the rate constants are available. The detailed reaction mechanism for TNT is added to existing reaction mechanisms for RDX and for hydrocarbons. Computed results show the effect of oxygen concentration on the amount of soot precursors that are formed in the combustion of RDX and TNT mixtures in N{sub 2}/O{sub 2} mixtures.

The application of ultra-sensitive heavy isotope measurements continues to expand in a variety of fields relevant to the management of nuclear materials, including nuclear isotope forensics and radiobioassay. We have developed a heavy isotope accelerator mass spectrometry (AMS) system at Lawrence Livermore National Laboratory's (LLNL) Center for Accelerator Mass Spectrometry (CAMS). The system was designed particularly for the measurement of actinide concentrations and isotopic ratios, but also allows the measurement of other heavy isotopes such as {sup 129}I. The system includes a fast isotope switching capability that allows flexibility in isotope selection and for the quasi-continuous normalization to a reference isotope spike. Current background levels for {sup 239}Pu and {sup 240}Pu are equivalent to <10{sup 6} atoms and measurements of known materials indicate that our {sup 239}Pu and {sup 240}Pu measurements are accurate and precise for samples containing from {approx}10{sup 12} atoms down to the Bq level ({approx}10{sup 6} atoms). Recent exploitation of the fast isotope switching capability has allowed the quasi-simultaneous measurement of several Pu isotopes in individual samples. Our AMS measurement capability has been extended to U isotopes, with particular emphasis on {sup 236}U. Our current {sup 236}U background level is equivalent to {approx}10{sup 6} atoms and the …

Differential forms offer a convenient way to classify physical quantities and set up computational problems. By observing the dimensionality and type of derivatives (divergence,curl,gradient) applied to a quantity, an appropriate differential form can be chosen for that quantity. To use these differential forms in a simulation, the forms must be discretized using basis functions. The 0-form through 2-form basis functions are formed for surfaces. Twisted 1-form and 2-form bases will be presented in this paper. Twisted 1-form (1-forms) basis functions ({Lambda}) are divergence-conforming edge basis functions with units m{sup -1}. They are appropriate for representing vector quantities with continuous normal components, and they belong to the same function space as the commonly used RWG bases [1]. They are used here to formulate the frequency-domain EFIE with Galerkin testing. The 2-form basis functions (f) are scalar basis functions with units m{sup -2} and with no enforced continuity between elements. At lowest order, the 2-form basis functions are similar to pulse basis functions. They are used here to formulate an electrostatic integral equation. It should be noted that the derivative of an n-form differential form basis function is an (n+1)-form, i.e. the derivative of a 1-form basis function is a 2-form. Because …

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We construct the New Minimal Standard Model that incorporates the new discoveries of physics beyond the Minimal Standard Model (MSM): Dark Energy, non-baryonic Dark Matter, neutrino masses, as well as baryon asymmetry and cosmic inflation, adopting the principle of minimal particle content and the most general renormalizable Lagrangian. We base the model purely on empirical facts rather than aesthetics. We need only six new degrees of freedom beyond the MSM. It is free from excessive flavor-changing effects, CP violation, too-rapid proton decay, problems with electroweak precision data, and unwanted cosmological relics. Any model of physics beyond the MSM should be measured against the phenomenological success of this model.

The pulse radiolysis of N2O saturated aqueous solutions of KSCN was studied under neutral pH conditions. The observed optical absorption spectrum of the SCN• radical in solution is more complex than previously reported, but it is in good agreement with that measured in the gas phase. Kinetic traces at 330 nm and 472 nm corresponding to SCN• and (SCN)2•¯, respectively, were fit using a Monte Carlo simulation kinetic model. The rate coefficient for the oxidation of SCN¯ ions by OH radicals, an important reaction used in competition kinetics measurements, was found to be 1.4 ± 0.1 x 1010 M-1 s-1, about 30 % higher than the normally accepted value. A detailed discussion of the reaction mechanism is presented.

We study the diffusion of self-interstitial atoms (SIAs) and SIA clusters in vanadium via molecular dynamics simulations with an improved Finnis-Sinclair potential (fit to first-principles results for SIA structure and energetics). The present results demonstrate that single SIAs exist in a <111>-dumbbell configuration and migrate easily along <111> directions. Changes of direction through rotations into other <111> directions are infrequent at low temperatures, but become prominent at higher temperatures, thereby changing the migration path from predominantly one-dimensional to almost isotropically three-dimensional. SIA clusters (i.e., clusters of <111>-dumbbells) can be described as perfect prismatic dislocation loops with Burgers vector and habit planes of 1/2<111>{l_brace}220{r_brace} that migrate only along their glide cylinder. SIA clusters also migrate along <111>-directions, but do not rotate. Both single SIAs and their clusters exhibit a highly non-Arrhenius diffusivity, which originates from a combination of a temperature dependent correlation factor and the presence of very low migration barriers. At low temperature, the diffusion is approximately Arrhenius, while above room temperature, the diffusivity is a linear function of temperature. A simple model is proposed to describe these diffusion regimes and the transition between them.

An experiment was conducted to investigate the role of weld residual stress on stress corrosion cracking in welded carbon steel plates prototypic to those used for nuclear waste storage tanks. Carbon steel specimen plates were butt-joined with Gas Metal Arc Welding technique. Initial cracks (seed cracks) were machined across the weld and in the heat affected zone. These specimen plates were then submerged in a simulated high level radioactive waste chemistry environment. Stress corrosion cracking occurred in the as-welded plate but not in the stress-relieved duplicate. A detailed finite element analysis to simulate exactly the welding process was carried out, and the resulting temperature history was used to calculate the residual stress distribution in the plate for characterizing the observed stress corrosion cracking. It was shown that the cracking can be predicted for the through-thickness cracks perpendicular to the weld by comparing the experimental KISCC to the calculated stress intensity factors due to the welding residual stress. The predicted crack lengths agree reasonably well with the test data. The final crack lengths appear to be dependent on the details of welding and the sequence of machining the seed cracks, consistent with the prediction.

We describe a hot-filament chemical vapor deposition process for growing freestanding nanostructured diamond films, {approx}80 {micro}m thick, with residual tensile stress levels {le} 90 MPa. We characterize the film microstructure, mechanical properties, chemical bond distribution, and elemental composition. Results show that our films are nanostructured with columnar grain diameters of {le} 150 nm and a highly variable grain length along the growth direction of {approx}50-1500 nm. These films have a rms surface roughness of {le} 200 nm for a 300 x 400 {micro}m{sup 2} scan, which is about one order of magnitude lower than the roughness of typical microcrystalline diamond films of comparable thickness. Soft x-ray absorption near-edge structure (XANES) spectroscopy indicates a large percentage of sp{sup 3} bonding in the films,consistent with a high hardness of 66 GPa. Nanoindentation and XANES results are also consistent with a high phase and elemental purity of the films, directly measured by x-ray and electron diffraction, Rutherford backscattering spectrometry, and elastic recoil detection analysis. Cross-sectional transmission electron microscopy reveals a large density of planar defects within the grains, suggesting a high rate of secondary nucleation during film growth. These films represent a new class of smooth, ultra-thick nanostructured diamond.

The seesaw mechanism that explains the small neutrino masses comes naturally with supersymmetric (SUSY) grand unification and leptogenesis. However, the framework suffers from the SUSY flavor and CP problems, and has a severe cosmological gravitino problem. We propose anomaly mediation as a simple solution to all these problems, which is viable once supplemented by the D-terms for U(1)_Y and U(1)_B-L. Even though the right-handed neutrino mass explicitly breaks U(1)_B-L and hence reintroduces the flavor problem, we show that it lacks the logarithmic enhancement and poses no threat to the framework. The thermal leptogenesis is then made easily consistent with the gravitino constraint.

Actinide physics has seen a remarkable focus the last decade or so due to the combination of improved experimental diamond-anvil-cell techniques and the development of fast computers and more advanced theory. All f-electron systems are expected to have multiphase phase diagrams due to the sensitivity of the f-electron band to external influences such as pressure and temperature. For instance, compression of an f-electron metal generally causes the occupation of f-states to change due to the shift of these bands relative to others. This can in some cases, as in the Ce-Th system, cause the crystal to adopt a lower symmetry structure at elevated pressures. Here we study the phase stabilities of Ce, Th, and the Ce-Th system as a function of compression. Theoretically, both Ce and Th metals are rather well described within the DFT, although a proper treatment of the Ce-Th alloys has not yet been presented. In the present paper we revisit this problem by applying the modern theory of random alloys based on the coherent potential approximation (CPA).

In Escherichia coli DNA replication is carried out by the coordinated action of the proteins within a replisome. After replication initiation, the two bidirectionally oriented replisomes from a single origin are colocalized into higher-order structures termed replication factories. The factory model postulated that the two replisomes are also functionally coupled. We tested this hypothesis by using DNA combing and whole-genome microarrays. Nascent DNA surrounding oriC in single, combed chromosomes showed instead that one replisome, usually the leftward one, was significantly ahead of the other 70% of the time. We next used microarrays to follow replication throughout the genome by measuring DNA copy number. We found in multiple E. coli strains that the replisomes are independent, with the leftward replisome ahead of the rightward one. The size of the bias was strain-specific, varying from 50 to 130 kb in the array results. When we artificially blocked one replisome, the other continued unabated, again demonstrating independence. We suggest an improved version of the factory model that retains the advantages of threading DNA through colocalized replisomes at about equal rates, but allows the cell flexibility to overcome obstacles encountered during elongation.

This paper describes a simple image processing algorithm for identifying and smoothing cell membranes in tomographic reconstructions of electron micrographs of frozen bacteria.

[1] The electrical conductivity ({sigma}) was measured for a single crystal of San Carlos olivine (Fo{sub 89.1}) for all three principal orientations over oxygen fugacities 10{sup -7} < fO{sub 2} < 10{sup 1} Pa at 1100, 1200, and 1300 C. Fe-doped Pt electrodes were used in conjunction with a conservative range of fO{sub 2}, T, and time to reduce Fe loss resulting in data that is {approx}0.15 log units higher in conductivity than previous studies. At 1200 C and fO{sub 2} = 10{sup -1} Pa, {sigma}{sub [100]} = 10{sup -2.27} S/m, {sigma}{sub [010]} = 10{sup -2.49} S/m, {sigma}{sub [001]} = 10{sup -2.40} S/m. The dependences of {sigma} on T and fO{sub 2} have been simultaneously modeled with undifferentiated mixed conduction of small polarons and Mg vacancies to obtain steady-state fO{sub 2}-independent activation energies: Ea{sub [100]} = 0.32 eV, Ea{sub [010]} = 0.56 eV, Ea{sub [001]} = 0.71 eV. A single crystal of dry olivine would provide a maximum of {approx}10{sup 0.4} S/m azimuthal {sigma} contrast for T < 1500 C. The anisotropic results are combined to create an isotropic model with Ea = 0.53 eV.

We have carried out a systematic study of the effects of irradiation on the electronic and optical properties of InGaN alloys over the entire composition range. High energy electrons, protons, and {sup 4}He{sup +} were used to produce displacement damage doses (D{sub d}) spanning over five orders of magnitude. The free electron concentrations in InN and In-rich InGaN increase with D{sub d} and finally saturate after a sufficiently high D{sub d}. The saturation of carrier density is attributed to the formation of native donors and the Fermi level pinning at the Fermi Stabilization Energy (E{sub FS}), as predicted by the amphoteric native defect model. Electrochemical capacitance-voltage (ECV) measurements reveal a surface electron accumulation whose concentration is determined by pinning at E{sub FS}.

The World Energy Council's recent study examined the potential of energy end-use technologies and of research, development, and demonstration (RD&D) into these technologies on a global scale. Surprises are likely, but nevertheless, current research and development offer a picture of what might happen in the future as new technologies face the competition of the marketplace. Given the breadth of energy end-use technologies and the differences between regions and economic conditions, the study focused on technologies that appear most important from today's vantage point. Globally, robust research and development followed by demonstrations of new end-use technologies can potentially save at least 110 EJ/year by 2020 and over 300 EJ/year by 2050. If achieved, this translates to worldwide energy savings of as much as 25% by 2020 and over 40% by 2050, over what may be required without these technologies. It is almost certain that no single technology, or even a small set of technologies, will dominate in meeting the needs of the globe in any foreseeable timeframe. Absent a significant joint government-industry effort on end-use technology RD&D, the technologies needed will not be ready for the marketplace in the timeframes required with even the most pessimistic scenarios. Based on previous detailed …

PKS 1138-262 is a massive radio galaxy at z = 2.16 surrounded by overdensities of Ly{alpha} emitters, H{alpha} emitters, EROs and X-ray emitters. Numerous lines of evidence exist that it is located in a forming cluster. We report on Keck spectroscopy of candidate members of this protocluster, including nine of the 18 X-ray sources detected by Pentericci et al. (2002) in this field. Two of these X-ray sources (not counting PKS 1138-262 itself) were previously confirmed to be members of the protocluster; we have discovered that an additional two (both AGN) are members of a filamentary structure, at least 3.5 Mpc in projection, aligned with the radio jet axis, the 150 kpc-sized emission-line halo, and the extended X-ray emission around the radio galaxy. Three of the nine X-ray sources observed are lower redshift AGN, and three are M-dwarf stars.

We have determined the melting temperature of formic acid (HCOOH) to 8.5 GPa using infrared absorption spectroscopy, Raman spectroscopy and visual observation of samples in a resistively heated diamond-anvil cell. The experimentally determined melting curve compares favorably with a two-phase thermodynamic model. Decomposition reactions were observed above the melting temperature up to a pressure of 6.5 GPa, where principal products were CO{sub 2}, H{sub 2}O and CO. At pressures above 6.5 GPa, decomposition led to solid-like reaction products. Infrared and Raman spectra of these recovered products indicate that pressure affects the nature of carbon-carbon bonding.

For three days in late September last year, some sixty experts in RF superconductivity from around the world came together at Argonne to discuss how to push the limits of RF superconductivity for particle accelerators. It was an intense workshop with in-depth presentations and ample discussions. There was added excitement due to the fact that, a few days before the workshop, the International Technology Recommendation Panel had decided in favor of superconducting technology for the International Linear Collider (ILC), the next major high-energy physics accelerator project. Superconducting RF technology is also important for other large accelerator projects that are either imminent or under active discussion at this time, such as the Rare Isotope Accelerator (RIA) for nuclear physics, energy recovery linacs (ERLs), and x-ray free-electron lasers. For these accelerators, the capability in maximum accelerating gradient and/or the Q value is essential to limit the length and/or operating cost of the accelerators. The technological progress of superconducting accelerators during the past two decades has been truly remarkable, both in low-frequency structures for acceleration of protons and ions as well as in high-frequency structures for electrons. The requirements of future accelerators demand an even higher level of performance. The topics of this …

A hybrid spectral/compact solver for variable-density viscous incompressible flow is described. Parallelization strategies for the FFTs and band-diagonal matrices are discussed and compared. Transpose methods are found to be highly competitive with direct block parallel methods when the problem is scaled to tens of thousands of processors. Various mapping strategies for the IBM BlueGene/L torus configuration of processors are explored. By optimizing the communication, we have achieved virtually perfect scaling to 32768 nodes. Furthermore, communication rates come very close to the theoretical peak speed of the BlueGene/L network with sustained computation in the TeraFLOPS range.

One approach for heating a target to ''Warm Dense Matter'' conditions (similar, for example, to the interiors of giant planets or certain stages in Inertial Confinement Fusion targets), is to use intense ion beams as the heating source (see refs.[6] and [7] and references therein for motivation and accelerator concepts). By consideration of ion beam phase space constraints, both at the injector, and at the final focus, and consideration of simple equations of state and relations for ion stopping, approximate conditions at a target foil may be calculated. Thus target temperature and pressure may be calculated as a function of ion mass, ion energy, pulse duration, velocity tilt, and other accelerator parameters. We connect some of these basic parameters to help search the extensive parameter space (including ion mass, ion energy, total charge in beam pulse, beam emittance, target thickness and density).

Microwave measurement and tuning of accelerator structures are important issues for the current and next generation of high energy physics machines. Application of these measurements both before and after high power processing can reveal information about the structure but may be misinterpreted if measurement conditions are not carefully controlled. For this reason extensive studies to characterize the microwave measurements have been made at SLAC. For the bead pull a reproducible measurement of less than 1 degree of phase accuracy in total phase drift is needed in order to resolve issues such as phase changes due to structure damage during high power testing. Factors contributing to measurement errors include temperature drift, mechanical vibration, and limitations of measurement equipment such as the network analyzer. Results of this continuing effort will be presented.

We extend the perturbative argument of helicity amplitudes to the two-body baryonic decays of B decays.

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