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A novel model has been developed to capture size scale and gradient effects within the context of continuum crystal plasticity by explicitly incorporating details of dislocation transport, coupling dislocation transport to slip, evolving spatial distributions of dislocations consistent with the flux, and capturing the interactions among various dislocation populations. Dislocation flux and density are treated as nodal degrees of freedom in the finite element model, and they are determined as part of the global system of equations. The creation, annihilation and flux of dislocations between elements are related by transport equations. Crystallographic slip is coupled to the dislocation flux and the stress state. The resultant gradients in dislocation density and local lattice rotations are analyzed for geometrically necessary and statistically stored dislocation contents that contribute to strength and hardening. Grain boundaries are treated as surfaces where dislocation flux is restricted depending on the relative orientations of the neighboring grains. Numerical results show different behavior near free surfaces and non-deforming surfaces resulting from differing levels of dislocation transmission. Simulations also show development of dislocation pile-ups at grain boundaries and an increase in flow strength reminiscent of the Hall-Petch model. The dislocation patterns have a characteristic size independent of the numerical discretization.

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The authors are in the re-evaluating of all the actinide cross section evaluations in LLNL's ENDL database, starting with uranium and focusing on inventory changing reactions. This article describes their first serious pass at updating the uranium cross section data, including estimates of cross section uncertainties. Furthermore, they are developing new tools to automate the re-evaluation and this article contains some preliminary results from these codes, namely the {sup 235}U(n, 2n) and {sup 238}U(n, 2n) evaluations.

Gas scrubbers for air-pollution control of volatile organic compounds (VOC) cover a wide range of technologies. In this review, we have attempted to evaluate the single-pass scrubber destruction and removal efficiencies (DREs) for a range of gas-scrubber technologies. We have focused primarily on typical industrial DREs for the various technologies, typical problems, and any DRE-related experiential information available. The very limited literature citations found suggest significant differences between actual versus design performance in some technologies. The potentially significant role of maintenance in maintaining DREs was also investigated for those technologies. An in-depth portrayal of the entire gas scrubbing industry is elusive. Available literature sources suggest significant differences between actual versus design performance in some technologies. Lack of scrubber system maintenance can contribute to even larger variances. ''Typical'' industrial single-pass performance of commonly used VOC gas scrubbers generally ranged from {approx}80 to 99%. Imperfect solid and/or liquid particulates capture (possibly as low as 95% despite design for 99+% capture efficiency) can also lead to VOC releases. Changing the VOC composition in the gas stream without modifying scrubber equipment or operating conditions could also lead to significant deterioration in attainable destruction and removal efficiencies.

This study was focused on meeting the following objectives concerning the process of methyl tertiary butyl ether (MTBE) biodegradation, with the goal of optimizing this process in situ: 1. Assess whether intrinsic bioattenuation of MTBE is feasible under aerobic conditions across several contaminated sites. 2. Determine the effect of co-contaminants, specifically water-soluble gasoline components (most notably benzene, toluene, ethylbenzene and xylenes [BTEX]) on MTBE biodegradation. 3. Determine whether microbial and/or chemical factors contribute to different MTBE degradative activities. 4. Isolate and characterize MTBE-degrading microorganisms from sediments in which MTBE biodegradation was observed.

This project had two main objectives. The first major goal was to develop new, powerful computational simulation capabilities. It was important that these tools have the combination of the accuracy needed to describe the quantum mechanical nature of nanoscale systems and the efficiency required to be applied to realistic, experimentally derived materials. The second major goal was to apply these computational methods to calculate and predict the properties of quantum dots--initially composed of silicon, but then of other elements--which could be used to build novel nanotechnology devices. The driving factor of our purpose has been that, through the development and successful application of these tools, we would generate a new capability at LLNL that could be used to make nanostructured materials ''smarter'', e.g., by selectively predicting how to engineering specific, desired properties. To carry out the necessary work to successfully complete this project and deliver on our goals, we established a two-pronged effort from the beginning: (1) to work on developing new, more efficient algorithms and quantum simulation tools, and (2) to solve problems and make predictions regarding properties of quantum dots which were being studied experimentally here at Livermore.

Extreme conditions of density and temperature of interest to DNT are similar to conditions of low-altitude atmospheres of neutron stars. Consequently, HED experimental capabilities being developed at LLNL (NIF, petawatt lasers) will open the door to laboratory studies of neutron star atmospheres. This capability will seed a new era in the study of extreme physics generated by strongly radiation dominated flows and laser-plasma interactions for the laboratory study of distant astrophysical phenomena. Indeed as has been noted by the recent Davidsen report on Frontiers of HEDPP (p. 85) ''Accretion disks and atmospheres of neutron stars likely fall in the radiation-dominated regimes, where the radiation pressure dominates the particle pressure. Unique dynamics can ensue in such a radiation dominated plasma, especially in the presence of turbulent flows and magnetic fields. With the next generation of HED facilities such as ZR, NIF, coupled with ultra-intense laser ''heater beams'', it may become possible to create radiation-dominated plasma conditions in the laboratory relevant to neutron star (and black hole) accretion dynamics''. With the recent advent of the Rossi XTE time-resolved x-ray satellite, we have entered a new era in our ability to probe the physics and dynamics of neutron stars and black holes on …

The INCCA (Integrated Climate and Carbon) strategic initiative developed and applied the ability to simulate the fate and climate impact of fossil fuel-derived carbon dioxide (CO{sub 2}) on a global scale. Coupled climate and carbon cycle modeling like that of INCCA is required to understand and predict the future environmental impacts of fossil fuel burning. At present, atmospheric CO{sub 2} concentrations are prescribed, not simulated, in large climate models. Credible simulations of the entire climate system, however, need to predict time-evolving climate forcing using anthropogenic emissions as the fundamental input. Predicting atmospheric CO{sub 2} concentrations represents a substantial scientific advance because there are large natural sources and sinks of carbon that are likely to change as a result of climate change. Both terrestrial (e.g., vegetation on land) and oceanic components of the carbon cycle are known to be sensitive to climate change. Estimates of the amount of man-made CO{sub 2} that will accumulate in the atmosphere depend on understanding the carbon cycle. For this reason, models that use CO{sub 2} emissions, not prescribed atmospheric concentrations, as fundamental inputs are required to directly address greenhouse-related questions of interest to policymakers.

The goal of the project was to understand the effect of shocks on the subsequent mechanical response of metals. The framework revolves around the sequence and timing of events during shock loading. A shock will transmit through a solid at speed of several mm per {micro}s. The result of the shock passage is a step change in the velocity of the material. This subsequent velocity will cause deformation in the material that could extend in time to several 10s or 100s of {micro}s after the passage of the shock. How the material responds in this timeframe after shock passage is intimately related to its mechanical properties. The mechanical properties of interest are the stress-strain response, the susceptibility to localization, and the failure process. In short, the shock passes through a material first before it has time to move, however it does send the material into motion that causes mechanical deformation and usually some sort of failure.