We develop a nodal dislocation dynamics (DD) model to simulate plastic processes in fcc crystals. The model explicitly accounts for all slip systems and Burgers vectors observed in fcc systems, including stacking faults and partial dislocations. We derive simple conservation rules that describe all partial dislocation interactions rigorously and allow us to model and quantify cross-slip processes, the structure and strength of dislocation junctions and the formation of fcc-specific structures such as stacking fault tetrahedra. The DD framework is built upon isotropic non-singular linear elasticity, and supports itself on information transmitted from the atomistic scale. In this fashion, connection between the meso and micro scales is attained self-consistently with core parameters fitted to atomistic data. We perform a series of targeted simulations to demonstrate the capabilities of the model, including dislocation reactions and dissociations and dislocation junction strength. Additionally we map the four-dimensional stress space relevant for cross-slip and relate our findings to the plastic behavior of monocrystalline fcc metals.

As accurate modeling of atmospheric flows in urban environments requires sophisticated representation of complex urban geometries, much work has been devoted to treatment of the urban surface. However, the importance of the larger-scale flow impinging upon the urban complex to the flow, transport and dispersion within it and downwind has received less attention. Building-resolving computational fluid dynamics (CFD) models are commonly employed to investigate interactions between the flow and three-dimensional structures comprising the urban environment, however such models are typically forced with simplified boundary conditions that fail to include important regional-scale phenomena that can strongly influence the flow within the urban complex and downwind. This paper investigates the interaction of an important and frequently occurring regional-scale phenomenon, the nocturnal low-level jet (LLJ), with urban-scale turbulence and dispersion in Oklahoma City using data from the Joint URBAN 2003 (JU2003) field experiment. Two simulations of nocturnal tracer release experiments from JU2003 using Lawrence Livermore National laboratory's FEM3MP CFD model yield differing levels of agreement with the observations in wind speed, turbulence kinetic energy (TKE) and concentration profiles in the urban wake, approximately 750m downwind of the central business district. Profiles of several observed turbulence parameters at this location indicate characteristics of both …

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The overall objective of this presentation is to demonstratea conceptual multiscale, multidomain model of coupling of biogeochemicaland hydrogeological processes during bioremediation of Cr(VI)contaminated groundwater at Hanford 100H site. A slow releasepolylactate, Hydrogen Release Compound (HRCTM), was injected in Hanfordsediments to stimulate immobilization of Cr(VI). The HRC injectioninduced a 2-order-of-magnitude increase in biomass and the onset ofreducing biogeochemical conditions [e.g., redox potential decreased from+240 to -130 mV and dissolved oxygen (DO) was completely removed]. Athree-well system, comprised of an injection well and upgradient anddowngradient monitoring wells, was used for conducting the in situbiostimulation, one regional flow (no-pumping) tracer test, and fivepumping tests along with the Br-tracer injection. Field measurements wereconducted using a Br ion-selective electrode and a multiparameter flowcell to collect hourly data on temperature, pH, redox potential,electrical conductivity, and DO. Groundwater sampling was conducted bypumping through specially designed borehole water samplers.Cross-borehole radar tomography and seismic measurements were carried outto assess the site background lithological heterogeneity and themigration pathways of HRC byproducts through groundwater after the HRCinjection.

Pairs of Au nanoparticles have recently been proposed asplasmon rulers based on the dependence of their light scattering on theinterparticle distance. Preliminary work has suggested that plasmonrulers can be used to measure and monitor dynamic distance changes overthe 1 to 100nm length scale in biology. Here, we substantiate thatplasmon rulers can be used to effectively measure dynamical biophysicalprocesses by applying the ruler to a system that has been investigatedextensively using ensemble kinetic measurements: the cleavage of DNA bythe restriction enzyme EcoRV. Temporal resolutions of up to 240 Hz wereobtained, and the end-to-end extension of up to 1000 individual dsDNAenzyme substrates could be monitored in parallel for hours. The singlemolecule cleavage trajectories acquired here agree well with valuesobtained in bulk through other methods, and confirm well-known featuresof the cleavage process, such as the fact that the DNA is bent prior tocleavage. New dynamical information is revealed as well, for instance,the degree of softening of the DNA just prior to cleavage. The unlimitedlife time, high temporal resolution, and high signal/noise make theplasmon ruler an excellent tool for studying macromolecular assembliesand conformational changes at the single molecule level.

The thermal Gaussian approximation (TGA) recently developed by Mandelshtam et al has been demonstrated to be a practical way for approximating the Boltzmann operator exp(-{beta}H) for multidimensional systems. In this paper the TGA is combined with semiclassical (SC) initial value representations (IVRs) for thermal time correlation functions. Specifically, it is used with the linearized SC-IVR (LSC-IVR, equivalent to the classical Wigner model), and the 'forward-backward semiclassical dynamics' (FBSD) approximation developed by Makri et al. Use of the TGA with both of these approximate SC-IVRs allows the oscillatory part of the IVR to be integrated out explicitly, providing an extremely simple result that is readily applicable to large molecular systems. Calculation of the force-force autocorrelation for a strongly anharmonic oscillator demonstrates its accuracy, and of the velocity autocorrelation function (and thus the diffusion coefficient) of liquid neon demonstrates its applicability.

We propose a partitioning problem in a power system contextthat weighs the two objectives of minimizing cuts between partitions andmaximizing the power imbalance between partitions. We then pose theproblem in a purely graph theoretic sense. We offer an approximatesolution through relaxation of the integer problem and suggest refinementusing stochastic methods. Results are presented for the IEEE 30-bus and118-bus electric power systems.

The 4th Gordon Conference on Photoions, Photoionization and Photodetachment will be held January 29-February 3, 2006 at the Santa Ynez Valley Marriott in Buellton, California. This meeting will continue to cover fundamentals and applications of photoionization and photodetachment, including valence and core-level phenomena and applications to reaction dynamics, ultrashort laser pulses and the study of exotic molecules and anions. Further information will be available soon at the Gordon Conference Website, and will be announced.

The segmental order and dynamics of polymer network chains in a filled, tri-modal silicone network have been studied by static 1H Multiple Quantum (MQ) NMR methods to gain insight into the structure property relationships. The materials were synthesized with two different types of crosslinks, with functionalities of 4 and near 60. The network chains were composed of distributions of high, low, and medium molecular weight chains. Crosslinking was accomplished by standard acid catalyzed reactions. MQ NMR methods have detected domains with residual dipolar couplings (<{Omega}{sub d}>) of near 4 kRad/s and 1 kRad/s assigned to (a) the shorter polymer chains and chains near the multifunctional ({phi}=60) crosslinking sites and to (b) the longer polymer chains far from these sites. Three structural variables were systematically varied and the mechanical properties and distributions of residual dipolar couplings measured in order to gain insight in to the network structural motifs that contribute significantly to the composite properties. The partitioning of and the average values of the residual dipolar couplings for the two domains were observed to be dependent on formulation variable and provided increased insight into the mechanical properties of these materials which are unavailable from swelling and spin-echo methods. The results of …

In magnetic resonance imaging (MRI) performed at fields of 1 T and above, the presence of a metal insert can distort the image because of susceptibility differences within the sample and modification of the radiofrequency fields by screening currents. Furthermore, it is not feasible to perform nuclear magnetic resonance (NMR) spectroscopy or acquire a magnetic resonance image if the sample is enclosed in a metal container. Both problems can be overcome by substantially lowering the NMR frequency. Using a microtesla imaging system operating at 2.8 kHz, with a superconducting quantum interference device (SQUID) as the signal detector, we have obtained distortion-free images of a phantom containing a titanium bar and three-dimensional images of an object enclosed in an aluminum can; in both cases high-field images are inaccessible.

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