The synthesis and characterization of dislocation-free, undoped, single crystals of Si enriched in all 3 stable isotopes is reported: {sup 28}Si (99.92%), {sup 29}Si (91.37%), and {sup 30}Si (89.8%). A silane-based process compatible with the relatively small amounts of isotopically enriched precursors that are practically available was used. The silane is decomposed to silicon on a graphite starter rod heated to 700-750 C in a recirculating flow reactor. A typical run produces 35 gm of polycrystalline Si at a growth rates of 5 {micro}m/min and conversion efficiency >95%. Single crystals are grown by the floating zone method and characterized by electrical and optical measurements. Concentrations of shallow dopants (P and B) are as low as mid-10{sup 13} cm{sup -3}. Concentrations of C and O lie below 10{sup 16} and 10{sup 15} cm{sup -3}, respectively.

Past studies demonstrate that complexation will limit abiotic and biotic U(VI) reduction rates and the overall extent of reduction. However, the underlying basis for this behavior is not understood and presently unpredictable across species and ligand structure. The central tenets of these investigations are: (1) reduction of U(VI) follows the electron-transfer (ET) mechanism developed by Marcus; (2) the ET rate is the rate-limiting step in U(VI) reduction and is the step that is most affected by complexation; and (3) Marcus theory can be used to unify the apparently disparate U(VI) reduction rate data and as a computational tool to construct a predictive relationship.

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In situ reheat is an alternative to traditional gas turbine reheat design in which fuel is fed through airfoils rather than in a bulky discrete combustor separating HP and LP turbines. The goals are to achieve increased power output and/or efficiency without higher emissions. In this program the scientific basis for achieving burnout with low emissions has been explored. In Task 1, Blade Path Aerodynamics, design options were evaluated using CFD in terms of burnout, increase of power output, and possible hot streaking. It was concluded that Vane 1 injection in a conventional 4-stage turbine was preferred. Vane 2 injection after vane 1 injection was possible, but of marginal benefit. In Task 2, Combustion and Emissions, detailed chemical kinetics modeling, validated by Task 3, Sub-Scale Testing, experiments, resulted in the same conclusions, with the added conclusion that some increase in emissions was expected. In Task 4, Conceptual Design and Development Plan, Siemens Westinghouse power cycle analysis software was used to evaluate alternative in situ reheat design options. Only single stage reheat, via vane 1, was found to have merit, consistent with prior Tasks. Unifying the results of all the tasks, a conceptual design for single stage reheat utilizing 24 holes, …

This article investigates the use of a multi-conjugate adaptive optics system to improve the field-of-view for the system. The emphasis of this research is to develop techniques to improve the performance of optical systems with applications to horizontal imaging. The design and wave optics simulations of the proposed system are given. Preliminary results from the multi-conjugate adaptive optics system are also presented. The experimental system utilizes a liquid-crystal spatial light modulator and an interferometric wave-front sensor for correction and sensing of the phase aberrations, respectively.

This work contributes to the design of safe and economical Generation-IV Super-Critical Water Reactors (SCWRs) by providing a basis for selecting structural materials to ensure the functionality of in-vessel components during the entire service life. During the second year of the project, we completed electrochemical characterization of the oxide film properties and investigation of crack initiation and propagation for candidate structural materials steels under supercritical conditions. We ranked candidate alloys against their susceptibility to environmentally assisted degradation based on the in situ data measure with an SRI-designed controlled distance electrochemistry (CDE) arrangement. A correlation between measurable oxide film properties and susceptibility of austenitic steels to environmentally assisted degradation was observed experimentally. One of the major practical results of the present work is the experimentally proven ability of the economical CDE technique to supply in situ data for ranking candidate structural materials for Generation-IV SCRs. A potential use of the CDE arrangement developed ar SRI for building in situ sensors monitoring water chemistry in the heat transport circuit of Generation-IV SCWRs was evaluated and proved to be feasible.

We have presented a group theoretical analysis of the vibrational modes and rovibronic levels of a novel extended aromatic C{sub 48}N{sub 12} azafullerene. The nuclear spin multiplets and statistical weights of {sup 14}N spin-1 bosons, vibrational and rotational analysis and computed vibrational spectra are provided. We have also predicted the properties of the {sup 3}A{sub u}, {sup 3}E{sub g}, and {sup 3}E{sub u} excited states of C{sub 48}N{sub 12} that lie 1.9 eV above the {sup 1}A{sub g} ground state, and that the {sup 3}E{sub g} and {sup 3}E{sub u} states would undergo Jahn-Teller distortion into chiral structures with no symmetry and an achiral structure with C{sub i} symmetry.

The ground and several excited states of metal aromatic clusters, namely NaM4 and NaM{sub 4}{sup {+-}} (M=Al, Ga, In) clusters have been investigated by employing complete activespace self-consistent-field (CASSCF) followed by Multi-reference singles and doubles configuration interaction (MRSDCI) computations that included up to 10 million configurations and other methods. The ground states NaM{sub 4}{sup -} of aromatic anions are found to be symmetric C{sub 4v} ({sup 1}A{sub 1}) electronic states with ideal square pyramid geometries. While the ground state of NaIn4 is also predicted to be a symmetric C{sub 4v} ({sup 2}A{sub 1}) square pyramid, the ground state of the NaAl4 cluster is found to have a C{sub 2v} ({sup 2}A{sub 1}) pyramid with a rhombus base and the ground state of NaGa{sub 4} possesses a C{sub 2v} ({sup 2}A{sub 1}) pyramid with a rectangle base. In general these structures exhibit 2 competing geometries, viz., an ideal C{sub 4v} structure and a distorted rhomboidal or rectangular pyramid structure (C{sub 2v}). All of the ground states of the NaM{sub 4}{sup +} (M= Al, Ga, In) cations are computed to be C{sub 2v} ({sup 3}A{sub 2}) pyramids with rhombus bases. The equilibrium geometries, vibrational frequencies, dissociation energies, adiabatic ionization potentials, adiabatic electron …

We explore the implementation of an Alternating Direction Implicit (ADI) algorithm for a gyrokinetic plasma problem and its resulting numerical stability properties. This algorithm, which uses a standard ADI scheme to divide the field solve from the particle distribution function advance, has previously been found to work well for certain plasma kinetic problems involving one spatial and two velocity dimensions, including collisions and an electric field. However, for the gyrokinetic problem we find a severe stability restriction on the time step. Furthermore, we find that this numerical instability limitation also affects some other algorithms, such as a partially implicit Adams-Bashforth algorithm, where the parallel motion operator v{sub {parallel}} {partial_derivative}/{partial_derivative}z is treated implicitly and the field terms are treated with an Adams-Bashforth explicit scheme. Fully explicit algorithms applied to all terms can be better at long wavelengths than these ADI or partially implicit algorithms.

High-power Free-Electron Lasers were made possible by advances in superconducting linac operated in an energy-recovery mode. In order to get to much higher power levels, say a fraction of a megawatt average power, many technological barriers are yet to be broken. We describe work on CW, high-current and high-brightness electron beams. This will include a description of a superconducting, laser-photocathode RF gun employing a new secondary-emission multiplying cathode, an accelerator cavity, both capable of producing of the order of one ampere average current and plans for an ERL based on these units.

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The chemical inertness typically observed for Au does not imply a general inability to form stable bonds with non-metals but is rather a consequence of high reaction barriers. The Au-S interaction is probably the most intensively studied interaction of Au surfaces with non-metals as, for example, it plays an important role in Au ore formation, and controls the structure and dynamics of thiol-based self-assembled-monolayers (SAMs). In recent years a quite complex picture of the interaction of sulfur with Au(111) surfaces emerged, and a variety of S-induced surface structures was reported under different conditions. The majority of these structures were interpreted in terms of a static Au surface, where the positions of the Au atoms remain essentially unperturbed. Here we demonstrate that the Au(111) surface exhibits a very dynamic character upon interaction with adsorbed sulfur: low sulfur coverages modify the surface stress of the Au surface leading to lateral expansion of the surface layer; large-scale surface restructuring and incorporation of Au atoms into a growing two-dimensional AuS phase were observed with increasing sulfur coverage. These results provide new insight into the Au-S surface chemistry, and reveal the dynamic character of the Au(111) surface.

Unlike natural gas-fired generation, renewable generation (e.g., from wind, solar, and geothermal power) is largely immune to fuel price risk. If ratepayers are rational and value long-term price stability, then--contrary to common practice--any comparison of the levelized cost of renewable to gas-fired generation should be based on a hedged gas price input, rather than an uncertain gas price forecast. This paper compares natural gas prices that can be locked in through futures, swaps, and physical supply contracts to contemporaneous long-term forecasts of spot gas prices. We find that from 2000-2003, forward gas prices for terms of 2-10 years have been considerably higher than most contemporaneous long-term gas price forecasts. This difference is striking, and implies that comparisons between renewable and gas-fired generation based on these forecasts over this period have arguably yielded results that are biased in favor of gas-fired generation.

An experimental procedure is reported to perform shear tests on specimens held under moderately high hydrostatic pressures (on the order of 10 GPa). The mechanical behavior of materials subjected to such pressures, varies substantially from that observed at atmospheric pressure or even pressures typically attained during industrial processing. These differences must be incorporated into models such as the Steinberg-Guinan hardening model or discrete dislocation dynamics simulations. The goal of the proposed research is to develop and implement testing procedures that experimentally determine pressure-dependent dislocation mobilities in oriented single crystals of the BCC transition metals. These experiments will provide calibration data for models of materials subjected to extreme pressures and will assist in model validation. This paper reports the development of the experimental procedures. A thin foil of polycrystalline Ta was used to perform the initial experiments under hydrostatic pressures ranging from 2.1 to 4.2 GPa. Both yielding and hardening behavior are observed to be sensitive to the imposed pressure.

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Accelerator mass spectrometry (AMS) provides precise quantitation of isotope labeled compounds that are bound to biological macromolecules such as DNA or proteins. The sensitivity is high enough to allow for sub-pharmacological (''micro-'') dosing to determine macromolecular targets without inducing toxicities or altering the system under study, whether it is healthy or diseased. We demonstrated an application of AMS in quantifying the physiologic effects of one dosed chemical compound upon the binding level of another compound in vivo at sub-toxic doses [4].We are using tissues left from this study to develop protocols for quantifying specific binding to isolated and identified proteins. We also developed a new technique to quantify nanogram to milligram amounts of isolated protein at precisions that are comparable to those for quantifying the bound compound by AMS.

The summary of this report is: (1) biogenic flux increases as hydrologic residence time decreases; (2) reaction-based reactive transport modeling can capture this effect; (3) solid-phase Fe(III) bioreduction can be sustained at long residence times in natural sediments; and (4) long-term coupled Fe(III)/U(VI) bioreduction can be sustained in natural sediments.

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In the coherent X-ray diffraction imaging experiments, samples will be injected or placed in the beam and a two-dimensional diffraction pattern will be collected for a single pulse. This is repeated for a large number of pulses, with the data being read out of the detector each pulse, and stored if the data meets a requirement of enough total recorded counts. There must be sufficient pixels in the detector to over-sample the diffraction pattern, which depends on the sample size and desired resolution, as described below. The scattering from the sample covers a large dynamic range: it is strong very close to the central core and at high angles there will be much less than one photon per pixel. Since the technique relies upon classifying and averaging a large number of patterns, the read noise must be considerably less than the photon count per pixel averaged over these patterns. Estimates of the noise level and dynamic range are given below, after first listing the requirements of pixel count and sampling.

The M3D code has been using linear finite elements to represent multilevel MHD on 2-D poloidal planes. Triangular higher order elements, up to third order, are constructed here in order to provide M3D the capability to solve highly anisotropic transport problems. It is found that higher order elements are essential to resolve the thin transition layer characteristic of the anisotropic transport equation, particularly when the strong anisotropic direction is not aligned with one of the Cartesian coordinates. The transition layer is measured by the profile width, which is zero for infinite anisotropy. It is shown that only higher order schemes have the ability to make this layer converge towards zero when the anisotropy gets stronger and stronger. Two cases are considered. One has the strong transport direction partially aligned with one of the element edges, the other doesn't have any alignment. Both cases have the strong transport direction misaligned with the grid line by some angles.

We present in this talk a model based on SO(10) x SU(2){sub F} having symmetric mass textures with 5 zeros constructed by us recently. The symmetric mass textures arising from the left-right symmetry breaking chain of SO(10) give rise to good predictions for the masses, mixing angles and CP violation measures in the quark and lepton sectors (including the neutrinos), all in agreement with the most up-to-date experimental data within 1 {sigma}. Various lepton flavor violating decays in our model are also investigated. Unlike in models with lop-sided textures, our prediction for the decay rate of {mu} + e{gamma} is much suppressed and yet it is large enough to be probed by the next generation of experiments. The observed baryonic asymmetry in the Universe can be accommodated in our model utilizing soft leptogenesis.

Performance requirements and testing protocols are needed to ensure that equipment used by the International Atomic Energy Agency (IAEA) is reliable. Oak Ridge National Laboratory (ORNL), through the US Support Program, tested equipment to validate performance requirements protocols used by the IAEA for the subject equipment categories. Performance protocol validation tests were performed in the Environmental Effects Laboratory in the categories for battery, DC power supply, and uninterruptible power supply (UPS). Specific test results for each piece of equipment used in the validation process are included in this report.

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