The design for the new Federal Building for San Franciscoincludes an office tower that is to be naturally ventilated. Each flooris designed to be cross-ventilated, through upper windows that arecontrolled by the building management system (BMS). Users have controlover lower windows, which can be as much as 50 percent of the totalopenable area. There are significant differences in the performance andthe control of the windward and leeward sides of the building, andseparate monitoring and control strategies are determined for each side.The performance and control of the building has been designed and testedusing a modified version of EnergyPlus. Results from studies withEnergyPlus and CFD are used in designing the control strategy. EnergyPluswas extended to model a simplified version of the airflow patterndetermined using CFD. Wind-driven cross-ventilation produces a main jetthrough the upper openings of the building, across the ceiling from thewindward to the leeward side. Below this jet, the occupied regions aresubject to a recirculating air flow. Results show that temperatureswithin the building are predicted to be satisfactory, provided a suitablecontrol strategy is implemented uses night cooling in periods of hotweather. The control strategy has 10 window opening modes. EnergyPlus wasextended to simulate the effects of these modes, and to assess …

Acrylamido-quinazolines substituted at the 6-position bindirreversibly to the intracellular ATP binding domain of the epidermalgrowth factor receptor (EGFR). A general route was developed forpreparing 6-substituted-4-anilinoquinazolines from [18F]fluoroanilinesfor evaluation as EGFR targeting agents with PET. By a cyclizationreaction, 2-[18F]fluoroaniline was reacted withN'-(2-cyano-4-nitrophenyl)-N,N-dimethylimidoformamide to produce6-nitro-4-(2-[18F]fluoroanilino)quinazoline in 27.5 percentdecay-corrected radiochemical yield. Acid mediated tin chloride reductionof the nitro group was achieved in 5 min (80 percent conversion) andsubsequent acylation with acrylic acid gave6-acrylamido-4-(2-[18F]fluoroanilino)quinazoline in 8.5 percentdecay-corrected radiochemical yield, from starting fluoride, in less than2 hours.

The accuracy of Cartesian embedded boundary methods for the second order wave equation in general two-dimensional domains subject to Dirichlet boundary conditions is analyzed. Based on the analysis, we develop a numerical method where both the solution and its gradient are second order accurate. We avoid the small-cell stiffness problem without sacrificing the second order accuracy by adding a small artificial term to the Dirichlet boundary condition. Long-time stability of the method is obtained by adding a small fourth order dissipative term. Several numerical examples are provided to demonstrate the accuracy and stability of the method. The method is also used to solve the two-dimensional TM{sub z} problem for Maxwell's equations posed as a second order wave equation for the electric field coupled to ordinary differential equations for the magnetic field.

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The finding of algorithms for factoring and data base search that promise substantially increased computational power, as well as the expectation for efficient simulation of quantum systems have spawned an intense interest in the realization of quantum information processors [1]. Solid state implementations of quantum computers scaled to >1000 quantum bits ('qubits') promise to revolutionize information technology, but requirements with regard to sources of decoherence in solid state environments are sobering. Here, we briefly review basic approaches to impurity spin based qubits and present progress in our effort to form prototype qubit test structures. Since Kane's bold silicon based spin qubit proposal was first published in 1998 [2], several groups have taken up the challenge of fabricating elementary building blocks [3-5], and several exciting variations of single donor qubit schemes have emerged [6]. Single donor atoms, e. g. {sup 31}P, are 'natural quantum dots' in a silicon matrix, and the spins of electrons and nuclei of individual donor atoms are attractive two level systems for encoding of quantum information. The coupling to the solid state environment is weak, so that decoherence times are long (hours for nuclear spins, and {approx}60 ms for electron spins of isolated P atoms in silicon …

Extended X-Ray Absorption Fine Structure (EXAFS), using a laser-imploded target as a source, can yield the properties of laser-shocked metals on a nanosecond time scale. EXAFS measurements of vanadium shocked to {approx}0.4 Mbar yield the compression and temperature in good agreement with hydrodynamic simulations and shock-speed measurements. In laser-shocked titanium at the same pressure, the EXAFS modulation damping is much higher than warranted by the predicted temperature increase. This is shown to be due to the {alpha}-Ti to {omega}-Ti crystal-phase transformation, known to occur below {approx}0.1 Mbar for slower shock waves. The dynamics of material response to shock loading has been extensively studied in the past [1]. The goal of those studies has been to understand the shock-induced deformation and structural changes at the microscopic level [2]. Laser-generated shocks can be employed to broaden these studies to higher pressures ({approx}1 Mbar) and strain rates ({approx} 10{sup 7}-10{sup 8} s{sup -1}). Recently, laser-shocked materials have been studied with in-situ x-ray diffraction [3,4]. The goal of this work is to examine the use of in-situ EXAFS [5] as a complementary characterization of laser-shocked metals. EXAFS is the modulation in the x-ray absorption above the K edge (or L edge) due to the …

Version 3 of the Hadley Centre Atmospheric Model (HadAM3) has been used to demonstrate one means of comparing a general circulation model with observations for a specific climate perturbation, namely the strong 1997/98 El Nino. This event was characterized by the collapse of the tropical Pacific's Walker circulation, caused by the lack of a zonal sea surface temperature gradient during the El Nino. Relative to normal years, cloud altitudes were lower in the western portion of the Pacific and higher in the eastern portion. HadAM3 likewise produced the observed collapse of the Walker circulation, and it did a reasonable job of reproducing the west/east cloud structure changes. This illustrates that the 1997/98 El Nino serves as a useful means of testing cloud-climate interactions in climate models.

As part of a verification test program for seismic analysis computer codes for Nuclear Power Plant (NPP) structures, the Nuclear Power Engineering Corporation (NUPEC) of Japan has conducted a series of field model tests to address the dynamic cross interaction (DCI) effect on the seismic response of NPP structures built in close proximity to each other. The program provided field data to study the methodologies commonly associated with seismic analyses considering the DCI effect. As part of a collaborative program between the United States and Japan on seismic issues related to NPP applications, the U.S. Nuclear Regulatory Commission sponsored a program at Brookhaven National Laboratory (BNL) to perform independent seismic analyses which applied common analysis procedures to predict the building response to recorded earthquake events for the test models with DCI effect. In this study, two large-scale DCI test model configurations were analyzed: (1) twin reactor buildings in close proximity and (2) adjacent reactor and turbine buildings. This paper describes the NUPEC DCI test models, the BNL analysis using the SASSI 2000 program, and comparisons between the BNL analysis results and recorded field responses. To account for large variability in the soil properties, the conventional approach of computing seismic responses …

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In our quest for accurate linear scaling first-principles molecular dynamics methods for pseudopotential DFT calculations, we investigate the accuracy of real-space grid approaches, with finite differences and spherical localization regions. We examine how the positions of the localization centers affect the accuracy and the convergence rate of the optimization process. In particular we investigate the accuracy of the atomic forces computation compared to the standard O(N{sup 3}) approach. We show the exponential decay of the error on the energy and forces with the size of the localization regions for a variety of realistic physical systems. We propose a new algorithm to automatically adapt the localization centers during the ground state computation which allows for molecular dynamics simulations with diffusion processes. The combination of algorithms proposed lead to a genuine linear scaling First-Principles Molecular Dynamics method with controlled accuracy. We illustrate our approach with examples of microcanonical molecular dynamics with localized orbitals.

Plasma polarization spectroscopy work done by our group since the 3rd US-Japan PPS Workshop is overviewed. Theoretically, the polarization dependence on various electron distribution functions for He-like, Ne-like, and Ni-like x-ray transitions for a wide range of Z has been investigated. In particular, this study was focused on the polarization dependence for monoenergetic and steep electron distribution functions. The diagnostically important spectral lines and features of K-, L-, and M-shell ions were identified which can be used in x-ray spectropolarimetry of plasma. Importance of polarization-sensitive LLNL Electron Beam Ion Trap data is emphasized. The results of the UNR polarization-sensitive Ti and Mo x-pinch experiments are discussed.

Growing interest and exploration dollars within the geothermal sector have paved the way for increasingly sophisticated suites of geophysical and geochemical tools and methodologies. The efforts to characterize and assess known geothermal fields and find new, previously unknown resources has been aided by the advent of higher spatial resolution airborne geophysics (e.g. aeromagnetics), development of new seismic processing techniques, and the genesis of modern multi-dimensional fluid flow and structural modeling algorithms, just to name a few. One of the newest techniques on the scene, is hyperspectral imaging. Really an optical analytical geochemical tool, hyperspectral imagers (or imaging spectrometers as they are also called), are generally flown at medium to high altitudes aboard mid-sized aircraft and much in the same way more familiar geophysics are flown. The hyperspectral data records a continuous spatial record of the earth's surface, as well as measuring a continuous spectral record of reflected sunlight or emitted thermal radiation. This high fidelity, uninterrupted spatial and spectral record allows for accurate material distribution mapping and quantitative identification at the pixel to sub-pixel level. In volcanic/geothermal regions, this capability translates to synoptic, high spatial resolution, large-area mineral maps generated at time scales conducive to both the faster pace of …

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Numerical weather prediction (NWP) models and atmospheric dispersion models rely on parameterizations of planetary boundary layer height. In the case of a stable boundary layer, errors in boundary layer height estimation can result in gross errors in boundary-layer evolution and in prediction of turbulent mixing within the boundary layer. We use large-eddy simulations (LES) of moderately stable boundary layers to characterize the effects of various physical processes on stable boundary layers. The stable boundary layer height is assumed to be a function of surface friction velocity, geostrophic wind, Monin-Obukhov length, and the strength of the temperature inversion atop the stable boundary layer. This temperature inversion induces gravity waves with a frequency determined by the strength of the temperature inversion.

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A detailed chemical kinetic mechanism has been used to simulate ignition delay times recorded by a number of experimental shock tube studies over the temperature range 900 {le} T {le} 1800 K, in the pressure range 0.75-40 atm and in the equivalence ratio range 0.5 {le} {phi} {le} 2.0. Flame speed measurements at 1 atm in the equivalence ratio range 0.4 {le} {phi} {le} 1.8 have also been simulated. Both of these data sets, particularly those recorded at high pressure, are of particular importance in validating a kinetic mechanism, as internal combustion engines operate at elevated pressures and temperatures and rates of fuel oxidation are critical to efficient system operation. Experiments in which reactant, intermediate and product species were quantitatively recorded, versus temperature in a jet-stirred reactor (JSR) and versus time in a flow reactor are also simulated. This data provide a stringent test of the kinetic mechanism as it must reproduce accurate quantitative profiles for all reactant, intermediate and product species. The JSR experiments were performed in the temperature range 1000-1110 K, in the equivalence ratio range 0.5 {le} {phi} {le} 4.0, at a pressure of 5 atm. These experiments are complemented by those carried out in a flow …

Experimental data that exhibits a continuous-wave, second-harmonic intensity threshold (15 kW/cm{sup 2}) that causes two-photon nonlinear absorption which leads to time-dependent photochromic damage in periodically poled KTiOPO{sub 4} is presented and verified through a thermal dephasing model.

In the Spring of 2003, a series of dispersion field experiments (Joint Urban 2003) were conducted at Oklahoma City. These experiments were complimentary to the URBAN 2000 field studies at Salt Lake City (Allwine, et. al, 2002) in that they will provide a second set of comprehensive field data for evaluation of CFD as well as for other dispersion models. In contrast to the URBAN 2000 experiments that were conducted entirely at night, these new field studies took place during both daytime and nighttime thus including the possibility of convective as well as stable atmospheric conditions. Initially several CFD modeling studies were performed to provide guidance for the experimental team in the selection of release sites and in the deployment of wind and concentration sensors. Also, while meteorological and concentration measurements were taken over the greater Oklahoma City urban area, our CFD calculations were focused on the near field of the release point. The proximity of the source to a large commercial building and to the neighboring buildings several of which have multi-stories, present a significant challenge even for CFD calculations involving grid resolutions as fine as 1 meter. A total of 10 Intensive Observations Periods (IOP's) were conducted within …

Laboratory experiments were conducted to determine environmental variables that affect the affinities and persistence of the nerve agent O-ethyl S-(2-diisopropylaminoethyl) methylphosphonothiolate (VX) at dilute concentrations in environmental matrices. Quantitative analyses of VX and its degradation products were performed using LC-MS. Batch hydrolysis experiments demonstrated an increasing hydrolysis rate as pH increased, as shown in previous studies, but also indicated that dissolved aqueous constituents can cause significant differences in the absolute hydrolysis rate. Adsorption isotherms from batch aqueous experiments revealed that VX has a high affinity for hydrophobic organics, a moderate affinity for montmorillonite clay, and a very low affinity for an iron-oxyhydroxide soil mineral, goethite. The adsorption on goethite was increased with the presence of dissolved organic matter in solution. VX degraded rapidly when dried onto goethite, when an inner-sphere complex was forced. No enhanced degradation occurred with goethite in small amounts water. These results suggest that aqueous conditions have important controls on VX adsorption and degradation in the environment and a more mechanistic understanding of these controls is needed in order to enable accurate predictions of its long-term fate and persistence.

Gas desorption and electron emission coefficients were measured for 1 MeV potassium ions incident on stainless steel at grazing angles (between 80 and 88 degrees from normal incidence) using a new gas-electron source diagnostic (GESD). Issues addressed in design and commissioning of the GESD include effects from backscattering of ions at the surface, space-charge limited emission current, and reproducibility of desorption measurements. We find that electron emission coefficients {gamma}{sub e} scale as 1/cos({theta}) up to angles of 86 degrees, where {gamma}{sub e} = 90. Nearer grazing incidence, {gamma}{sub e} is reduced below the 1/cos({theta}) scaling by nuclear scattering of ions through large angles, reaching {gamma}{sub e} = 135 at 88 degrees. Electrons were emitted with a measured temperature of {approx}30 eV. Gas desorption coefficients {gamma}{sub 0} were much larger, of order {gamma}{sub 0} = 10{sub 4}. They also varied with angle, but much more slowly than 1/cos({theta}). From this we conclude that the desorption was not entirely from adsorbed layers of gas on the surface. Two mitigation techniques were investigated: rough surfaces reduced electron emission by a factor of ten and gas desorption by a factor of two; a mild bake to {approx}220 degrees had no effect on electron emission, …

There is much interest in the combustion mechanism of organophosphorus compounds (OPCs) due to their role as potential halon replacements in fire suppression. A continuing investigation of the inhibition activity of organophosphorus compounds under a range of equivalence ratios was performed experimentally and computationally, as measured by the burning velocity. Updates to a previous mechanism were made by the addition and modification of reactions in the mechanism for a more complete description of the recombination reactions. In this work, the laminar flame speed is measured experimentally and calculated numerically for a premixed propane/air flame, under a range of equivalence ratios, undoped and doped with dimethyl methylphosphonate (DMMP). A detailed investigation of the catalytic cycles involved in the recombination of key flame radicals is made for two equivalence ratios, lean and rich. From this, the importance of different catalytic cycles involved in the lean versus rich case is discussed. Although the importance of certain cycles is different under different stoichiometries, the OPCs are similarly effective across the range, demonstrating the robustness of OPCs as flame suppressants. In addition, it is shown that the phosphorus compounds are most active in the high temperature region of the flame. This may, in part, explain …

This paper describes simulation and experimental results for a 1400A, {+-} 900V peak rated, switch mode power supply for SNS Injection Kicker Magnets. For each magnet (13 m{Omega}, 160{micro}H), the power supply must supply controlled pulses at 60 Hz repetition rate. The pulse current must rise from zero to maximum in less than 1 millisec in a controlled manner, flat top for up to 2 millisec, and should fall in a controlled manner to less than 4A within 500{micro}s. The low current performance during fall time is the biggest challenge in this power supply. The simulation results show that to meet the controlled fall of the current and the current ripple requirements, voltage loop bandwidth of at least 10 kHz and switching frequency of at least 100 kHz are required. To achieve high power high frequency switching with IGBT switches, a series connected topology with three phase shifted (O{sup o}, 60{sup o} & 120{sup o}) converters each with 40 kHz switching frequency (IGBT at 20kHz), has been achieved. In this paper, the circuit topology, relevant system specifications and experimental results that meet the requirements of the power supply are described in detail. A unique six pulse SCR rectifier circuit with …

The presence of strong nonlinear absorption has been observed in laser modified fused silica. Intensity-dependent transmission measurements using 355-nm, 532-nm and 1,064-nm laser pulses were performed in pristine polished regions in fused silica substrates and in locations that were exposed to dielectric breakdown. The experimental results suggest that multi-photon absorption is considerably stronger in the modified regions compared to pristine sites and is strongly dependent on the excitation wavelength.

The usual approach to deal with noise present in many real-world optimization problems is to take an arbitrary number of samples of the objective function and use the sample average as an estimate of the true objective value. The number of samples is typically chosen arbitrarily and remains constant for the entire optimization process. This paper studies an adaptive sampling technique that varies the number of samples based on the uncertainty of deciding between two individuals. Experiments demonstrate the effect of adaptive sampling on the final solution quality reached by a genetic algorithm and the computational cost required to find the solution. The results suggest that the adaptive technique can effectively eliminate the need to set the sample size a priori, but in many cases it requires high computational costs.