Being a three body problem, the scattering of an incoming antiproton (p{sup -}) by a hydrogen atom (H, consisting of an electron, e{sup -}, bound to a proton, p) is one of the simplest problems in quantum mechanics that requires a numerical solution. An appropriate choice of calculational method for this system depends on the energy of the p{sup -}. Described and compared here are three methods, valid in essentially separate energy ranges from zero energy through MeV energies. In spite of its seeming simplicity, much effort is required in terms of mathematical manipulation and use of approximations to render this problem capable of numerical solution.

This case study provides examples of how some simple decisions the authors made in structuring their algorithms for handling cell-centered data can dramatically influence the results. Although they all know that these decisions produce variations in results, they think that they underestimate the potential magnitude of the differences. More importantly, the users of the codes may not be aware that these choices have been made or what they mean to the resulting visualizations of their data. This raises the question of whether or not these decisions are inadvertently distorting user interpretations of data sets.

During the last 20 years there has been a tremendous increase in computational capabilities. It seems to accelerate every year. Models are now constructed with millions of degrees of freedom. Sandia National Laboratories recently computed modes and transient response for a 4,000,000 degree of freedom model. There is also an increase in the cost of testing as the unit price of test items increases and manpower costs escalate. One is reminded of Augustine's Laws, ``Simple systems are not feasible because they require infinite testing.'' Or conversely, extremely complex systems require no testing. In his discussion he uses data from actual systems to show how increasing complexity of systems appears to require less testing. A hundred dollar item required several thousand developments tests, where a ten million dollar item required a few tens of development tests. Of course, this results from the large increase in test costs caused in large part by the large cost of the test hardware that comes with increasing complexity. The complex system (costly) is coupled with the perceived need to reduce nonessential costs. At Sandia National Laboratories they are also faced with the prospect that some of the tests they ran in the past are not …

Experimentation, theory, and modeling have all played vital roles in defining what is known about microstructural evolution and the effects of microstructure on material properties. Recently, technology has become an enabling factor, allowing significant advances to be made on several fronts. Experimental evidence of crystallographic slip and the basic theory of crystal plasticity were established in the early 20th century, and the theory and models evolved incrementally over the next 60 years. During this time, modeling was primarily concerned with the average response of polycrystalline aggregates. While some detailed finite element modeling (FEM) with crystal plasticity constitutive relations was performed in the early 1980's, such simulations over taxed the capacity of the available computer hardware. Advances in computer capabilities led to a flurry of activity in finite element modeling in the next 10 years, thus increasing understanding of lattice orientation evolution and generating detailed predictions of spatial orientation distributions that could not be readily validated with existing experimental characterization methods. Significant advancements in material characterization, particularly automated electron backscatter diffraction (EBSD), have made it possible to conduct detailed validation studies of the FEM predictions. The data collected are extensive, and many questions about the evolution of microstructure and its role …

The authors compare two algorithms for solving the equations of unsteady inviscid compressible flow in an Eulerian frame: a staggered grid, Lagrange plus remap artificial viscosity scheme and a cell-centered, direct Eulerian higher-order Godunov scheme. They use the two methods to compute solutions to a number of one- and two-dimensional problems. The results show the accuracy of the two schemes to be generally equivalent. In a 1984 survey paper by Woodward and Colella, the Lagrange plus remap approach did not compare favorably with the higher-order Godunov methodology. They examine, therefore, how certain features of the staggered grid scheme considered here contribute to its improved accuracy. The critical features are shown to be the use of a monotonic artificial viscosity in the Lagrange step and, in the remap step, the use of a corner transport upwind scheme with van Leer limiters in conjunction with separate advection of internal and kinetic energies.

We discuss the physics underlying event-by-event fluctuations in relativistic heavy ion collisions. We will emphasize how the fluctuations of particle ratios can be utilized to explore the properties of the matter created in these collisions. In particular, we will argue that the fluctuations of the ratio of positively over negatively charged particles may serve as a unique signature for the Quark Gluon Plasma.

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The crystallization behavior of amorphous TiOxNy (x>>y) thin films was investigated by in-situ transmission electron microscopy. The Johnson-Mehl-Avrami-Kozolog (JMAK) theory is used to determine the Avrami exponent, activation energy, and the phase velocity pre-exponent. Addition of nitrogen inhibits diffusion, increasing the nucleation temperature, while decreasing the growth activation energy. Kinetic variables extracted from individual crystallites are compared to JMAK analysis of the fraction transformed and a change of 6 percent in the activation energy gives agreement between the methods. From diffraction patterns and index of refraction the crystallized phase was found to be predominantly anatase.

An equilibrium cycle method, embodied in the REBUS-3[1] code system, has generally been used in conventional fast reactor design activities. The equilibrium cycle method provides an efficient approach for modeling reactor system, compared to the more traditional non-equilibrium cycle fuel management calculation approach. Recently, the equilibrium analysis method has been utilized for designing Accelerator Transmutation of Waste (ATW)[2,3,4] cores, in which a scattered-reloading fuel management scheme is used. Compared with the conventional fast reactors, the ATW core is significantly different in several aspects since its main mission is to incinerate the transuranic (TRU) fuels. The high burnup non-fertile fuel has large variations in composition and reactivity during its lifetime. Furthermore, a relatively short cycle length is utilized in the ATW design to limit the potentially large reactivity swing over a cycle, and consequently 7 or 8-batch fuel management is usually assumed for a high fuel burnup. The validity of the equilibrium analysis method for the ATW core, therefore, needed to be verified. The main objective of this paper is to assess the validity of the equilibrium analysis method for a Na-cooled ATW core[4], which is an alternative core design of the ATW system under development.

Biology is a discipline rooted in comparisons. Comparative physiology has assembled a detailed catalogue of the biological similarities and differences between species, revealing insights into how life has adapted to fill a wide-range of environmental niches. For example, the oxygen and carbon dioxide carrying capacity of vertebrate has evolved to provide strong advantages for species respiring at sea level, at high elevation or within water. Comparative- anatomy, -biochemistry, -pharmacology, -immunology and -cell biology have provided the fundamental paradigms from which each discipline has grown.

Large-scale public genomic sequencing efforts have provided a wealth of vertebrate sequence data poised to provide insights into mammalian biology. These include deep genomic sequence coverage of human, mouse, rat, zebrafish, and two pufferfish (Fugu rubripes and Tetraodon nigroviridis) (Aparicio et al. 2002; Lander et al. 2001; Venter et al. 2001; Waterston et al. 2002). In addition, a high-priority has been placed on determining the genomic sequence of chimpanzee, dog, cow, frog, and chicken (Boguski 2002). While only recently available, whole genome sequence data have provided the unique opportunity to globally compare complete genome contents. Furthermore, the shared evolutionary ancestry of vertebrate species has allowed the development of comparative genomic approaches to identify ancient conserved sequences with functionality. Accordingly, this review focuses on the initial comparison of available mammalian genomes and describes various insights derived from such analysis.

We have developed interatomic potentials for Pt-Ni and Pt-Re alloys within the modified embedded atom method (MEAM). Furthermore, we applied these potentials to study the equilibrium structures of Pt75Ni25 and Pt75Re25 nanoparticles at T=600 K using the Monte Carlo method. In this work, the nanoparticles are assumed to have disordered fcc cubo-octahedral shapes (terminated by {l_brace}111{r_brace} and {l_brace}100{r_brace} facets) and contain from 586 to 4033 atoms (corresponding to a diameter from 2.5 to 5 nm). It was found that, due to surface segregation, (1) the Pt75Ni25 nanoparticles form a surface-sandwich structure: the Pt atoms are enriched in the outermost and third atomic shells, while the Ni atoms are enriched in the second atomic shell; (2) the equilibrium Pt75Re25 nanoparticles adopt a core-shell structure: a Pt-enriched shell surrounding a Pt-deficient core.

Dimensionality is an important factor to govern the electronic structures of semiconductor nanocrystals. The quantum confinement energies in one-dimensional quantum wires and zero-dimensional quantum dots are quite different. Using large-scale first-principles calculations, we systematically study the electronic structures of semiconductor (including group IV, III-V, and II-VI) surface-passivated quantum wires and dots. The band-gap energies of quantum wires and dots have the same scaling with diameter for a given material. The ratio of band-gap-increases between quantum wires and dots is material-dependent, and slightly deviates from 0.586 predicted by effective-mass approximation. Highly linear polarization of photoluminescence in quantum wires is found. The degree of polarization decreases with the increasing temperature and size.

Atomistic semiempirical pseudopotential method is used to study the effects of stacking faults in a wurtzite structure quantum rod. It is found that a single stacking fault can cause a 10-50 meV change in the conduction state eigen energy, and a localization in the electron wave function. However, the effects on the hole eigen energies and wave functions are very small.

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A charge patching method and an idealized surface passivation are used to calculate the single electronic states of IV-IV, III-V, II-VI semiconductor quantum dots up to a thousand atoms. This approach scales linearly and has a 1000 fold speed-up compared to direct first principle methods with a cost of eigen energy error of about 20 meV. The calculated quantum dot band gaps are parametrized for future references.

In the mid-1990s, a groundwater plume of uranium (U) was detected in monitoring wells in the B-BX-BY Waste Management Area (WMA) at the Hanford Site in Washington. This area has been used since the late 1940s to store high-level radioactive waste and other products of U fuel-rod processing. Using multiple collector ICP source magnetic sector mass spectrometry (MC ICPMS) high precision uranium isotopic analyses were conducted of samples of vadose zone contamination and of groundwater. The ratios {sup 236}U/{sup 238}U, {sup 234}U/{sup 238}U and {sup 238}U/{sup 235}U are used to distinguish contaminant sources. Based on the isotopic data, the source of the groundwater contamination appears to be related to a 1951 overflow event at tank BX-102 that spilled high level U waste into the vadose zone. The U isotopic variation of the groundwater plume is a result of mixing between contaminant U from this spill and natural background U. Vadose zone U contamination at tank B-110 likely predates the recorded tank leak and can be ruled out as a source of groundwater contamination, based on the U isotopic composition. The locus of vadose zone contamination is displaced from the initial locus of groundwater contamination, indicating that lateral migration in the …

The main function of the RHIC cryogenic system is to maintain the superconducting magnets in the two rings of the new collider-accelerator at Brookhaven National Laboratory at or below 4.5K. The main feature in the RHIC cryogenic system is the helium refrigerator. A new process control philosophy was implemented that allows this system to track the actual load from the accelerator rings and lets it respond accordingly. The refrigerator capacity decreases as the load decreases and increases as the load increases. This has resulted in the following improvements in the operation of the system: (1) Higher reliability because the rotating equipment does not have to run at full load continuously. (2) Greater stability because the system tracks the load continuously and responds quickly to any transients such as a quench. (3) Reduced power consumption because the discharge pressure of the system is adjusted continuously to match the load; therefore, the compressors draw less power when the load fi-om the accelerator rings decreases. This paper also addresses other modifications introduced that added to the efficiency, stability, and reliability of the system. As a result of this upgrade the Carnot efficiency of the refrigerator system has increased to 15% from around 10%.

Batch equilibrium measurements were conducted with a granular Resorcinol-Formaldehyde (RF) resin to determine the distribution coefficients (Kds) for cesium. In the tests, Hanford Site actual waste sample containing radioactive cesium and a pretreated waste sample that was spiked with non-radioactive cesium were used. Initial concentrations of non-radioactive cesium in the waste sample were varied to generate an equilibrium isotherm for cesium. Two additional tests were conducted using a liquid to solid phase ratio of 10 and a contact time of 120 hours. The measured distribution coefficient (Kd) for radioactive cesium (137Cs) was 948 mL/g; the Kd for non-radioactive cesium (133Cs) was 1039 mL/g. The Kd for non-radioactive cesium decreased from 1039 to 691 mL/g as the initial cesium concentration increased. Very little change of the Kd was observed at initial cesium concentrations above 64 mg/mL. The maximum sorption capacity for cesium on granular RF resin was 1.17 mmole/g dry resin. T his value was calculated from the fit of the equilibrium isotherm data to the Dubinin-Radushkevich equation. Previously, a total capacity of 2.84 mmole/g was calculated by Bibler and Wallace for air-dried RF resin.

Published thermodynamic data yielding the osmotic coefficients, relative apparent molar enthalpies, and apparent molar heat capacities of Mg(NO{sub 3}){sub 2}(aq) have been collected, recalculated consistently, and critically assessed. The more reliable of these data have been used to evaluate the parameters of the standard three-parameter form of Pitzer's ion-interaction model to higher molalities than previously available, along with the parameters of Archer's four-parameter, extended ion-interaction model, at 298.15 K. Published experimental thermodynamic data were essentially represented equally well by these two models, provided that the exponential coefficient {alpha}{sub 1} of the standard Pitzer model is fixed at the optimum value of {alpha}{sub 1} = 1.55 kg{sup -1/2} x mol{sup -1/2} rather than the traditional value of {alpha}{sub 1} = 2.0 kg{sup -1/2} x mol{sup -1/2} The use of the standard Pitzer model with this modified {alpha}{sub 1} value is recommended for Mg(NO{sub 3}){sub 2}(aq). In addition, an empirical equation is given for the variation of the water activity of a saturated solution with temperature, from 273.54 to 328.20 K, with Mg(NO{sub 3}){sub 2}(aq) x 6H{sub 2}O(s) as the solid phase.

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 Joint URBAN 2003 field experiment took place in Oklahoma City, Oklahoma, during July 2003 to explore the effect of an urban canopy on the transport and diffusion of a passive tracer released in an urban area. Over one hundred three-dimensional sonic anemometers were deployed in and around the urban area to monitor wind speed, direction, and turbulence during releases of SF6. Deployment locations include a profile of eight sonic anemometers mounted on a crane located 1 km north (typically downwind) of the central business district, and several surface meteorological towers within an urban canyon.

The equations of radiation transport for thermal photons are notoriously difficult to solve in thick media without resorting to asymptotic approximations such as the diffusion limit. One source of this difficulty is that in thick, absorbing media thermal emission is almost completely balanced by strong absorption. In a previous publication [SB03], the photon transport equation was written in terms of the deviation of the specific intensity from the local equilibrium field. We called the new form of the equations the difference formulation. The difference formulation is rigorously equivalent to the original transport equation. It is particularly advantageous in thick media, where the radiation field approaches local equilibrium and the deviations from the Planck distribution are small. The difference formulation for photon transport also clarifies the diffusion limit. In this paper, the transport equation is solved by the Symbolic Implicit Monte Carlo (SIMC) method and a comparison is made between the standard formulation and the difference formulation. The SIMC method is easily adapted to the derivative source terms of the difference formulation, and a remarkable reduction in noise is obtained when the difference formulation is applied to problems involving thick media.

This paper reports calculations for compressed Ce (4f{sup 1}), Pr (4f{sup 2}), and Nd (4f{sup 3}) using a combination of the local-density approximation (LDA) and dynamical mean field theory (DMFT), or LDA+DMFT. The 4f moment, spectra, and the total energy among other properties are examined as functions of volume and atomic number for an assumed face-centered cubic (fcc) structure. These materials are seen to be strongly localized at ambient pressure and for compressions up through the experimentally observed fcc phases ({gamma} phase for Ce), in the sense of having fully formed Hund's rules moments and little 4f spectral weight at the Fermi level. Subsequent compression for all three lanthanides brings about significant deviation of the moments from their Hund's rules values, a growing Kondo resonance at the fermi level, an associated softening in the total energy, and quenching of the spin orbit since the Kondo resonance is of mixed spin-orbit character while the lower Hubbard band is predominantly j = 5/2. while the most dramatic changes for Ce occur within the two-phase region of the {gamma}-{alpha} volume collapse transition, as found in earlier work, those for Pr and Nd occur within the volume range of the experimentally observed distorted fcc …