The usual approach to predict particle loss in storage rings in the presence of nonlinearities consists in the determination of the dynamic aperture of the machine. This method, however, will not directly predict the lifetimes of beams. We have developed a code which can, by parallelization and careful speed optimization, predict lifetimes in the presence of 100 parasitic beam-beam crossings by tracking > 10{sup 10} particles-turns. An application of this code to the anti-proton lifetime in the Tevatron at injection is discussed.

In order to create a successful grid infrastructure, sites and resource providers must be able to publish information about their underlying resources and services. This information makes it easier for users and virtual organizations to make intelligent decisions about resource selection and scheduling, and can be used by the grid infrastructure for accounting and troubleshooting services. However, such an outbound stream may include data deemed sensitive by a resource-providing site, exposing potential security vulnerabilities or private user information to the world at large, including malicious entities. This study analyzes the various vectors of information being published from sites to grid infrastructures. In particular, it examines the data being published to, and collected by the Open Science Grid, including resource selection, monitoring, accounting, troubleshooting, logging and site verification data. We analyze the risks and potential threat models posed by the publication and collection of such data. We also offer some recommendations and best practices for sites and grid infrastructures to manage and protect sensitive data.

We report on an infrared spectroscopy study of mobile holes in the accumulation layer of organic field-effect transistors based on rubrene single crystals. Our data indicate that both transport and infrared properties of these transistors at room temperature are governed by light quasiparticles in molecular orbital bands with the effective masses m[small star, filled]comparable to free electron mass. Furthermore, the m[small star, filled]values inferred from our experiments are in agreement with those determined from band structure calculations. These findings reveal no evidence for prominent polaronic effects, which is at variance with the common beliefs of polaron formation in molecular solids.

We examine the response of Arctic gas and aerosol concentrations to perturbations in pollutant emissions from Europe, East and South Asia, and North America using results from a coordinated model intercomparison. These sensitivities to regional emissions (mixing ratio change per unit emission) vary widely across models and species. Intermodel differences are systematic, however, so that the relative importance of different regions is robust. North America contributes the most to Arctic ozone pollution. For aerosols and CO, European emissions dominate at the Arctic surface but East Asian emissions become progressively more important with altitude, and are dominant in the upper troposphere. Sensitivities show strong seasonality: surface sensitivities typically maximize during boreal winter for European and during spring for East Asian and North American emissions. Mid-tropospheric sensitivities, however, nearly always maximize during spring or summer for all regions. Deposition of black carbon (BC) onto Greenland is most sensitive to North American emissions. North America and Europe each contribute {approx}40% of total BC deposition to Greenland, with {approx}20% from East Asia. Elsewhere in the Arctic, both sensitivity and total BC deposition are dominated by European emissions. Model diversity for aerosols is especially large, resulting primarily from differences in aerosol physical and chemical processing …

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Topography and phase composition of the scales formed on commercial ferritic stainless steels and experimental low CTE nickel-based alloys were studied in atmospheres simulating solid oxide fuel cell (SOFC) environments. The materials were studied under dual environment conditions with air on one side of the sample and carbon monoxide on the other side at 750°C. Surface characterization techniques, such as scanning electron microscopy and X-ray diffraction analysis were used in this study.

Density Functional Theory and small-core, relativistic pseudopotentials were used to look for symmetric and asymmetric transitions states of the gas-phase hydrolysis reaction of uranium hexafluoride, UF{sub 6}, with water. At the B3LYP/6-31G(d,p)/SDD level, an asymmetric transition state leading to the formation of a uranium hydroxyl fluoride, U(OH)F{sub 5}, and hydrogen fluoride was found with an energy barrier of +77.3 kJ/mol and an enthalpy of reaction of +63.0 kJ/mol (both including zero-point energy corrections). Addition of diffuse functions to all atoms except uranium led to only minor changes in the structure and relative energies of the reacting complex and transition state. However, a significant change in the product complex structure was found, significantly reducing the enthalpy of reaction to +31.9 kJ/mol. Similar structures and values were found for PBE0 and MP2 calculations with this larger basis set, supporting the B3LYP results. No symmetric transition state leading to the direct formation of uranium oxide tetrafluoride, UOF{sub 4}, was found, indicating that the reaction under ambient conditions likely includes several more steps than the mechanisms commonly mentioned. The transition state presented here appears to be the first published transition state for the important gas-phase reaction of UF{sub 6} with water.

We report the construction of a cell-based fluorescent reporter for anthrax lethal factor (LF) protease activity using the principle of fluorescence resonance energy transfer (FRET). This was accomplished by engineering an Escherichia coli cell line to express a genetically encoded FRET reporter and LF protease. Both proteins were encoded in two different expression plasmids under the control of different tightly controlled inducible promoters. The FRET-based reporter was designed to contain a LF recognition sequence flanked by the FRET pair formed by CyPet and YPet fluorescent proteins. The length of the linker between both fluorescent proteins was optimized using a flexible peptide linker containing several Gly-Gly-Ser repeats. Our results indicate that this FRET-based LF reporter was readily expressed in E. coli cells showing high levels of FRET in vivo in the absence of LF. The FRET signal, however, decreased 5 times after inducing LF expression in the same cell. These results suggest that this cell-based LF FRET reporter may be used to screen genetically encoded libraries in vivo against LF.

Lattice mismatch strains are widely known to controlnanoscale pattern formation in heteroepitaxy, but such effects have notbeen exploited in colloidal nanocrystal growth. We demonstrate acolloidal route to synthesizing CdS-Ag2S nanorod superlattices throughpartial cation exchange. Strain induces the spontaneous formation ofperiodic structures. Ab initio calculations of the interfacial energy andmodeling of strain energies show that these forces drive theself-organization. The nanorod superlattices exhibit high stabilityagainst ripening and phase mixing. These materials are tunablenear-infrared emitters with potential applications as nanometer-scaleoptoelectronic devices.

This study investigates whether probabilistic ozone forecasts from an ensemble can be made with skill; i.e., high verification resolution and reliability. Twenty-eight ozone forecasts were generated over the Lower Fraser Valley, British Columbia, Canada, for the 5-day period 11-15 August 2004, and compared with 1-hour averaged measurements of ozone concentrations at five stations. The forecasts were obtained by driving the CMAQ model with four meteorological forecasts and seven emission scenarios: a control run, {+-} 50% NO{sub x}, {+-} 50% VOC, and {+-} 50% NO{sub x} combined with VOC. Probabilistic forecast quality is verified using relative operating characteristic curves, Talagrand diagrams, and a new reliability index. Results show that both meteorology and emission perturbations are needed to have a skillful probabilistic forecast system--the meteorology perturbation is important to capture the ozone temporal and spatial distribution, and the emission perturbation is needed to span the range of ozone-concentration magnitudes. Emission perturbations are more important than meteorology perturbations for capturing the likelihood of high ozone concentrations. Perturbations involving NO{sub x} resulted in a more skillful probabilistic forecast for the episode analyzed, and therefore the 50% perturbation values appears to span much of the emission uncertainty for this case. All of the ensembles analyzed …

The evaporation rate of D{sub 2}O has been determined by Raman thermometry of a droplet train (12-15 {micro}m diameter) injected into vacuum ({approx}10{sup -5} torr). The cooling rate measured as a function of time in vacuum was fit to a model that accounts for temperature gradients between the surface and the core of the droplets, yielding an evaporation coefficient ({gamma}{sub e}) of 0.57 {+-} 0.06. This is nearly identical to that found for H{sub 2}O (0.62 {+-} 0.09) using the same experimental method and model, and indicates the existence of a kinetic barrier to evaporation. The application of a recently developed transition state theory (TST) model suggests that the kinetic barrier is due to librational and hindered translational motions at the liquid surface, and that the lack of an isotope effect is due to competing energetic and entropic factors. The implications of these results for cloud and aerosol particles in the atmosphere are discussed.

Since flow in fractured reservoirs is significantly enhanced by clusters of inter-connecting fractures, it's important to understand their inter-connectedness. In these fractured reservoirs, one often finds two sets of fractures due to two separate geologic events. We have developed a blocks and springs model to study how the second generation fractures intersect the first generation of. We find a percolation-like transition where the cluster size grows with increasing strain leading to system-spanning fractal clusters. Increasing the thickness of the layer being fractured leads to sparser system-spanning fracture clusters with smaller fractal dimension. We have studied how the thickness of the layer affects the fractal character of the fracture clusters as well as their number distribution, and the correlations within the large fracture cluster.

I describe some recent developments in the understanding of gluon scattering amplitudes in N = 4 super-Yang-Mills theory in the large-N{sub c} limit. These amplitudes can be computed to high orders in the weak coupling expansion, and also now at strong coupling using the AdS/CFT correspondence. They hold the promise of being solvable to all orders in the gauge coupling, with the help of techniques based on integrability. They are intimately related to expectation values for polygonal Wilson loops composed of light-like segments.

There are some indications from recent determinations of the strong coupling constant alpha_s and the gluon condensate that the Operator Product Expansion may not be accurate enough to describe non-perturbative effects in hadronic tau decays. This breakdown of the Operator Product Expansion is usually referred to as being due to"Duality Violations." With the help of a physically motivated model, we investigate these duality violations. Based on this model, we argue how they may introduce a non-negligible systematic error in the current analysis, which employs finite-energy sum rules with pinched weights. In particular, this systematic effect might affect the precision determination of alpha_s from tau decays. With a view to a possible future application to real data, we present an alternative method for determining the OPE coefficients that might help estimating, and possibly even reducing, this systematic error.

The Nevada Test Site (NTS) is a test bed for implementation of the Safeguards First Principles Initiative (SFPI), a risk-based approach to Material Control & Accountability (MC&A) requirements. The Comprehensive Assessment of Safeguards Strategies (COMPASS) model is used to determine the effectiveness of MC&A systems under SFPI. Under this model, MC&A is divided into nine primary elements. Each element is divided into sub-elements. Then each sub-element is assigned two values, effectiveness and contribution, that are used to calculate the rating. Effectiveness is a measure of subelement implementation and how well it meets requirements. Contribution is a relative measure of the importance, and functions as a weighting factor. The COMPASS model provides the methodology for calculation of sub-element and element ratings, but not the actual criteria. Each site must develop its own criteria. For the rating to be meaningful, the effectiveness criteria must be objective and based on explicit, measurable criteria. Contribution (weights) must reflect the importance within the MC&A program. This paper details the NTS approach to system effectiveness and contribution values, and will cover the following: the basis for the ratings, an explanation of the contribution “weights,” and the objective, performance based effectiveness criteria. Finally, the evaluation process will …

A strong effect of a moderately elevated surface temperature on net carbon deposition and deuterium co-deposition in the DIII-D divertor was observed under detached conditions. A DiMES sample with a gap 2 mm wide and 18 mm deep was exposed to lower-single-null (LSN) L-mode plasmas first at room temperature, and then at 200 C. At the elevated temperature, deuterium co-deposition in the gap was reduced by an order of magnitude. At the plasma-facing surface of the heated sample net carbon erosion was measured at a rate of 3 nm/s, whereas without heating net deposition is normally observed under detachment. In a related experiment three sets of molybdenum mirrors recessed 2 cm below the divertor floor were exposed to identical LSN ELMy H-mode discharges. The first set of mirrors exposed at ambient temperature exhibited net carbon deposition at a rate of up to 3.7 nm/s and suffered a significant drop in reflectivity. In contrast, two other mirror sets exposed at elevated temperatures between 90 C and 175 C exhibited practically no carbon deposition.

The central metabolic fluxes of Shewanella oneidensis MR-1were examined under carbon-limited (aerobic) and oxygen-limited(micro-aerobic) chemostat conditions using 13C labeled lactate as thesole carbon source. The carbon labeling patterns of key amino acids inbiomass were probed using both GC-MS and 13C-NMR. Based on the genomeannotation, a metabolic pathway model was constructed to quantify thecentral metabolic flux distributions. The model showed that thetricarboxylic acid (TCA) cycle is the major carbon metabolism route underboth conditions. The Entner-Doudoroff and pentose phosphate pathways weremainly utilized for biomass synthesis (flux below 5 percent of thelactate uptake rate). The anapleurotic reactions (pyruvate to malate andoxaloacetate to phosphoenolpyruvate) and the glyoxylate shunt wereactive. Under carbon-limited conditions, a substantial amount of carbonwas oxidized via the highly reversible serine metabolic pathway. Fluxesthrough the TCA cycle were less whereas acetate production was more underoxygen limitation than under carbon limitation. Although fluxdistributions under aerobic, micro-aerobic, and shake-flask cultureconditions were dramatically different, the relative flux ratios of thecentral metabolic reactions did not vary significantly. Hence, S.oneidensis metabolism appears to be quite robust to environmentalchanges. Our study also demonstrates the merit of coupling GC-MS with 13CNMR for metabolic flux analysis to reduce the use of 13C labeledsubstrates and to obtain more accurate flux values.

High Cr2O3 refractory materials are used to line the hot face of slagging gasifiers. Gasifiers are reaction chambers that convert water, oxygen, and a carbon feedstock into CO, H2, and methane at temperatures as high as 1575oC and pressures up to 1000 psi. Ash in the carbon feedstock liquefies, erodes and corrodes the gasifier’s refractory liner, contributing to liner failure within a few months to two years. The failure of a refractory liner decreases a gasifier’s on-line availability and causes costly system downtime and repairs. Many factors contribute to refractory lining failure, including slag penetration and corrosion, thermal cycling, gasifier environment, and mechanical loads. The results of refractory post-mortem failure analysis and how observations relate to gasifier service life will be discussed.

Single-sided and mobile nuclear magnetic resonance (NMR) sensors have the advantages of portability, low cost, and low power consumption compared to conventional high-field NMR and magnetic resonance imaging (MRI) systems. We present fast, flexible, and easy-to-implement target field algorithms for mobile NMR and MRI magnet design. The optimization finds a global optimum ina cost function that minimizes the error in the target magnetic field in the sense of least squares. When the technique is tested on a ring array of permanent-magnet elements, the solution matches the classical dipole Halbach solution. For a single-sided handheld NMR sensor, the algorithm yields a 640 G field homogeneous to 16 100 ppm across a 1.9 cc volume located 1.5 cm above the top of the magnets and homogeneous to 32 200 ppm over a 7.6 cc volume. This regime is adequate for MRI applications. We demonstrate that the homogeneous region can be continuously moved away from the sensor by rotating magnet rod elements, opening the way for NMR sensors with adjustable"sensitive volumes."

The aim of the SPARC project, is to promote an R&D activity oriented to the development of a high brightness photoinjector to drive SASE-FEL experiments. We discuss in this paper the status of the beam dynamics simulation activities.

We investigate the ellipticity of the point-spread function (PSF) produced by imaging an unresolved source with a telescope, subject to the effects of atmospheric turbulence. It is important to quantify these effects in order to understand the errors in shape measurements of astronomical objects, such as those used to study weak gravitational lensing of field galaxies. The PSF modeling involves either a Fourier transform of the phase information in the pupil plane or a ray-tracing approach, which has the advantage of requiring fewer computations than the Fourier transform. Using a standard method, involving the Gaussian weighted second moments of intensity, we then calculate the ellipticity of the PSF patterns. We find significant ellipticity for the instantaneous patterns (up to more than 10%). Longer exposures, which we approximate by combining multiple (N) images from uncorrelated atmospheric realizations, yield progressively lower ellipticity (as 1/{radical}N). We also verify that the measured ellipticity does not depend on the sampling interval in the pupil plane using the Fourier method. However, we find that the results using the ray-tracing technique do depend on the pupil sampling interval, representing a gradual breakdown of the geometric approximation at high spatial frequencies. Therefore, ray tracing is generally not an …

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Strict federal regulations govern the possession, use, and transfer of pathogens and toxins with potential to cause harm to the public, either through accidental or deliberate means. Laboratories registered through either the Centers for Disease Control and Prevention (CDC), the U.S. Dept. of Agriculture (USDA), or both, must prepare biosafety, security, and incident response plans, conduct drills or exercises on an annual basis, and update plans accordingly. At the Idaho National Laboratory (INL), biosafety, laboratory, and emergency management staff have been working together for 2 years to satisfy federal and DOE/NNSA requirements. This has been done through the establishment of plans, training, tabletop and walk-through exercises and drills, and coordination with local and regional emergency response personnel. Responding to the release of infectious agents or toxins is challenging, but through familiarization with the nature of the hazardous biological substances or organisms, and integration with laboratory-wide emergency response procedures, credible scenarios are being used to evaluate our ability to protect workers, the public, and the environment from agents we must work with to provide for national biodefense.

We propose and analyze a new tool to help solve sparse linear least-squares problems min{sub x} {parallel}Ax-b{parallel}{sub 2}. Our method is based on a sparse QR factorization of a low-rank perturbation {cflx A} of A. More precisely, we show that the R factor of {cflx A} is an effective preconditioner for the least-squares problem min{sub x} {parallel}Ax-b{parallel}{sub 2}, when solved using LSQR. We propose applications for the new technique. When A is rank deficient we can add rows to ensure that the preconditioner is well-conditioned without column pivoting. When A is sparse except for a few dense rows we can drop these dense rows from A to obtain {cflx A}. Another application is solving an updated or downdated problem. If R is a good preconditioner for the original problem A, it is a good preconditioner for the updated/downdated problem {cflx A}. We can also solve what-if scenarios, where we want to find the solution if a column of the original matrix is changed/removed. We present a spectral theory that analyzes the generalized spectrum of the pencil (A*A,R*R) and analyze the applications.