Article on the in silico prediction of drug solubility in water-ethanol mixtures using Jouyban-Acree model.

The authors report on a search for the rare decay modes B{sup +} {yields} e{sup +}{nu}{sub e} and B{sup +} {yields} {mu}{sup +}{nu}{sub {mu}} with data collected from the BABAR detector at the PEP-II e{sup +}e{sup -} storage ring. This search utilizes a new technique in which they fully reconstruct the accompanying B{sup -} in {Upsilon}(4S) {yields} B{sup +}B{sup -} events, and look for a mono-energetic lepton in B{sup +} rest frame. No signal candidates observed in either of the channels, consistent with the expected background, in a data sample of approximately 229 million B{bar B} pairs. The branching-fraction upper limits are set at {Beta}(B{sup +} {yields} e{sup +}{nu}{sub e}) < 7.9 x 10{sup -6} and {Beta}(B{sup +} {yields} {mu}{sup +}{nu}{sub {mu}}) < 6.2 x 10{sup -6} at the 90% confidence level.

As we enter the era of petascale computing, system architects must plan for machines composed of tens of thousands or even hundreds of thousands of processors. Although fully connected networks such as fat-tree interconnects currently dominate HPC network designs, such approaches are inadequate for thousands of processors due to the superlinear growth of component costs. Traditional low-degree interconnect topologies, such as the 3D torus, have reemerged as a competitive solution because the number of switch components scales linearly with the node count, but such networks are poorly suited for the requirements of many scientific applications. We present our latest work on a hybrid switch architecture called HFAST that uses circuit switches to dynamically reconfigure a lower-degree interconnect to suit the topological requirements of each scientific application. This paper expands upon our prior work on the requirements of non-adaptive applications by analyzing the communication characteristics of dynamically adapting AMR code and presents a methodology that captures the evolving communication requirements. We also present a new optimization that computes the under-utilization of fat-tree interconnects for a given communication topology, showing the potential of constructing a ''fit-tree'' for the application by using the HFAST circuit switches to provision an optimal interconnect topology for …

The Actinide Removal Process (ARP) facility and the Modular Caustic Side Solvent Extraction Unit (MCU) are scheduled to begin processing salt waste in fiscal year 2007. A portion of the streams generated in these salt processing facilities will be transferred to the Defense Waste Processing Facility (DWPF) to be incorporated in the glass matrix. Before the streams are introduced, a combination of impact analyses and research and development studies must be performed to quantify the impacts on DWPF processing. The Process Science & Engineering (PS&E) section of the Savannah River National Laboratory (SRNL) was requested via Technical Task Request (TTR) HLW/DWPF/TTR-2004-0031 to evaluate the impacts on DWPF processing. Simulant Chemical Process Cell (CPC) flowsheet studies have been performed using previous composition and projected volume estimates for the ARP sludge/monosodium titanate (MST) stream. Initial MCU incorporation testing for the DWPF flowsheet indicated unacceptable levels of Isopar{reg_sign}L were collecting in the Sludge Receipt and Adjustment Tank (SRAT) condenser system and unanticipated quantities of modifier were carrying over into the SRAT condenser system. This work was performed as part of Sludge Batch 4 (SB4) flowsheet testing and was reported by Baich et al. Due to changes in the flammability control strategy for DWPF …

As retail choice states reach the end of their transitional, rate-cap periods, state regulators must decide what type of default supply service to provide to customers that have not switched to a competitive retail supplier. In a growing number of states, regulators have adopted real-time pricing (RTP) as the default service for large commercial and industrial (C&I) customers. Although this trend is driven chiefly by policy objectives related to retail competition, default service RTP may have the added benefit of stimulating demand response. To evaluate the potential role of RTP as a means to both ends--retail market development and demand response--we conducted a comprehensive review of experience with default RTP in the U.S. and examined the emergence of RTP as a product offering by competitive retail suppliers. Across the ten utilities with default RTP in place in 2005, between 5% and 35% of the applicable load remained on the rate. Based on interviews with competitive retailers, we find evidence to suggest that a comparable amount of load in these states has switched to hourly pricing arrangements with competitive retailers. Many customers on default or competitive hourly pricing are paying prices indexed to the real-time spot market, and thus have no …

Previous analyses in which flavor SU(3) was used to constrain the coefficients of sin {Delta}mt and cos {Delta}mt in the time-dependent CP asymmetries of B{sup 0} {yields} {eta}'K{sub S} and B{sup 0} {yields} {pi}{sup 0} K{sub S} are updated using new rate measurements of B{sup 0} decays into {pi}{sup 0}{pi}{sup 0}, {pi}{sup 0},{eta}, {pi}{sup 0}{eta}', {eta}{eta}, {eta}{eta}', {eta}'{eta}' and K{sup +}K{sup -}.

This paper presents the advances in electromagnetic (EM) field computation that have been enabled by the US DOE SciDAC Accelerator Science and Technology project which supports the development and application of a suite of electromagnetic codes based on the higher-order finite element method. Implemented on distributed memory supercomputers, this state of the art simulation capability has produced results which are of great interest to accelerator designers and with realism previously not possible with standard codes. Examples from work on the International Linear Collider (ILC) project are described.

Scientists, fueled by the desire for systems-level understanding of phenomena, increasingly need to share their results across multiple disciplines. Accomplishing this requires data to be annotated, contextualized, and readily searchable and translated into other formats. While these requirements can be addressed by custom programming or obviated by community standardization, neither approach has ‘solved’ the problem. In this paper, we describe a complementary approach – a general capability for articulating the format of arbitrary textual and binary data using a logical data model, expressed in XML-Schema, which can be used to provide annotation and context, extract metadata, and enable translation. This work is based on the draft specification for the Data Format Description Language and our open source “Defuddle” parser. We present an overview of the specification, detail the design of Defuddle, and discuss the benefits and challenges of this general approach to enabling discovery and sharing of diverse data sets.

The {Xi}(1690){sup 0} resonance is observed in the {Lambda}{bar K}{sup 0} channel in the decay {Lambda}{sub c}{sup +} {yields} {Lambda}{bar K}{sup 0}K{sup +}, from a data sample corresponding to a total integrated luminosity of {approx} 200 fb{sup -1} recorded by the BABAR detector at the PEP-II asymmetric-energy e+e- collider operating at {approx} 10.58 GeV and {approx} 10.54 GeV center-of-mass energies. A fit to the Dalitz plot intensity distribution corresponding to the coherent superposition of amplitudes describing {Lambda}a{sub 0}(980){sup +} and {Xi}(1690){sup 0} K{sup +} production yields mass and width values of 1684.7 {+-} 1.3(stat.){sub -1.6}{sup +2.2}(syst.) MeV/c{sup 2}, and 8.1{sub -3.5}{sup +3.9}(stat.){sub -0.9}{sup +1.0}(syst.) MeV, respectively, for the {Xi}(1690){sup 0}, while the spin is found to be consistent with value of 1/2 on the basis of studies of the ({Lambda}K{sub S}) angular distribution.

Radioactive wastes are confined in 49 underground storage tanks at the Savannah River Site. The waste is transported between tanks via underground transfer piping. An assessment of the structural integrity of the transfer piping was performed to ensure that the present condition of the piping was sound and to provide life expectancy estimates for the piping based on anticipated service. The assessment reviewed the original design of the piping, the potential and observed degradation mechanisms, the results from past inspections of the piping, and a Fitness-For-Service evaluation for a section of piping that experienced pitting in a locally thinned area. The assessment concluded that the piping was structurally sound. Assuming that service conditions remain the same, the piping will remain functional for its intended service life.

Recent results on inclusive and exclusive semileptonic B decays from B Factories are presented. The status and perspectives of the determination of the CKM matrix elements V{sub ub} and V{sub cb} with semileptonic B decays is discussed.

We present collective x-ray scattering (CXS) measurements using a Chlorine He-{alpha} x-ray source pumped with less than 200 J of laser energy. The experimental scattering spectra show plasmon resonances from shocked samples. These experiments use only 10{sup 12} x-ray photons at the sample of which 10{sup -5} have been scattered and detected with a highly efficient curved crystal spectrometer. Our results demonstrate that x-ray scattering is a viable technique on smaller laser facilities making CXS measurements accessible to a broad scientific community.

The SPARC project has entered its installation phase at the Frascati National Laboratories of INFN: its main goal, the promotion of an R&D activity oriented to the development of a high brightness photoinjector to drive SASE-FEL experiments, is being vigorously pursued by a collaboration among ENEA-INFN-CNR-Universita di Roma Tor Vergata-INFM-ST. In this paper we will report on the installation and test of some major components, like Ti:Sa laser system, RF gun and RF power system. Advancements in the control and beam diagnostics systems will also be reported, in particular on the emittance-meter device for beam emittance measurements in the drift space downstream the RF gun. Recent results on laser pulse shaping show the feasibility of producing 10 ps flat-top laser pulses in the UV with rise time below 1 ps. First FEL experiments have been proposed, using SASE, seeding and non-linear resonant harmonics.

Photocathode rf guns produce high-energy low-emittance electron beams. DC guns utilizing GaAs photocathodes have proven successful for generating polarized electron beams for accelerators, but they require rf bunching systems that significantly increase the transverse emittance of the beam. With higher extraction field and beam energy, rf guns can support higher current densities at the cathode. The source laser system can then be used to generate the high peak current, relatively low duty-factor micropulses required by the ILC without the need for post-extraction rf bunching. The net result is that the injection system for a polarized rf gun can be identical to that for an unpolarized rf gun. However, there is some uncertainty as to the survivability of an activated GaAs cathode in the environment of an operating rf gun. Consequently, before attempting to design a polarized rf gun for the ILC, SLAC plans to develop an rf test gun to demonstrate the rf operating conditions suitable for an activated GaAs cathode.

We have measured the X-ray absorption and X-ray magnetic circular dichroism (XMCD) at the Mn L{sub 3,2} edges in ferromagnetic Ga{sub 1-x}Mn{sub x}P for 0.018 {le} x {le} 0.042. Large XMCD asymmetries at the L{sub 3} edge indicate significant spin-polarization of the density of states at the Fermi energy. The temperature dependence of the XMCD and moment per Mn of 2.67 {+-} 0.45 {mu}{sub B} calculated using sum rules are consistent with magnetometry values. The spectral shapes of the X-ray absorption and XMCD are nearly identical with those for Ga{sub 1-x}Mn{sub x}As indicating that the hybridization of Mn d and anion p states is similar in the two materials.

An experiment is planned to study the performance of dielectric Cerenkov wakefield accelerating structures at extremely high gradients in the GV/m range. This new UCLA/SLAC/USC collaboration will take advantage of the unique SLAC FFTB electron beam and its demonstrated ultra-short pulse lengths and high currents (e.g., {delta}{sub z} = 20 {micro}m at Q = 3 nC). The electron beam will be focused down and sent through varying lengths of fused silica capillary tubing with two different sizes: ID = 200 {micro}m/OD = 325 {micro}m and ID = 100 {micro}m/OD = 325 {micro}m. The pulse length of the electron beam will be varied in order to alter the accelerating gradient and probe the breakdown threshold of the dielectric structures. In addition to breakdown studies, we plan to collect and measure coherent Cerenkov radiation emitted from the capillary tube to gain information about the strength of the accelerating fields.

End-to-End fault and performance problems detection in wide area production networks is becoming increasingly hard as the complexity of the paths, the diversity of the performance, and dependency on the network increase. Several monitoring infrastructures are built to monitor different network metrics and collect monitoring information from thousands of hosts around the globe. Typically there are hundreds to thousands of time-series plots of network metrics which need to be looked at to identify network performance problems or anomalous variations in the traffic. Furthermore, most commercial products rely on a comparison with user configured static thresholds and often require access to SNMP-MIB information, to which a typical end-user does not usually have access. In our paper we propose new techniques to detect network performance problems proactively in close to realtime and we do not rely on static thresholds and SNMP-MIB information. We describe and compare the use of several different algorithms that we have implemented to detect persistent network problems using anomalous variations analysis in real end-to-end Internet performance measurements. We also provide methods and/or guidance for how to set the user settable parameters. The measurements are based on active probes running on 40 production network paths with bottlenecks varying from …

For the parameters envisaged in possible afterburner stages[1] of a plasma wakefield accelerator (PWFA), the self-fields of the particle beam can be intense enough to tunnel ionize some neutral gases. Tunnel ionization has been investigated as a way for the beam itself to create the plasma, and the wakes generated may differ from those generated in pre-ionized plasmas[2],[3]. However, it is not practical to model the whole stage of PWFA with afterburner parameters using the models described in [2] and [3]. Here we describe the addition of a tunnel ionization package using the ADK model into QuickPIC, a highly efficient quasi-static particle in cell (PIC) code which can model a PWFA with afterburner parameters. Comparison between results from OSIRIS (a full PIC code with ionization) and from QuickPIC with the ionization package shows good agreement. Preliminary results using parameters relevant to the E164X experiment and the upcoming E167 experiment at SLAC are shown.

Yucca Mountain in Nevada represents the proposed solution to what has been a lengthy national effort to dispose of high-level radioactive waste, waste which must be isolated from the biosphere for tens of thousands of years. This chapter reviews the background of that national effort and includes some discussion of international work in order to provide a more complete framework for the problem of waste disposal. Other chapters provide the regional geologic setting, the geology of the Yucca Mountain site, the tectonics, and climate (past, present, and future). These last two chapters are integral to prediction of long-term waste isolation.

Multigrid methods are ideal for solving the increasingly large-scale problems that arise in numerical simulations of physical phenomena because of their potential for computational costs and memory requirements that scale linearly with the degrees of freedom. Unfortunately, they have been historically limited by their applicability to elliptic-type problems and the need for special handling in their implementation. In this paper, we present an overview of several recent theoretical and algorithmic advances made by the TOPS multigrid partners and their collaborators in extending applicability of multigrid methods. Specific examples that are presented include quantum chromodynamics, radiation transport, and electromagnetics.

Recent microfabrication technologies based on LIGA (German acronym for Lithographe, Galvanoformung, und Abformung) have been applied to build high-aspect-ratio, metallic or dielectric, planar structures suitable for high-frequency rf cavity structures. The cavity structures would be used as parts of linear accelerators, microwave undulators, and mm-wave amplifiers. The microfabrication process includes manufacturing of precision x-ray masks, exposure of positive resist by x-rays through the mask, resist development, and electroforming of the final microstructure. Prototypes of a 32-cell, 108-GHz constant impedance cavity and a 66-cell, 94-GHz constant-gradient cavity were fabricated using the synchrotron radiation sources at APS. Preliminary design parameters for a 91-GHz modulator klystron along with an overview of the new technology are discussed.

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Critical gaps exist in our capabilities to rapidly characterize threat agents which could be used in attacks on facilities and military forces. DNA-based PCR and immunoassay-based techniques provide unique identification of species, strains and protein signatures of pathogens. However, differentiation between naturally occurring and weaponized bioagents and the identification of formulation signatures are beyond current technologies. One of the most effective and often the only definitive means to identify a threat agent is by its direct visualization. Atomic force microscopy (AFM) is a rapid imaging technique that covers the size range of most biothreat agents (several nanometers to tens of microns), is capable of resolving pathogen morphology and structure, and could be developed into a portable device for biological weapons (BW) field characterization. AFM can detect pathogens in aerosol, liquid, surface and soil samples while concomitantly acquiring their weaponization and threat agent digital signatures. BW morphological and structural signatures, including modifications to pathogen microstructural architecture and topology that occur during formulation and weaponization, provide the means for their differentiation from crude or purified unformulated agent, processing signatures, as well as assessment of their potential for dispersion, inhalation and environmental persistence. AFM visualization of pathogen morphology and architecture often provides valuable …

A comprehensive study on the relationship between yield strength, relative density and ligament sizes is presented for nanoporous Au foams. Depth-sensing nanoindentation tests were performed on nanoporous foams ranging from 20 to 42% relative density with ligament sizes ranging from 10 to 900 nm. The Gibson and Ashby yield strength equation for open-cell macro-cellular foams is modified in order to incorporate ligament size effects. This study demonstrates that at the nanoscale, foam strength is governed by ligament size, in addition to relative density. Furthermore, we present the ligament length scale as a new parameter to tailor foam properties and achieve high strength at low densities.