Density Functional Theory (DFT) is used to investigate the action of hydrogen getter 1,4-diphenyl-butadiyne, or DPB, on Pd(110) surface. We study reaction pathways and energetics of several relevant processes, including H{sub 2} adsorption, dissociation and migration on the metal surface, getter-metal interaction, and the energetics of H uptake by the getter. We also explore the effect of impurities like CO and CO{sub 2} on the action of the getter. Activation barriers for certain reactions are computed to shed light on the feasibility of such processes at room temperature.

A large number of partial {gamma}-ray cross sections produced in neutron-induced reactions with neutrons in the energy range 1 < E{sub n}(MeV) < 200 have been measured over the past eight years. Partial {gamma}-ray cross sections are measured as a function of incident neutron energy using the time-of-flight technique. Reaction channel cross sections were deduced from these measurements with the aid of nuclear modeling. Enabling facilities are the intense 'white' source of neutrons at the LANSCE/WNR 60R 20-meter flight path, and the precision {gamma}-ray spectrometry of the Compton-suppressed Ge detector array GEANIE. The first focus of the measurements was on the {sup 239}Pu(n,2n) cross section, followed by a series of other experiments on nuclei throughout the periodic table, with an emphasis on neutron-fluence activation detectors (or 'RadChem detectors'). Representative measurements will be presented, along with the techniques. Experiments in progress and future plans are mentioned.

The Collaboratory for Multi-scale Chemical Science (CMCS) is developing a powerful informatics-based approach to synthesizing multi-scale information to support a systems-based research approach and is applying it in support of combustion research. An open source multi-scale informatics toolkit is being developed that addresses a number of issues core to the emerging concept of knowledge grids including provenance tracking and lightweight federation of data and application resources into cross-scale information flows. The CMCS portal is currently in use by a number of high-profile pilot groups and is playing a significant role in enabling their efforts to improve and extend community maintained chemical reference information.

Magnetic Resonance Imaging (MRI) techniques have been used to detect areas of low crosslink density in damaged silicone parts in an effort to develop a QA/QC protocol to be used in the development of new parts. Model materials of varying crosslink density first demonstrated the applicability of the method. Analysis of damaged pads has been shown to be clearly distinguishable by MRI. It is our belief that both the T{sub 2} weighted SPI NMR and the T{sub 2} weighted water/fat suppression MRI experiments can be used to map out the location of different cross-linking densities, ultimately determining the quality or homogeneity in polymers.

Comparative genomics provides the means to demarcate functional regions in anonymous DNA sequences. The successful application of this method to identifying novel genes is currently shifting to deciphering the noncoding encryption of gene regulation across genomes. To facilitate the use of comparative genomics to practical applications in genetics and genomics we have developed several analytical and visualization tools for the analysis of arbitrary sequences and whole genomes. These tools include two alignment tools: zPicture and Mulan; a phylogenetic shadowing tool: eShadow for identifying lineage- and species-specific functional elements; two evolutionary conserved transcription factor analysis tools: rVista and multiTF; a tool for extracting cis-regulatory modules governing the expression of co-regulated genes, CREME; and a dynamic portal to multiple vertebrate and invertebrate genome alignments, the ECR Browser. Here we briefly describe each one of these tools and provide specific examples on their practical applications. All the tools are publicly available at the http://www.dcode.org/ web site.

To provide a compact high-brightness heavy-ion beam source for Heavy Ion Fusion (HIF) accelerators, we have been experimenting with merging multi-beamlets in an injector which uses an RF plasma source. In an 80-kV 20-microsecond experiment, the RF plasma source has produced up to 5 mA of Ar{sup +} in a single beamlet. An extraction current density of 100 mA/cm{sup 2} was achieved, and the thermal temperature of the ions was below 1 eV. We have tested at full voltage gradient the first 4 gaps of an injector design. Einzel lens were used to focus the beamlets while reducing the beamlet to beamlet space charge interaction. We were able to reach greater than 100 kV/cm in the first four gaps. We also performed experiments on a converging 119 multi-beamlet source. Although the source has the same optics as a full 1.6 MV injector system, these test were carried out at 400 kV due to the test stand HV limit. We have measured the beam's emittance after the beamlets are merged and passed through an electrostatic quadrupole (ESQ). Our goal is to confirm the emittance growth and to demonstrate the technical feasibility of building a driver-scale HIF injector.

Mesoscale simulations have traditionally been used to investigate structural morphology of polymer in solution, melts and blends. Recently we have been pushing such modeling methods to important areas of Nanotechnology and Drug delivery that are well out of reach of classical molecular dynamics. This paper summarizes our efforts in three important emerging areas: (1) polymer-nanotube composites; (2) drug diffusivity through cell membranes; and (3) solvent exchange in nanoporous membranes. The first two applications are based on a bead-spring-based approach as encoded in the Dissipative Particle Dynamics (DPD) module. The last application used density-based Mesoscale modeling as implemented in the Mesodyn module.

Within the scope of the Accelerator Driven System (ADS) concept for nuclear waste management applications, the burnup uncertainty estimates due to uncertainty in the activation cross sections (XSs) are important regarding both the safety and the efficiency of the waste burning process. We have applied both sensitivity analysis and Monte Carlo methodology to actinides burnup calculations in a lead-bismuth cooled subcritical ADS. The sensitivity analysis is used to identify the reaction XSs and the dominant chains that contribute most significantly to the uncertainty. The Monte Carlo methodology gives the burnup uncertainty estimates due to the synergetic/global effect of the complete set of XS uncertainties. These uncertainty estimates are valuable to assess the need of any experimental or systematic reevaluation of some uncertainty XSs for ADS.

A responsibility of the Laser Safety Officer (LSO) is to perform laser safety audits. The American National Standard Z136.1 Safe use of Lasers references this requirement in several sections: (1) Section 1.3.2 LSO Specific Responsibilities states under Hazard Evaluation, ''The LSO shall be responsible for hazards evaluation of laser work areas''; (2) Section 1.3.2.8, Safety Features Audits, ''The LSO shall ensure that the safety features of the laser installation facilities and laser equipment are audited periodically to assure proper operation''; and (3) Appendix D, under Survey and Inspections, it states, ''the LSO will survey by inspection, as considered necessary, all areas where laser equipment is used''. Therefore, for facilities using Class 3B and or Class 4 lasers, audits for laser safety compliance are expected to be conducted. The composition, frequency and rigueur of that inspection/audit rests in the hands of the LSO. A common practice for institutions is to develop laser audit checklists or survey forms. In many institutions, a sole Laser Safety Officer (LSO) or a number of Deputy LSO's perform these audits. For that matter, there are institutions that request users to perform a self-assessment audit. Many items on the common audit list and the associated findings are …

We discuss the motivation, theory, and formulation of the ab initio No-Core Shell Model (NCSM). In this method the effective Hamiltonians are derived microscopically from realistic nucleon-nucleon (NN) and theoretical three-nucleon (NNN) potentials, as a function of the finite harmonic-oscillator (HO) basis space. We present converged results for the A = 3 and 4 nucleon systems, which are in agreement with results obtained by other exact methods, followed by results for p-shell nuclei. Binding energies, rms radii, excitation spectra, and electromagnetic properties are discussed.The favorable comparison with available data is a consequence of the underlying NN and NNN interactions rather than a phenomenological fit.

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Basic laser safety training at Lawrence Livermore National Laboratory (LLNL) is provided through a multiple module web-based course. The web-based course presents a wide and detailed review of laser safety topics including: biological effects, laser protective eyewear, fiber optic laser use, control measures, and more. It opens with a re-enactment of a laser accident. While supportive of this web-based course and actively involved in its development, the NIF Directorate has developed a classroom presentation adjunct to the course for laser users working in NIF. This author considers the LLNL web-based laser safety course to be one of, if not the best, such course available. Still, experience has shown that a ''lessons learned program'' is a great re-enforcer of laser safety. What-is-more, the laser lessons learned class provides important ''face-to-face'' interactions and discussion. The object of the ''laser lessons learned course'' is not to repeat the web course but present laser related lessons learned to the staff. In this author's opinion, lessons learned is the strongest safety re-enforcement one can present to the laser user community. For example, it can show how a practice that might be common to laser users can lead to a dramatic injury and a programmatic long-term …

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A model of random polycrystals of porous laminates is introduced to provide a means for studying geomechanical properties of double-porosity reservoirs. Calculations on the resulting earth reservoir model can proceed semi-analytically for studies of either the poroelastic or transport coefficients. Rigorous bounds of the Hashin-Shtrikman type provide estimates of overall bulk and shear moduli, and thereby also provide rigorous error estimates for geomechanical constants obtained from up-scaling based on a self-consistent effective medium method. The influence of hidden (or presumed unknown) microstructure on the final results can then be evaluated quantitatively. Detailed descriptions of the use of the model and some numerical examples showing typical results for the double-porosity poroelastic coefficients of a heterogeneous reservoir are presented.

For simulating the strong-strong beam-beam effect, using Particle-In-Cell codes has become one of the methods of choice. While the two-dimensional problem is readily treatable using PC-class machines, the three-dimensional problem, i.e., a problem encompassing hourglass and phase-averaging effects, requires the use of parallel processors. In this paper, we introduce a strong-strong code NIMZOVICH, which was specifically designed for parallel processors and which is optimally used for many bunches and parasitic crossings. We describe the parallelization scheme and give some benchmarking results.

We have used polished stainless steel as a mirror substrate to provide focusing of soft x-rays in grazing incidence reflection. The substrate is bent to an elliptical shape with large curvature and high stresses in the substrate require a strong elastic material. Conventional material choices of silicon or of glass will not withstand the stress required. The use of steel allows the substrates to be polished and installed flat, using screws in tapped holes. The ultra-high-vacuum bender mechanism is motorized and computer controlled. These mirrors are used to deliver focused beams of soft x-rays onto the surface of a sample for experiments at the Advanced Light Source (ALS). They provide an illumination field that can be as small as the mirror demagnification allows, for localized study, and can be enlarged, under computer control,for survey measurements over areas of the surface up to several millimeters. The critical issue of the quality of the steel surface, polished and coated with gold, which limits the minimum achievable focused spot size is discussed in detail. Comparison is made to a polished, gold coated, electroless nickel surface, which provides a smoother finish. Surface measurements are presented as power spectral densities, as a function of spatial …

Implants containing antimicrobial metals may reduce morbidity, mortality, and healthcare costs associated with medical device-related infections. We have deposited diamondlike carbon-silver (DLC-Ag), diamondlike carbon-platinum (DLC-Pt), and diamondlike carbon-silver-platinum (DLC-AgPt) thin films using a multicomponent target pulsed laser deposition process. Transmission electron microscopy of the DLC-silver and DLC-platinum composite films revealed that the silver and platinum self-assemble into nanoparticle arrays within the diamondlike carbon matrix. The diamondlike carbon-silver film possesses hardness and Young's modulus values of 37 GPa and 331 GPa, respectively. The diamondlike carbon-metal composite films exhibited passive behavior at open-circuit potentials. Low corrosion rates were observed during testing in a phosphate-buffered saline (PBS) electrolyte. In addition, the diamondlike carbon-metal composite films were found to be immune to localized corrosion below 1000 mV (SCE). DLC-silver-platinum films demonstrated exceptional antimicrobial properties against Staphylococcus bacteria. It is believed that a galvanic couple forms between platinum and silver, which accelerates silver ion release and provides more robust antimicrobial activity. Diamondlike carbon-silver-platinum films may provide unique biological functionalities and improved lifetimes for cardiovascular, orthopaedic, biosensor, and implantable microelectromechanical systems.

Dimensional changes related to temperature cycling of the {beta} and {delta} polymorphs of HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) are important for a variety of applications. The coefficient of thermal expansion (CTE) of the {beta} and {delta} phases are measured over a temperature range of -20 C to 215 C by thermo-mechanical analysis (TMA). Dimensional changes associated with the phase transition were also measured, and the time-temperature dependence of the dimensional change is consistent with phase transition kinetics measured earlier by differential scanning calorimetry (DSC). One HMX sample measured by TMA during its initial heating and again three days later during a second heating showed the {beta}-to-{delta} phase transition a second time, thereby indicating back conversion from {delta}-to-{beta} phase HMX during those three days. DSC was used to measure kinetics of the {delta}-to-{beta} back conversion. The most successful approach was to first heat the material to create the {delta} phase, then after a given period at room temperature, measure the heat absorbed during a second pass through the {beta}-to-{delta} phase transition. Back conversion at room temperature follows nucleation-growth kinetics.

Many applications of scientific computing rely on computations on sparse matrices. The design of efficient implementations of sparse matrix kernels is crucial for the overall efficiency of these applications. Due to the high compute-to-memory ratio and irregular memory access patterns, the performance of sparse matrix kernels is often far away from the peak performance on a modern processor. Alternative data structures have been proposed, which split the original matrix A into A{sub d} and A{sub s}, so that A{sub d} contains all dense blocks of a specified size in the matrix, and A{sub s} contains the remaining entries. This enables the use of dense matrix kernels on the entries of A{sub d} producing better memory performance. In this work, we study the problem of finding a maximum number of nonoverlapping dense blocks in a sparse matrix, which is previously not studied in the sparse matrix community. We show that the maximum nonoverlapping dense blocks problem is NP-complete by using a reduction from the maximum independent set problem on cubic planar graphs. We also propose a 2/3-approximation algorithm that runs in linear time in the number of nonzeros in the matrix. This extended abstract focuses on our results for 2x2 dense …

It has been established that microelectromechanical systems (MEMS) created from polycrystalline silicon thin-films are subject to cyclic fatigue. Prior work by the authors has suggested that although bulk silicon is not susceptible to fatigue failure in ambient air, fatigue in micron-scale silicon is a result of a ''reaction-layer'' process, whereby high stresses induce a thickening of the post-release oxide at stress concentrations such as notches, which subsequently undergoes moisture-assisted cracking. However, there exists some controversy regarding the post-release oxide thickness of the samples used in the prior study. In this Letter, we present data from devices from a more recent fabrication run that confirm our prior observations. Additionally, new data from tests in high vacuum show that these devices do not fatigue when oxidation and moisture are suppressed. Each of these observations lends credence to the '''reaction-layer'' mechanism. Recent advances in the design of microelectromechanical systems (MEMS) have increased the demand for more reliable microscale structures. Although silicon is an effective and widely used structural material at the microscale, it is very brittle. Consequently, reliability is a limiting factor for commercial and defense applications. Since the surface to volume ratio of these structural films is very large, classical models for …

The authors present preliminary results of a search for direct CP violation in D{sup +} {yields} K{sup +}K{sup -} {pi}{sup +} decays using 87 fb{sup -1} of data acquired by the Babar experiment running on and near the {Upsilon}(4S) from 1999-2002. The authors report the asymmetries in the signal mode and in the main resonant subchannels. Based on the same dataset, they also report a new 90% CL upper limit of 0.0042 on the rate of D{sup 0}-{bar D}{sup 0} mixing using the decay modes D*{sup +} {yields} D{sup 0}{pi}{sup +}, D{sup 0} {yields} [K/K*]ev (+c.c.).

Pulse compression systems for future linear colliders, such as NLC and JLC, involve hundreds of kilometers of waveguide runs. These waveguides are highly overmoded to reduce the rf losses. Reducing the length of these waveguide by loading them with irises increase the losses of the system. Also, loading makes the waveguide depressive, and rf pulse shapes get distorted. In this paper we present a novel idea for utilizing the waveguides several times by using different modes. All the modes being used have low-loss characteristics. We describe mechanically simple mode transducers that switch the propagation mode from one configuration to another with no observable dispersion. We compare our theoretical designs with experimental data.

The authors present a Dalitz-plot analysis of charmless B{sup {+-}} decays to the final state {pi}{sup {+-}}{pi}{sup {+-}}{pi}{sup {-+}} using 210 fb{sup -1} of data recorded by the BABAR experiment at {radical}s = 10.58 GeV. We measure the branching fractions {Beta}(B{sup {+-}} {yields} {pi}{sup {+-}}{pi}{sup {+-}}{pi}{sup {-+}}) = (16.2 {+-} 1.2 {+-} 0.9) x 10{sup -6} and {Beta}(B{sup {+-}} {yields} {rho}{sup 0}(770){pi}{sup {+-}}) = (8.8 {+-} 1.0 {+-} 0.6{sub -0.7}{sup +0.1}) x 10{sup -6}. Measurements of branching fractions for the quasi-two-body decays B{sup {+-}} {yields} {rho}{sup 0}(1450){pi}{sup {+-}}, B{sup {+-}} {yields} f{sub 0}(980){pi}{sup {+-}} and B{sup {+-}} f{sub 2}(1270){pi}{sup {+-}} are also presented. They observe no charge asymmetries for the above modes, and there is no evidence for the decays B{sup {+-}} {yields} {chi}{sub c0}{pi}{sup {+-}}, B{sup {+-}} {yields} f{sub 0}(1370){pi}{sup {+-}} and B{sup {+-}} {yields} {sigma}{pi}{sup {+-}}.

Laser-induced damage is a key factor that constrains how optical materials are used in high-power laser systems. In this work the size and density of bulk laser-induced damage sites formed during frequency tripling in a DKDP crystal are studied. The characteristics of the damage sites formed during tripling, where 1053-nm, 526-nm, and 351-nm light is simultaneously present, are compared to damage sites formed by 351-nm light alone. The fluence of each wavelength is calculated as a function of depth with a full 4D(x,y,z,t) frequency conversion code and compared to measured damage density and size distributions. The density of damage is found be predominantly governed by 351-nm light with some lesser, though non-negligible contribution from 526-nm light. The morphology of the damage sites, however, is seen to be relatively insensitive to wavelength and depend only on total fluence of all wavelengths present.