The relationship between charge transport and mechanical properties of alkanethiol self-assembled monolayers (SAM) on Au(111) films has been investigated using an atomic force microscope with a conductive tip. Molecular tilts induced by the pressure applied by the tip cause stepwise increases in film conductivity. A decay constant {beta} = 0.57 {+-} 0.03 {angstrom}{sup -1} was found for the current passing through the film as a function of tip-substrate separation due to this molecular tilt. This is significantly smaller than the value of {approx} 1 {angstrom}{sup -1} found when the separation is changed by changing the length of the alkanethiol molecules. Calculations indicate that for isolated dithiol molecules S-bonded to hollow sites, the junction conductance does not vary significantly as a function of molecular tilt. The impact of S-Au bonding on SAM conductance is discussed.

An investigation is being made into the feasibility of making a compact proton dielectric wall (DWA) accelerator for medical radiation treatment based on the high gradient insulation (HGI) technology. A small plasma device is used for the proton source. Using only electric focusing fields for transporting and focusing the beam on the patient, the compact DWA proton accelerator m system can deliver wide and independent variable ranges of beam currents, energies and spot sizes.

Simulation of ductile fracture at the atomic scale reveals many aspects of the fracture process including specific mechanisms associated with void nucleation and growth as a precursor to fracture and the plastic deformation of the material surrounding the voids and cracks. Recently we have studied void coalescence in ductile metals using large-scale atomistic and continuum simulations. Here we review that work and present some related investigations. The atomistic simulations involve three-dimensional strain-controlled multi-million atom molecular dynamics simulations of copper. The correlated growth of two voids during the coalescence process leading to fracture is investigated, both in terms of its onset and the ensuing dynamical interactions. Void interactions are quantified through the rate of reduction of the distance between the voids, through the correlated directional growth of the voids, and through correlated shape evolution of the voids. The critical inter-void ligament distance marking the onset of coalescence is shown to be approximately one void radius based on the quantification measurements used, independent of the initial separation distance between the voids and the strain-rate of the expansion of the system. No pronounced shear flow is found in the coalescence process. We also discuss a technique for optimizing the calculation of fine-scale information …

The path towards realizing peta-scale computing isincreasingly dependent on building supercomputers with unprecedentednumbers of processors. To prevent the interconnect from dominating theoverall cost of these ultra-scale systems, there is a critical need forhigh-performance network solutions whose costs scale linearly with systemsize. This work makes several unique contributions towards attaining thatgoal. First, we conduct one of the broadest studies to date of high-endapplication communication requirements, whose computational methodsinclude: finite-difference, lattice-bolzmann, particle in cell, sparselinear algebra, particle mesh ewald, and FFT-based solvers. Toefficiently collect this data, we use the IPM (Integrated PerformanceMonitoring) profiling layer to gather detailed messaging statistics withminimal impact to code performance. Using the derived communicationcharacterizations, we next present fit-trees interconnects, a novelapproach for designing network infrastructure at a fraction of thecomponent cost of traditional fat-tree solutions. Finally, we propose theHybrid Flexibly Assignable Switch Topology (HFAST) infrastructure, whichuses both passive (circuit) and active (packet) commodity switchcomponents to dynamically reconfigure interconnects to suit thetopological requirements of scientific applications. Overall ourexploration leads to a promising directions for practically addressingthe interconnect requirements of future peta-scale systems.

Sayers and Kachanov (1991) defined crack-influence parameters that are shown to be directly related to Thomsen (1986) weak-anisotropy seismic parameters for fractured reservoirs when the crack/fracture density is small enough. These results are then applied to the problem of seismic wave propagation in polar (i.e., non-isotropic) reservoirs having HTI seismic wave symmetry due to the presence of aligned vertical fractures and resulting in azimuthal seismic wave symmetry at the earth's surface. The approach presented suggests one method of inverting for fracture density from wave-speed data. It is also observed that the angular location {theta}{sub ex} of the extreme value (peak or trough) of the quasi-SV-wave speed for VTI occurs at an angle determined approximately by the formula tan{sup 2} {theta}{sub ex} {approx_equal} tan {theta}{sub m} = [(c{sub 33} - c{sub 44})/(c{sub 11}-c{sub 44})]{sup 1/2}, where {theta}{sub m} is an angle determined directly (as shown) from the c{sub ij} elastic stiffnesses, whenever these are known from either quasi-static or seismic wave measurements. Alternatively, {theta}{sub ex} is given in terms of the Thomsen seismic anisotropy parameters by tan {theta}{sub ex} {approx_equal} ([v{sub p}{sup 2}(0)-v{sub s}{sup 2}(0)]/[(1 + 2{epsilon})v{sub p}{sup 2}(0)-v{sub s}{sup 2}(0)]){sup 1/4}, where {epsilon} = (c{sub 11}-c{sub 33})/2c{sub 33}, v{sub p}{sup …

The inclusive B -> Xs l+ l- decay rate in the large q2 region (q2> m_psi'2) receives significant nonperturbative corrections. The resulting uncertainties can be drastically reduced by normalizing the rate to the B -> Xu l nu rate with the same q2 cut, which allows for much improved tests of short distance physics. We calculate this ratio, including the order 1/m_b3 nonperturbative corrections and the analytically known NNLO perturbative corrections. Since in the large q2 region an inclusive measurement may be feasible via a sum over exclusive states, our results could be useful for measurements at LHCb and possibly for studies of B -> Xd l+ l-.

A search for lepton flavor violating decays of a {tau} to a lighter-mass charged lepton and an {omega} vector meson is performed using 384.1 fb{sup -1} of e{sup +}e{sup -} annihilation data collected with the BABAR detector at the Stanford Linear Accelerator Center PEP-II storage ring. No signal is found, and the upper limits on the branching ratios are determined to be {beta}({tau}{sup {+-}} {yields} e{sup {+-}}{omega}) < 1.1 x 10{sup -7} and {beta}({tau}{sup {+-}} {yields} {mu}{sup {+-}}{omega}) < 1.0 x 10{sup -7} at 90% confidence level.

We report a theoretical study on the role of shallow d states in the screened-exchange local density approximation (sX-LDA) band structure of binary semiconductor systems.We found that inaccurate pseudo-wavefunctions can lead to 1) an overestimation of the screened-exchange interaction betweenthe localized d states and the delocalized higher energy s and p states and 2) an underestimation of the screened-exchange interaction between the d states. The resulting sX-LDA band structures have substantially smaller band gaps compared with experiments. We correct the pseudo-wavefunctions of d states by including the semicore s and p states of the same shell in the valence states. The correction of pseudo-wavefunctions yields band gaps and d state binding energies in good agreement with experiments and the full potential linearized augmented plane wave sX-LDA calculations. Compared with the quasi-particle GW method, our sX-LDA results shows not only similar quality on the band gaps but also much better d state binding energies. Combined with its capability of ground state structure calculation, the sX-LDA is expected to be a valuable theoretical tool for the II-VI and III-V (especially the III-N) bulk semiconductors and nanostructure studies.

The data model for event reconstruction (EDM) in the Inner Detector of the ATLAS experiment is presented. Different data classes represent evolving stages in the reconstruction data flow, and specific derived classes exist for the sub-detectors. The Inner Detector EDM also extends the data model for common tracking in ATLAS and is integrated into the modular design of the ATLAS high-level trigger and off-line software.

Simulation studies for transmission of microwaves through electron cloudes show good agreement with analytic results. The elctron cloud produces a shift in phase of the microwave. Experimental observation of this phenomena would lead to a useful diagnostic tool for acessing the local density of electron clouds in an accelerator. These experiments are being carried out at the CERN SPS and the PEP-II LER at SLAC and is proposed to be done at the Fermilab maininjector. In this study, a brief analysis of the phase shift is provided and the results are compared with that obtained from simulations.

A sampling method for spin systems is presented. The spin lattice is written as the union of a nested sequence of sublattices, all but the last with conditionally independent spins, which are sampled in succession using their marginals. The marginals are computed concurrently by a fast algorithm; errors in the evaluation of the marginals are offset by weights. There are no Markov chains and each sample is independent of the previous ones; the cost of a sample is proportional to the number of spins (but the number of samples needed for good statistics may grow with array size). The examples include the Edwards-Anderson spin glass in three dimensions.

One of the key components of a time-of-flight (TOF) spectrometer is the detection system. In addition to high timing resolution, accurate two-dimensional imaging substantially broadensthe areas of applications of TOF spectrometers; for example, add a new dimension to angle-resolved photoemission spectroscopy (ARPES). In this paper we report on the recent developments of a high spatial (<50 mm) and timing (<130 ps) resolution imaging system capable of selective detection of electrons, ions and/or photons. Relative to our previously reported results, we have substantially improved the counting rate capabilities of the system especially for cases where the energy range of interest represents a small fraction of the incoming flux at the detector plane. The new system ignores all the events outside of a tunable time window substantially decreasing the dead time required for the event processing. That allows high-resolution TOF measurements within a given energy or momentum range and also can be used for distinguishing (or disabling) detection of photons versus detection of charged particles. The counting rate within a given energy window can be as high as ~;;400KHz at 10percent dead time. The electron detection system reported in the paper was developed for the TOF ARPES experiments at the Advanced Light …

The cosmic microwave background power spectra are studied for different families of single field new and chaotic inflation models in the effective field theory approach to inflation. We implement a systematic expansion in 1/N(e), where N(e)~;;50 is the number of e-folds before the end of inflation. We study the dependence of the observables (n(s), r and dn(s)/dlnk) on the degree of the potential (2n) and confront them to the WMAP3 and large scale structure data: This shows in general that fourth degree potentials (n=2) provide the best fit to the data; the window of consistency with the WMAP3 and LSS data narrows for growing n. New inflation yields a good fit to the r and n(s) data in a wide range of field and parameter space. Small field inflation yields r<0.16 while large field inflation yields r>0.16 (for N(e)=50). All members of the new inflation family predict a small but negative running -4(n+1) x 10-4<=dn(s)/dlnk<=-2 x 10-4. (The values of r, n(s), dn(s)/dlnk for arbitrary N(e) follow by a simple rescaling from the N(e)=50 values.) A reconstruction program is carried out suggesting quite generally that for n(s) consistent with the WMAP3 and LSS data and r<0.1 the symmetry breaking scale …

We discuss images of the central {approx} 10 kpc (in projection) of the galaxy merger NGC 6240 at H and K{prime} bands, taken with the NIRC2 narrow camera on Keck II using natural guide star adaptive optics. We detect 28 star clusters in the NIRC2 images, of which only 7 can be seen in the similar-spatial-resolution, archival WFPC2 Planetary Camera data at either B or I bands. Combining the NIRC2 narrow camera pointings with wider NICMOS NIC2 images taken with the F110W, F160W, and F222M filters, we identify a total of 32 clusters that are detected in at least one of these 5 infrared ({lambda}{sub c} > 1 {micro}m) bandpasses. By comparing to instantaneous burst, stellar population synthesis models (Bruzual & Charlot 2003), we estimate that most of the clusters are consistent with being {approx} 15 Myr old and have photometric masses ranging from 7 x 10{sup 5} M{sub {circle_dot}} to 4 x 10{sup 7}M{sub {circle_dot}}. The total contribution to the star formation rate (SFR) from these clusters is approximately 10M{sub {circle_dot}} yr{sup -1}, or {approx} 10% of the total SFR in the nuclear region. We use these newly discovered clusters to estimate the extinction toward NGC 6240's double nuclei, …

The case of {gamma}-ray absorption due to photon-photon pair production of jet photons in the external photon environments, such as the accretion disk and the broad-line region radiation fields, of {gamma}-ray--loud active galactic nuclei (AGNs) that exhibit strong emission lines is considered. I demonstrate that this 'local opacity,' if detected, will almost unavoidably be redshift-dependent in the sub-TeV range. This introduces nonnegligible biases and complicates approaches for studying the evolution of the extragalactic background light with contemporary GeV instruments such as the Gamma-Ray Large Area Space Telescope (GLAST ), where the {gamma}-ray horizon is probed by means of statistical analysis of absorption features (e.g., the Fazio-Stecker relation) in AGN spectra at various redshifts. It particularly applies to strong-line quasars, where external photon fields are potentially involved in {gamma}-ray production.

Frequency upconversion of laser-generated photons by inverse Compton scattering for applications such as nuclear spectroscopy and gamma-gamma collider concepts on the future ILC would benefit from an increase of average source brightness. The primary obstacle to higher average brightness is the relatively small Thomson scattering cross section. It has been proposed that this limitation can be partially overcome by use of laser pulse recirculation. The traditional approach to laser recirculation entails resonant coupling of low-energy pulse train to a cavity through a partially reflective mirror. Here we present an alternative, passive approach that is akin to 'burst-mode' operation and does not require interferometric alignment accuracy. Injection of a short and energetic laser pulse is achieved by placing a thin frequency converter, such as a nonlinear optical crystal, into the cavity in the path of the incident laser pulse. This method leads to the increase of x-ray/gamma-ray energy proportional to the increase in photon energy in frequency conversion. Furthermore, frequency tunability can be achieved by utilizing parametric amplifier in place of the frequency converter.

We present an analysis which shows that the ranges of space and time scales spanned by a system are not invariant under the Lorentz transformation. This implies the existence of a frame of reference which minimizes an aggregate measure of the range of space and time scales. Such a frame is derived for example cases: free electron laser, laser-plasma accelerator, and particle beam interacting with electron clouds. Implications for experimental, theoretical and numerical studies are discussed. The most immediate relevance is the reduction by orders of magnitude in computer simulation run times for such systems.

Though many enzymes can promote chemical reactions by tuning substrate properties purely through the electrostatic environment of a docking cavity, this strategy has proven challenging to mimic in synthetic host-guest systems. Here we report a highly-charged, water soluble, metal-ligand assembly with a hydrophobic interior cavity that thermodynamically stabilizes protonated substrates and consequently catalyzes the normally acidic hydrolysis of orthoformates in basic solution, with rate accelerations of up to 890-fold. The catalysis reaction obeys Michaelis-Menten kinetics, exhibits competitive inhibition, and the substrate scope displays size selectivity consistent with the constrained binding environment of the molecular host. Synthetic chemists have long endeavored to design host molecules capable of selectively binding slow-reacting substrates and catalyzing their chemical reactions. While synthetic catalysts are often site-specific and require certain properties of the substrate to insure catalysis, enzymes are often able to modify basic properties of the bound substrate such as pK{sub a} in order to enhance reactivity. Two common motifs used by nature to activate otherwise unreactive compounds are the precise arrangement of hydrogen-bonding networks and electrostatic interactions between the substrate and adjacent residues of the protein. Precise arrangement of hydrogen bonding networks near the active sites of proteins can lead to well-tuned pK{sub a}-matching, …

The electromagnetic particle-in-cell (PIC) code VORPAL is being used to simulate the interaction of microwave radiation through an electron cloud. The results so far showgood agreement with theory for simple cases. The study has been motivated by previous experimental work on this problem at the CERN SPS [1], experiments at the PEP-II Low Energy Ring (LER) at SLAC [4], and proposed experiments at the Fermilab Main Injector (MI). With experimental observation of quantities such as amplitude, phase and spectrum of the output microwave radiation and with support from simulations for different cloud densities and applied magnetic fields, this technique can prove to be a useful probe for assessing the presence as well as the densityof electron clouds.

Handheld, backpack, and mobile sensors are elements of the Global Nuclear Detection System for the interdiction and control of illicit radiological and nuclear materials. They are used by the U.S. Department of Homeland Security (DHS) and other government agencies and organizations in various roles for border protection, law enforcement, and nonproliferation monitoring. In order to systematically document the operational performance of the common commercial off-the-shelf portable radiation detection systems, the DHS Domestic Nuclear Detection Office conducted a test and evaluation campaign conducted at the Nevada Test Site from January 18 to February 27, 2006. Named “Anole,” it was the first test of its kind in terms of technical design and test complexities. The Anole test results offer users information for selecting appropriate mission-specific portable radiation detection systems. The campaign also offered manufacturers the opportunity to submit their equipment for independent operationally relevant testing to subsequently improve their detector performance. This paper will present the design, execution, and methodologies of the DHS Anole portable radiation detection system test campaign.

Plutonium Futures--The Science 2006 provided opportunities to examine present knowledge of the chemical and physical properties of plutonium and other actinides in complex media and materials; to discuss the current and emerging science (chemistry, physics, materials science, nuclear science, and environmental effects) of plutonium and actinides relevant to enhancing global nuclear security; and to exchange ideas. This international conference also provided a forum for illustrating and enhancing capabilities and interests, and assessing issues in these areas. U.S. and international scientists, engineers, faculty, and students from universities, national laboratories, and DOE's nuclear complex were encouraged to participate and make technical contributions. The Conference ran from Sunday, July 9th through Thursday, July 13th. A popular aspect of the conference was the opening tutorial session on Sunday afternoon intended for students and scientists new to the area of plutonium research. The tutorial was well attended by novices and veterans alike, and featured such diverse topics as; plutonium metallurgy, plutonium in the environment, and international arms control and nonproliferation. Two plenary lectures began each morning and each afternoon session and highlighted the breakout sessions on coordination/organometallic chemistry, solid-state physics, environmental chemistry, materials science, separations and reprocessing, advanced fuels and waste forms, phase transformations, solution …

Flows containing steady or nearly steady strong shocks in parts of the flow field, and unsteady turbulence with shocklets on other parts of the flow field are difficult to capture accurately and efficiently employing the same numerical scheme even under the multiblock grid or adaptive grid refinement framework. On one hand, sixth-order or higher shock-capturing methods are appropriate for unsteady turbulence with shocklets. On the other hand, lower order shock-capturing methods are more effective for strong steady shocks in terms of convergence. In order to minimize the shortcomings of low order and high order shock-capturing schemes for the subject flows, a multi-block overlapping grid with different orders of accuracy on different blocks is proposed. Test cases to illustrate the performance of the new solver are included.

This paper presents the process used by the Department of Energy (DOE) Environmental Management (EM) Program to collect and prioritize DOE soil and groundwater site science and technology needs, develop and document strategic plans within the EM Engineering and Technology Roadmap, and establish specific program and project initiatives for inclusion in the EM Multi-Year Program Plan. The paper also presents brief summaries of the goals and objectives for the established soil and groundwater initiatives.

Synchronization processes in populations of locally interacting elements are in the focus of intense research in physical, biological, chemical, technological and social systems. The many efforts devoted to understand synchronization phenomena in natural systems take now advantage of the recent theory of complex networks. In this review, we report the advances in the comprehension of synchronization phenomena when oscillating elements are constrained to interact in a complex network topology. We also overview the new emergent features coming out from the interplay between the structure and the function of the underlying pattern of connections. Extensive numerical work as well as analytical approaches to the problem are presented. Finally, we review several applications of synchronization in complex networks to different disciplines: biological systems and neuroscience, engineering and computer science, and economy and social sciences.