Article on first-principles analysis of electron-phonon interactions in graphene.

Article discusses genomic and coexpression analyses predicting multiple genes involved in triterpene saponin biosynthesis in Medicago truncatula.

This article discusses dynamics of electroencephalogram entropy and pitfalls of scaling detection. Herein the authors study the time evolution of diffusion entropy to elucidate the scaling of EGG time series.

Diabetes mellitus results from an absolute or relative deficiency of insulin producing pancreatic beta-cells. The adult human beta-cell's turnover rate remains unknown. We employed novel techniques to examine adult human islet beta-cell turnover and longevity in vivo. Subjects enrolled in NIH clinical trials received thymidine analogues [iododeoxyuridine (IdU) or bromodeoxyuridine (BrdU)] 8-days to 4-years prior to death. Archival autopsy samples from ten patients (aged 17-74 years) were employed to assess beta-cell turnover by scoring nuclear analog labeling within insulin staining cells. Human adult beta-cell longevity was determined by estimating the cells genomic DNA integration of atmospheric carbon-14 ({sup 14}C). DNA was purified from pancreatic islets isolated from cadaveric donors; whole islet prep DNA was obtained from a 15 year old donor, and purified beta-cell DNA was obtained from two donors (age 48 and 80 years). {sup 14}C levels were then determined using accelerator mass spectrometry (AMS). Cellular 'birth date' was determined by comparing the subject's DNA {sup 14}C content relative to a well-established {sup 14}C atmospheric prevalence curve. In the two subjects less than age 20 years, 1-2% of the beta-cell nuclei co-stained for BrdU/IdU. No beta-cell nuclei co-stained in the eight patients more than 30 years old. Consistent with …

Scattering and refraction of seismic waves can be exploited with empirical matched field processing of array observations to distinguish sources separated by much less than the classical resolution limit. To describe this effect, we use the term 'superresolution', a term widely used in the optics and signal processing literature to denote systems that break the diffraction limit. We illustrate superresolution with Pn signals recorded by the ARCES array in northern Norway, using them to identify the origins with 98.2% accuracy of 549 explosions conducted by closely-spaced mines in northwest Russia. The mines are observed at 340-410 kilometers range and are separated by as little as 3 kilometers. When viewed from ARCES many are separated by just tenths of a degree in azimuth. This classification performance results from an adaptation to transient seismic signals of techniques developed in underwater acoustics for localization of continuous sound sources. Matched field processing is a potential competitor to frequency-wavenumber and waveform correlation methods currently used for event detection, classification and location. It operates by capturing the spatial structure of wavefields incident from a particular source in a series of narrow frequency bands. In the rich seismic scattering environment, closely-spaced sources far from the observing array …

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Although they are but a small fraction of the mass ejected in core-collapse supernovae, neutrino-driven winds (NDWs) from nascent proto-neutron stars (PNSs) have the potential to contribute significantly to supernova nucleosynthesis. In previous works, the NDW has been implicated as a possible source of r-process and light p-process isotopes. In this paper we present time-dependent hydrodynamic calculations of nucleosynthesis in the NDW which include accurate weak interaction physics coupled to a full nuclear reaction network. Using two published models of PNS neutrino luminosities, we predict the contribution of the NDW to the integrated nucleosynthetic yield of the entire supernova. For the neutrino luminosity histories considered, no true r-process occurs in the most basic scenario. The wind driven from an older 1.4M{sub {circle_dot}} model for a PNS is moderately neutron-rich at late times however, and produces {sup 87}Rb, {sup 88}Sr, {sup 89}Y, and {sup 90}Zr in near solar proportions relative to oxygen. The wind from a more recently studied 1.27M{sub {circle_dot}} PNS is proton-rich throughout its entire evolution and does not contribute significantly to the abundance of any element. It thus seems very unlikely that the simplest model of the NDW can produce the r-process. At most, it contributes to the …

In many scenarios, an Adaptive Optics (AO) control system operates in the presence of temporally non-white noise. We use a Kalman filter with a state space formulation that allows suppression of this colored noise, hence improving residual error over the case where the noise is assumed to be white. We demonstrate the effectiveness of this new filter in the case of the estimated Gemini Planet Imager tip-tilt environment, where there are both common-path and non-common path vibrations. We discuss how this same framework can also be used to suppress spatial aliasing during predictive wavefront control assuming frozen flow in a low-order AO system without a spatially filtered wavefront sensor, and present experimental measurements from Altair that clearly reveal these aliased components.

Monodisperse sub-10 nm (6.5 nm) sized Rh nanocrystals with (111) and (100) surface structures were synthesized by a seedless polyol reduction in ethylene glycol, with poly(vinylpyrrolidone) as a capping ligand. When using [Rh(Ac){sub 2}]{sub 2} as the metal precursor, (111)-oriented Rh nanopolyhedra containing 76% (111)-twined hexagons (in 2D projection) were obtained; whereas, when employing RhCl{sub 3} as the metal precursor in the presence of alkylammonium bromide, such as tetramethylammonium bromide and trimethyl(tetradecyl)ammonium bromide, (100)-oriented Rh nanocubes were obtained with 85% selectivity. The {l_brace}100{r_brace} faces of the Rh nanocrystals are stabilized by chemically adsorbed Br{sup -} ions from alkylammonium bromides, which led to (100)-oriented nanocubes. Monolayer films of the (111)-oriented Rh nanopolyhedra and (100)-oriented Rh nanocubes were deposited on silicon wafers in a Langmuir-Blodgett trough to make model 2D nanoarray catalysts. These nanocatalysts were active for CO oxidation by O{sub 2}, and the turnover frequency was independent of nanoparticle shape, consistent with that previously observed for Rh(111) and Rh(100) single crystals.

Time sequence x-ray imaging was utilized to determine the response of aluminum spheres embedded in a detonating high-explosive cylinder. The size of these spheres ranged from 3/8-inch to 1/32-inch in diameter. These experiments directly observed the response of the spheres as a function of time after interaction with the detonation wave. As the spheres are entrained in the post-detonation flow field, they are accelerating and their velocity profile is complicated, but can be determined from the radiography. Using the aluminum spheres as tracers, radial velocities of order 1.6 mm/us and horizontal velocities of order 0.08 mm/us were measured at early times post detonation. In terms of response, these data show that the largest sphere deforms and fractures post detonation. The intermediate size spheres suffer negligible deformation, but appear to ablate post detonation. Post detonation, the smallest spheres either react, mechanically disintegrate, atomize as a liquid or some combination of these.

The proposed electron collider lattice exhibits low β- functions at the Interaction Point (IP) (βx∗100mm − βy∗ 20 mm) and rather large equilibrium momentum spread of the collider ring (δp/p = 0.00158). Both features make the chromatic corrections of paramount importance. Here the chromatic effects of the final focus quadruples are cor- rected both locally and globally. Local correction features symmetric sextupole families around the IP, the betatron phase advances from the IP to the sextupoles are chosen to eliminate the second order chromatic aberration. Global interleaved families of sextupoles are placed in the figure-8 arc sections, and non-interleaved families at straight sec- tion making use of the freely propagated dispersion wave from the arcs. This strategy minimizes the required sex- tupole strength and eventually leads to larger dynamic aper- ture of the collider. The resulting spherical aberrations induced by the sextupoles are mitigated by design; the straight and arc sections optics features an inverse identity transformation between sextupoles in each pair.

This summary of proceedings report focuses on an end-of-grant meeting at which grantees for Project Area 5 were convened.

Five actual Savannah River Site tank waste samples and three chemically-modified samples were tested to determine solubility limits for uranium and plutonium over a one year time period. Observed final uranium concentrations ranged from 7 mg U/L to 4.5 g U/L. Final plutonium concentrations ranged from 4 {micro}g Pu/L to 12 mg Pu/L. Actinide carbonate complexation is believed to result in the dramatic solubility increases observed for one sample over long time periods. Clarkeite, NaUO{sub 2}(O)OH {center_dot} H{sub 2}O, was found to be the dominant uranium solid phase in equilibrium with the waste supernate in most cases.

We extend Madland's parameterization of the energy release in fission to obtain the dependence of the fission Q value for major and minor actinides on the incident neutron energies in the range 0 {le} E{sub n} {le} 20 MeV. Our parameterization is based on the actinide evaluations recommended for the ENDF/B-VII.1 release. This paper describes the calculation of energydependent fission Q values based on the calculation of the prompt energy release in fission by Madland. This calculation was adopted for use in the LLNL ENDL database and then generalized to obtain the prompt fission energy release for all actinides. Here the calculation is further generalized to the total energy release in fission. There are several stages in a fission event, depending on the time scale. Neutrons and gammas may be emitted at any time during the fission event.While our discussion here is focussed on compound nucleus creation by an incident neutron, similar parameterizations could be obtained for incident gammas or spontaneous fission.

A primary goal in the design and synthesis of molecular hosts has been the selective recognition and binding of a variety of guests using non-covalent interactions. Supramolecular catalysis, which is the application of such hosts towards catalysis, has much in common with many enzymatic reactions, chiefly the use of both spatially appropriate binding pockets and precisely oriented functional groups to recognize and activate specific substrate molecules. Although there are now many examples which demonstrate how selective encapsulation in a host cavity can enhance the reactivity of a bound guest, all have failed to reach the degree of increased reactivity typical of enzymes. We now report the catalysis of the Nazarov cyclization by a self-assembled coordination cage, a carbon-carbon bond-forming reaction which proceeds under mild, aqueous conditions. The acceleration in this system is over a million-fold, and represents the first example of supramolecular catalysis that achieves the level of rate enhancement comparable to that observed in several enzymes. We explain the unprecedented degree of rate increase as due to the combination of (a) preorganization of the encapsulated substrate molecule, (b) stabilization of the transition state of the cyclization by constrictive binding, and (c) increase in the basicity of the complexed alcohol …

Today's largest systems have over 100,000 cores, with million-core systems expected over the next few years. This growing scale makes debugging the applications that run on them a daunting challenge. Few debugging tools perform well at this scale and most provide an overload of information about the entire job. Developers need tools that quickly direct them to the root cause of the problem. This paper presents AutomaDeD, a tool that identifies which tasks of a large-scale application first manifest a bug at a specific code region at a specific point during program execution. AutomaDeD creates a statistical model of the application's control-flow and timing behavior that organizes tasks into groups and identifies deviations from normal execution, thus significantly reducing debugging effort. In addition to a case study in which AutomaDeD locates a bug that occurred during development of MVAPICH, we evaluate AutomaDeD on a range of bugs injected into the NAS parallel benchmarks. Our results demonstrate that detects the time period when a bug first manifested itself with 90% accuracy for stalls and hangs and 70% accuracy for interference faults. It identifies the subset of processes first affected by the fault with 80% accuracy and 70% accuracy, respectively and the …

Reductions are commonly used in parallel programs to produce a global result from partial results computed in parallel. Currently, OpenMP only supports reductions for primitive data types and a limited set of base language operators. This is a significant limitation for those applications that employ user-defined data types (e. g., objects). Implementing manual reduction algorithms makes software development more complex and error-prone. Additionally, an OpenMP runtime system cannot optimize a manual reduction algorithm in ways typically applied to reductions on primitive types. In this paper, we propose new mechanisms to allow the use of most pre-existing binary functions on user-defined data types as User-Defined Reduction (UDR) operators. Our measurements show that our UDR prototype implementation provides consistently good performance across a range of thread counts without increasing general runtime overheads.

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For a given symmetric positive definite matrix A {element_of} R{sup N x N}, we develop a fast and backward stable algorithm to approximate A by a symmetric positive-definite semi-separable matrix, accurate to a constant multiple of any prescribed tolerance. In addition, this algorithm preserves the product, AZ, for a given matrix Z {element_of} R{sup N x d}, where d << N. Our algorithm guarantees the positive-definiteness of the semi-separable matrix by embedding an approximation strategy inside a Cholesky factorization procedure to ensure that the Schur complements during the Cholesky factorization all remain positive definite after approximation. It uses a robust direction-preserving approximation scheme to ensure the preservation of AZ. We present numerical experiments and discuss potential implications of our work.

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Elucidation of geodynamic, geochemical, and shock induced processes is often limited by challenges to accurately determine molecular fluid equations of state (EOS). High pressure liquid state reactions of carbon species underlie physiochemical mechanisms such as differentiation of planetary interiors, deep carbon sequestration, propellant deflagration, and shock chemistry. Here we introduce a versatile photoacoustic technique developed to measure accurate and precise speeds of sound (SoS) of high pressure molecular fluids and fluid mixtures. SoS of an intermediate boron oxide, HBO{sub 2} are measured up to 0.5 GPa along the 277 C isotherm. A polarized Exponential-6 interatomic potential form, parameterized using our SoS data, enables EOS determinations and corresponding semi-empirical evaluations of > 2000 C thermodynamic states including energy release from bororganic formulations. Our thermochemical model propitiously predicts boronated hydrocarbon shock Hugoniot results.

One dimensional simulations of various initial average density aluminum foams (modeled as slabs of solid metal separated by low density regions) heated by volumetric energy deposition are conducted with a Lagrangian hydrodynamics code using a van der Waals equation of state (EOS). The resulting behavior is studied to facilitate the design of future warm dense matter (WDM) experiments at LBNL. In the simulations the energy deposition ranges from 10 to 30 kJ/g and from 0.075 to 4.0 ns total pulse length, resulting in temperatures from approximately 1 to 4 eV. We study peak pressures and temperatures in the foams, expansion velocity, and the phase evolution. Five relevant time scales in the problem are identified. Additionally, we present a method for characterizing the level of inhomogeneity in a foam target as it is heated and the time it takes for a foam to homogenize.

Reconstructing boundaries along material interfaces from volume fractions is a difficult problem, especially because the under-resolved nature of the input data allows for many correct interpretations. Worse, algorithms widely accepted as appropriate for simulation are inappropriate for visualization. In this paper, we describe a new algorithm that is specifically intended for reconstructing material interfaces for visualization and analysis requirements. The algorithm performs well with respect to memory footprint and execution time, has desirable properties in various accuracy metrics, and also produces smooth surfaces with few artifacts, even when faced with more than two materials per cell.

The Probabilistic Shock Threshold Criterion (PSTC) Project at LLNL develops phenomenological criteria for estimating safety or performance margin on high explosive (HE) initiation in the shock initiation regime, creating tools for safety assessment and design of initiation systems and HE trains in general. Until recently, there has been little foundation for probabilistic assessment of HE initiation scenarios. This work attempts to use probabilistic information that is available from both historic and ongoing tests to develop a basis for such assessment. Current PSTC approaches start with the functional form of the James Initiation Criterion as a backbone, and generalize to include varying areas of initiation and provide a probabilistic response based on test data for 1.8 g/cc (Ultrafine) 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and LX-17 (92.5% TATB, 7.5% Kel-F 800 binder). Application of the PSTC methodology is presented investigating the safety and performance of a flying plate detonator and the margin of an Ultrafine TATB booster initiating LX-17.