1,739 research outputs found
Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF
The decomposition mechanism of hot liquid nitromethane at various compressions was studied using reactive force field (ReaxFF) molecular dynamics simulations. A competition between two different initial thermal decomposition schemes is observed, depending on compression. At low densities, unimolecular C–N bond cleavage is the dominant route, producing CH_3 and NO_2 fragments. As density and pressure rise approaching the Chapman–Jouget detonation conditions (~30% compression, >2500 K) the dominant mechanism switches to the formation of the CH_(3)NO fragment via H-transfer and/or N–O bond rupture. The change in the decomposition mechanism of hot liquid NM leads to a different kinetic and energetic behavior, as well as products distribution. The calculated density dependence of the enthalpy change correlates with the change in initial decomposition reaction mechanism. It can be used as a convenient and useful global parameter for the detection of reaction dynamics. Atomic averaged local diffusion coefficients are shown to be sensitive to the reactions dynamics, and can be used to distinguish between time periods where chemical reactions occur and diffusion-dominated, nonreactive time periods
Histone H2AX Is Phosphorylated at Sites of Retroviral DNA Integration but Is Dispensable for Postintegration Repair
The histone variant H2AX is rapidly phosphorylated (denoted {gamma}H2AX) in large chromatin domains (foci) flanking double strand DNA (dsDNA) breaks that are produced by ionizing radiation or genotoxic agents and during V(D)J recombination. H2AX-deficient cells and mice demonstrate increased sensitivity to dsDNA break damage, indicating an active role for {gamma}H2AX in DNA repair; however, {gamma}H2AX formation is not required for V(D)J recombination. The latter finding has suggested a greater dependence on {gamma}H2AX for anchoring free broken ends versus ends that are held together during programmed breakage-joining reactions. Retroviral DNA integration produces a unique intermediate in which a dsDNA break in host DNA is held together by the intervening viral DNA, and such a reaction provides a useful model to distinguish {gamma}H2AX functions. We found that integration promotes transient formation of {gamma}H2AX at retroviral integration sites as detected by both immunocytological and chromatin immunoprecipitation methods. These results provide the first direct evidence for the association of newly integrated viral DNA with a protein species that is an established marker for the onset of a DNA damage response. We also show that H2AX is not required for repair of the retroviral integration intermediate as determined by stable transduction. These observations provide independent support for an anchoring model for the function of {gamma}H2AX in chromatin repair
Radiation risk predictions for Space Station Freedom orbits
Risk assessment calculations are presented for the preliminary proposed solar minimum and solar maximum orbits for Space Station Freedom (SSF). Integral linear energy transfer (LET) fluence spectra are calculated for the trapped proton and GCR environments. Organ dose calculations are discussed using the computerized anatomical man model. The cellular track model of Katz is applied to calculate cell survival, transformation, and mutation rates for various aluminum shields. Comparisons between relative biological effectiveness (RBE) and quality factor (QF) values for SSF orbits are made
BOSS-LDG: A Novel Computational Framework that Brings Together Blue Waters, Open Science Grid, Shifter and the LIGO Data Grid to Accelerate Gravitational Wave Discovery
We present a novel computational framework that connects Blue Waters, the
NSF-supported, leadership-class supercomputer operated by NCSA, to the Laser
Interferometer Gravitational-Wave Observatory (LIGO) Data Grid via Open Science
Grid technology. To enable this computational infrastructure, we configured,
for the first time, a LIGO Data Grid Tier-1 Center that can submit
heterogeneous LIGO workflows using Open Science Grid facilities. In order to
enable a seamless connection between the LIGO Data Grid and Blue Waters via
Open Science Grid, we utilize Shifter to containerize LIGO's workflow software.
This work represents the first time Open Science Grid, Shifter, and Blue Waters
are unified to tackle a scientific problem and, in particular, it is the first
time a framework of this nature is used in the context of large scale
gravitational wave data analysis. This new framework has been used in the last
several weeks of LIGO's second discovery campaign to run the most
computationally demanding gravitational wave search workflows on Blue Waters,
and accelerate discovery in the emergent field of gravitational wave
astrophysics. We discuss the implications of this novel framework for a wider
ecosystem of Higher Performance Computing users.Comment: 10 pages, 10 figures. Accepted as a Full Research Paper to the 13th
IEEE International Conference on eScienc
Sub-micrometer epitaxial Josephson junctions for quantum circuits
We present a fabrication scheme and testing results for epitaxial
sub-micrometer Josephson junctions. The junctions are made using a
high-temperature (1170 K) "via process" yielding junctions as small as 0.8 mu m
in diameter by use of optical lithography. Sapphire (Al2O3) tunnel-barriers are
grown on an epitaxial Re/Ti multilayer base-electrode. We have fabricated
devices with both Re and Al top electrodes. While room-temperature (295 K)
resistance versus area data are favorable for both types of top electrodes, the
low-temperature (50 mK) data show that junctions with the Al top electrode have
a much higher subgap resistance. The microwave loss properties of the junctions
have been measured by use of superconducting Josephson junction qubits. The
results show that high subgap resistance correlates to improved qubit
performance
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