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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4

Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis

A new intermetallic compound, the first to be structurally identified in the Cu–Bi binary system, is reported herein. This compound is accessed by high-pressure reaction of the elements. Its detailed characterization, physical property measurements, and ab initio calculations are described. The commensurate crystal structure of Cu 11 Bi 7 is a unique variation of the NiAs structure type. Temperature-dependent electrical resistivity and heat capacity measurements reveal a bulk superconducting transition at T c =1.36 K. Density functional theory calculations further demonstrate that Cu 11 Bi 7 can be stabilized (relative to decomposition into the elements) at high pressure and temperature. These results highlight the ability of high-pressure syntheses to allow for inroads into heretofore-undiscovered intermetallic systems for which no thermodynamically stable binaries are known.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Event detection and sub-state discovery from biomolecular simulations using higher-order statistics: Application to enzyme adenylate kinase

Biomolecular simulations at millisecond and longer time-scales can provide vital insights into functional mechanisms. Because post-simulation analyses of such large trajectory datasets can be a limiting factor in obtaining biological insights, there is an emerging need to identify key dynamical events and relating these events to the biological function online, that is, as simulations are progressing. Recently, we have introduced a novel computational technique, quasi-anharmonic analysis (QAA) (Ramanathan et al., PLoS One 2011;6:e15827), for partitioning the conformational landscape into a hierarchy of functionally relevant sub-states. The unique capabilities of QAA are enabled by exploiting anharmonicity in the form of fourth-order statistics for characterizing atomic fluctuations. In this article, we extend QAA for analyzing long time-scale simulations online. In particular, we present HOST4MD—a higher-order statistical toolbox for molecular dynamics simulations, which (1) identifies key dynamical events as simulations are in progress, (2) explores potential sub-states, and (3) identifies conformational transitions that enable the protein to access those sub-states. We demonstrate HOST4MD on microsecond timescale simulations of the enzyme adenylate kinase in its apo state. HOST4MD identifies several conformational events in these simulations, revealing how the intrinsic coupling between the three subdomains (LID, CORE, and NMP) changes during the simulations. Further, it also identifies an inherent asymmetry in the opening/closing of the two binding sites. We anticipate that HOST4MD will provide a powerful and extensible framework for detecting biophysically relevant conformational coordinates from long time-scale simulations.

Ramanathan, Arvind↗

A non-destructive internal nuclear forensic investigation at Argonne: discovery of a Pu planchet from 1948

A plutonium alpha standard dating from 1948 was discovered at Argonne National Laboratory and characterized using a number of non-destructive analytical techniques. The principle radioactive isotope was found to be 239 Pu and unique ring structures were found across the surface of the deposition area. Due to chronological constraints on possible sources and its high isotopic purity, the plutonium in the sample was likely produced by the Oak Ridge National Lab X-10 Reactor. As a result, it is proposed that the rings are resultant through a combination of polishing and electrodeposition, though the hypothesis fails to address a few key features of the ring structures.

239Pu↗