Actions for Quantum Mechanical Corrections to Simulated Shock Hugoniot Temperatures [electronic resource].

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Quantum Mechanical Corrections to Simulated Shock Hugoniot Temperatures [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 2009.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
PDF-file: 23 pages; size: 0.3 Mbytes
Additional Creators
Lawrence Berkeley National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
The authors present a straightforward method for the inclusion of quantum nuclear vibrational effects in molecular dynamics calculations of shock Hugoniot temperatures. Using a grueneisen equation of state and a quasi-harmonic approximation to the vibrational energies, they derive a simple, post-processing method for calculation of the quantum corrected Hugoniot temperatures. They have used our novel technique on ab initio simulations of both shock compressed water and methane. Our results indicate significantly closer agreement with all available experimental temperature data for these two systems. Our formalism and technique can be easily applied to a number of different shock compressed molecular liquids or covalent solids, and has the potential to decrease the large uncertainties inherent in many experimental Hugoniot temperature measurements of these systems.
Report Numbers
E 1.99:llnl-jrnl-414885
llnl-jrnl-414885
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Note
Published through SciTech Connect.
07/17/2009.
"llnl-jrnl-414885"
Journal of Chemical Physics, vol. 131, N/A, November 25, 2009, pp. 204103 131 ISSN 0021-9606; JCPSA6 FT
Goldman, N; Reed, E; Fried, L E.
Funding Information
W-7405-ENG-48
View MARC record | catkey: 13805198