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Title: Molecular dynamics simulations of shocked benzene

Abstract

The behavior of benzene at high temperatures and pressures is studied using nonequilibrium molecular dynamics. The interatomic forces were generated using linear-scaling tight-binding electronic structure theory on systems containing 128 and 576 molecules. The shock Hugoniot, calculated directly from the simulations without predetermining the equation of state, is compared with experiment. Piston velocities of 4 km/s or greater result in a pressure-induced polymerization. This transition is consistent with the bend in the experimental measurements of shock versus piston velocity. (c) 2000 American Institute of Physics.

Authors:
 [1];  [2];  [3];  [3]
  1. Corning Incorporated, Corning, New York 14831 (United States)
  2. (United States)
  3. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
Publication Date:
OSTI Identifier:
20216529
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 112; Journal Issue: 22; Other Information: PBD: 8 Jun 2000; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING; BENZENE; TEMPERATURE RANGE 0400-1000 K; HIGH PRESSURE; POLYMERIZATION; SHOCK WAVES; ELECTRONIC STRUCTURE; PLANETARY ATMOSPHERES; MOLECULAR DYNAMICS METHOD; THEORETICAL DATA

Citation Formats

Bickham, S. R., Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, Kress, J. D., and Collins, L. A. Molecular dynamics simulations of shocked benzene. United States: N. p., 2000. Web. doi:10.1063/1.481605.
Bickham, S. R., Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, Kress, J. D., & Collins, L. A. Molecular dynamics simulations of shocked benzene. United States. doi:10.1063/1.481605.
Bickham, S. R., Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, Kress, J. D., and Collins, L. A. Thu . "Molecular dynamics simulations of shocked benzene". United States. doi:10.1063/1.481605.
@article{osti_20216529,
title = {Molecular dynamics simulations of shocked benzene},
author = {Bickham, S. R. and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 and Kress, J. D. and Collins, L. A.},
abstractNote = {The behavior of benzene at high temperatures and pressures is studied using nonequilibrium molecular dynamics. The interatomic forces were generated using linear-scaling tight-binding electronic structure theory on systems containing 128 and 576 molecules. The shock Hugoniot, calculated directly from the simulations without predetermining the equation of state, is compared with experiment. Piston velocities of 4 km/s or greater result in a pressure-induced polymerization. This transition is consistent with the bend in the experimental measurements of shock versus piston velocity. (c) 2000 American Institute of Physics.},
doi = {10.1063/1.481605},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 22,
volume = 112,
place = {United States},
year = {2000},
month = {6}
}