期刊
JOURNAL OF CHEMICAL PHYSICS
卷 112, 期 22, 页码 9695-9698出版社
AMER INST PHYSICS
DOI: 10.1063/1.481605
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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. [S0021-9606(00)02320-5].
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