Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
112 (2000), S. 9695-9698
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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. © 2000 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.481605
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