Molecular dynamics simulation of shock-induced chemistry in acetylene

Elert, Mark L.; Swanson, David R.; White, C. T.
April 2000
AIP Conference Proceedings;2000, Vol. 505 Issue 1, p283
Academic Journal
Many experimental studies have demonstrated the existence of shock- induced chemical reactions in organic materials. Some of this work was motivated by the possible cosmochemical significance of shock- induced synthesis resulting from meteor bombardment of planetary atmospheres. In most cases, fundamental reaction mechanisms and kinetics, and threshold conditions for reaction initiation, remain poorly understood. Using a recently developed reactive empirical bond order (REBO) potential for hydrocarbons, we have carried out molecular dynamics simulations of shocked condensed-phase acetylene to investigate the resulting shock-induced chemistry at an atomistic level.


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