Molecular Dynamics Modeling of Impact-Induced Shock Waves in Hydrocarbons

Details Molecular Dynamics Modeling of Impact-Induced Shock Waves in Hydrocarbons Molecular Dynamics Modeling of Impact-Induced Shock Waves in Hydrocarbons

Jul 2002

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2002aipc..620.1406e&link_type=abstract

Shock Compression of Condensed Matter - 2001: 12th APS Topical Conference. AIP Conference Proceedings, Volume 620, pp. 1406-140

Physics

Condensed Matter

Shock Wave Initiated Reactions, High-Pressure Chemistry, High-Pressure And Shock Wave Effects In Solids And Liquids

Scientific paper

We use nonequilibrium molecular dynamics (MD) simulations to study the behavior of hydrocarbons under shock compression and spallation processes in shock and rarefaction waves generated by the high-velocity impact of a flyer plate into a target material. The interatomic forces were introduced using a recently modified reactive empirical bond order (REBO) potential with intermolecular interactions, termed the adaptive intermolecular REBO potential (AIREBO). This potential allows us to simulate as many as ten thousand molecules on a single processor, providing a relatively large cross-section at the shock front in hydrocarbon solids. We performed plane-wave impact experiments with different flyer velocities and observed the chemical dissociation of methane and acetylene molecules in the shock layer, followed by polymerization into carbon chains for certain flyer velocities. The hydrocarbon oligomers survive into the rarefaction region, indicating that stable molecular products have been formed. These results may be significant for the understanding of shock-induced chemical reactions resulting from meteorite impact in planetary atmospheres and methane ice surfaces.

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