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- W3025291602 abstract "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 result..." @default.
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- W3025291602 date "2001-06-01" @default.
- W3025291602 modified "2023-09-23" @default.
- W3025291602 title "Molecular dynamics modeling of impact-induced shock waves in hydrocarbons" @default.
- W3025291602 hasPublicationYear "2001" @default.
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