Hot spot and temperature analysis of shocked hydrocarbon polymer foams using molecular dynamics simulation

JMD Lane and GS Grest and TR Mattsson, COMPUTATIONAL MATERIALS SCIENCE, 79, 873-876 (2013).

DOI: 10.1016/j.commatsci.2013.06.044

Hydrocarbon polymers, foams and nanocomposites are increasingly being subjected to extreme environments. Molecular scale modeling of these materials offers insight into failure mechanisms and complex response. Prior classical molecular dynamics (MD) simulations of the principal shock Hugoniot for two hydrocarbon polymers, polyethylene (PE) and poly (4-methyl-1-pentene) (PMP) have shown good agreement with density functional theory (DFT) calculations and experiments conducted at Sandia National Laboratories. We extended these results to include low-density polymer foams using nonequilibrium MD techniques and found good quantitative agreement with experiment. Here, we have measured the local temperature during void collapse to investigate the formation of hot spots and their relationship to polymer dissociation in foams. (c) 2013 Elsevier B.V. All rights reserved.

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