Shock compression of dense polymer and foam systems using molecular dynamics and DFT
J. M. D. Lane, G. S. Grest, A. P. Thompson, K. R. Cochrane, M. P. Desjarlais, and T. R. Mattsson
In M. Elert et. al., editor, AIP Conference Proceedings, Shock Compression of Condensed Matter 2011, 1426, 1401 (2011).
Organic polymers and nanocomposites are increasingly being subjected to extreme environments. Molecular-scale modeling of these materials offers insight into failure mechanisms and response. In previously published work, we used classical molecular dynamics (MD) and density functional theory (DFT) MD simulations to determine the principal shock Hugoniot for two hydrocarbon polymers, polyethylene (PE) and poly(4-methyl-1-pentene) (PMP). DFT was in excellent agreement with experiment, and one of four classical MD potentials, ReaxFF, was found to be suitable for studies up to 50 GPa. Here, we extend these results to include low-density polymer foams using NEMD techniques. We find good quantitative agreement with both experiment and hydrocode simulations. Further, we have measured local temperatures to investigate the formation of hot spots and polymer dissociation near foam voids.
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