Molecular Dynamics Simulations of Hugoniot Relations for Poly[methyl methacrylate]

Report No. ARL-TR-5819
Authors: Tanya L. Chantawansri; Edward F. C. Byrd; Betsy M. Rice; Jan W. Andzelm
Date/Pages: November 2011; 20 pages
Abstract: Using classical molecular dynamics and the polymer-consistent force-field with charges from the condensed-phase optimized molecular potentials for atomic simulation studies force-field, we have calculated Hugoniot curves for the polymer, poly[methyl methacrylate] (PMMA). In this study, the Hugoniot curve was calculated using the Erpenbeck method, where we studied the sensitivity of the calculation on equilibration time, system size, and chain length care. Through this study, we determined that the calculation is relatively insensitive, where short equilibration time, small system sizes, and short chain lengths can be used to obtain shock phase behavior of PMMA.
Distribution: Approved for public release
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Last Update / Reviewed: November 1, 2011