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Simulations of Shocked Methane Including Self-consistent Semiclassical Quantum Nuclear Effects*

Published online by Cambridge University Press:  07 November 2013

Tingting Qi  and
Evan J. Reed
Tingting Qi
Affiliation:
Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, United States
Evan J. Reed
Affiliation:
Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, United States
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Abstract

A methodology is described for atomistic simulations of shock-compressed materials that incorporates quantum nuclear effects on the fly. We introduce a modification of the multi-scale shock technique (MSST) that couples to a quantum thermal bath described by a colored noise Langevin thermostat. The new approach, which we call QB-MSST, is of comparable computational cost to MSST and self-consistently incorporates quantum heat capacities and Bose-Einstein harmonic vibrational distributions. As a first test, we study shock-compressed methane using the ReaxFF potential. The Hugoniot curves predicted from the new approach are found comparable with existing experimental data. We find that the self-consistent nature of the method results in the onset of chemistry at 40% lower pressure on the shock Hugoniot than observed with classical molecular dynamics. The temperature change associated with quantum heat capacity is determined to be the primary factor in this shift.

Keywords

simulationreactivitychemical reaction
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1582: Symposium DDD – Extreme Environments—A Route to Novel Materials , 2013 , mrss13-1582-ddd01-08
Copyright
Copyright © Materials Research Society 2013 

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Footnotes

*

Reprinted in part with permission from (Qi, T., Reed, E. J., Simulations of Shocked Methane Including Self-Consistent Semiclassical Quantum Nuclear Effects. Journal of Physical Chemistry A, 116, 10451–10459, doi:10.1021/jp308068c). Copyright (2012) American Chemical Society.

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