Quantum mechanical corrections to simulated shock Hugoniot temperatures

The Journal of Chemical Physics
Nir GoldmanLaurence E Fried

Abstract

We present a straightforward method for the inclusion of quantum nuclear vibrational effects in molecular dynamics calculations of shock Hugoniot temperatures. Using a Gruneisen equation of state and a quasiharmonic approximation to the vibrational energies, we derive a simple, postprocessing method for calculation of the quantum corrected Hugoniot temperatures. We have used our novel technique on ab initio simulations of shock compressed water and methane. Our results indicate significantly closer agreement with all available experimental temperature data for these two systems. Our formalism can be easily applied to a number of different shock compressed molecular liquids or solids, and has the potential to decrease the large uncertainties inherent in many experimental Hugoniot temperature measurements of these systems.

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Citations

May 4, 2013·The Journal of Physical Chemistry. a·Nir Goldman, Isaac Tamblyn
Oct 8, 2013·The Journal of Physical Chemistry. a·Tingting QiEvan J Reed
Apr 2, 2014·The Journal of Physical Chemistry. a·Nir Goldman, Sorin Bastea
Jun 28, 2013·The Journal of Chemical Physics·Mandy BethkenhagenRonald Redmer
Jan 12, 2011·Annual Review of Physical Chemistry·Dana D Dlott
Nov 18, 2015·Journal of Chemical Theory and Computation·Nir GoldmanLucas Koziol
Dec 23, 2016·Journal of Chemical Theory and Computation·Lucas KoziolNir Goldman
Mar 18, 2016·Physical Review. E·Martin FrenchRonald Redmer
Aug 11, 2020·The Journal of Chemical Physics·Rebecca K LindseySorin Bastea
Dec 16, 2020·The Journal of Chemical Physics·Cong Huy PhamNir Goldman
Aug 11, 2011·The Journal of Physical Chemistry. B·Matthew J McGrathJ Ilja Siepmann
Nov 27, 2018·Journal of Chemical Theory and Computation·Rebecca K LindseyNir Goldman

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