Molecular dynamics simulations of shock waves in mixtures of noble gases

Paolo Valentini, Patrick A. Tump, Chonglin Zhang, Thomas E. Schwartzentruber

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19 Scopus citations


We study the structure of a normal shock wave in noble gas mixtures (Xe-He and Ar-He) of various compositions using molecular dynamics and direct simulation Monte Carlo. The molecular dynamics simulations are first validated against experimental data. Good agreement is found between the molecular dynamics solutions and the experimental measurements, with the exception of the parallel temperature profile in the 24.7% Ar-He mixture, despite the satisfactory agreement between the parallel velocity profiles. Secondly, a validation against direct simulation Monte Carlo solutions obtained with the accurate generalized hard sphere model is presented. As expected, the generalized hard sphere direct simulation Monte Carlo and molecular dynamics solutions are in near-perfect agreement. Finally, molecular dynamics results are compared to those obtained with the lower fidelity variable hard sphere model, which, if inappropriately parametrized, fails to describe the shock wave structure. This work exemplifies how full molecular dynamics solutions could be used to precisely discern differences between phenomenological models of various accuracy.

Original languageEnglish (US)
Pages (from-to)226-234
Number of pages9
JournalJournal of thermophysics and heat transfer
Issue number2
StatePublished - 2013

Bibliographical note

Funding Information:
The research is supported by Air Force Office of Scientific Research under Grant No. FA9550-10-1-0075. The views and conclusions contained herein are those of the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or implied, of the Air Force Office of Scientific Research or the U.S. Government.

Copyright 2020 Elsevier B.V., All rights reserved.


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