Large-scale molecular dynamics simulations of normal shock waves in dilute argon

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Large-scale molecular dynamics (MD) simulations using the Lennard-Jones potential are performed to study the structure of normal shock waves in dilute argon. Nonperiodic boundary conditions in the flow direction are applied by coupling the MD domain with a two-dimensional finite-volume computational fluid dynamics (CFD) solver to correctly generate the inflow and outflow particle reservoirs. Detailed comparisons are made with direct simulation Monte Carlo (DSMC) solutions using the variable-hard-sphere (VHS) collision model. By performing realistic MD simulations of full shock waves, this article presents a more sensitive evaluation of the VHS model parameters (via temperature and velocity distribution functions) than is possible using available experimental density measurements. In the high temperature range (300-8000 K), where the Chapman-Enskog theory supports the VHS model assumptions, near-perfect agreement between MD and DSMC solutions is demonstrated and inverse shock thickness predictions reproduce experimental measurements. In the low temperature range (16-300 K), theory predicts and MD simulation confirms that the VHS collision model becomes less valid.

Original languageEnglish (US)
Article number066101
JournalPhysics of Fluids
Issue number6
StatePublished - 2009

Bibliographical note

Funding Information:
The authors would like to acknowledge many helpful discussions with Professor Graham V. Candler and Professor Ellad B. Tadmor. This research was supported by the Air Force Office of Scientific Research (AFOSR) under Grant No. FA9550-04-1-0341. 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 AFOSR or the U.S. Government.


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