Direct molecular simulation of nonequilibrium dilute gases

Thomas E. Schwartzentruber, Maninder S. Grover, Paolo Valentini

Research output: Contribution to journalArticlepeer-review

38 Scopus citations

Abstract

This paper summarizes research performed over the past decade on the direct molecular simulation of dilute gas flows. Similar to the molecular dynamics method, a potential energy surface is the sole model input to a direct molecular simulation calculation. However, instead of simulating the motion of all atoms in the system deterministically, the direct molecular simulation method uses stochastic techniques and assumptions, adopted from the well-established direct simulation Monte Carlo method, which are accurate for dilute gases. Using the same potential energy surface as input, the direct molecular simulation method is verified to exactly reproduce pure molecular dynamics results for shock-wave flows. The direct molecular simulation method is then used to investigate nonequilibrium flows such as strong shock waves and dissociating nitrogen systems involving rotation–vibration coupling and coupling between internal energy and dissociation. Direct molecular simulation algorithms are detailed, and a number of new results relevant to hypersonic flows are presented along with a summary of other recent results in the literature.

Original languageEnglish (US)
Pages (from-to)892-903
Number of pages12
JournalJournal of thermophysics and heat transfer
Volume32
Issue number4
DOIs
StatePublished - 2018

Bibliographical note

Funding Information:
The research is supported by the U.S. Air Force Office of Scientific Research (AFOSR) under grant FA9550-16-1-0161. 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.

Publisher Copyright:
Copyright © 2017 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.

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