TY - JOUR
T1 - Direct molecular simulation of nonequilibrium dilute gases
AU - Schwartzentruber, Thomas E.
AU - Grover, Maninder S.
AU - Valentini, Paolo
N1 - Publisher Copyright:
Copyright © 2017 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.
PY - 2018
Y1 - 2018
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85051722303&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85051722303&partnerID=8YFLogxK
U2 - 10.2514/1.T5188
DO - 10.2514/1.T5188
M3 - Article
AN - SCOPUS:85051722303
SN - 0887-8722
VL - 32
SP - 892
EP - 903
JO - Journal of thermophysics and heat transfer
JF - Journal of thermophysics and heat transfer
IS - 4
ER -