Molecular Models for Reacting Flows: Should Variable Collision Diameters for Internal States be Used in DSMC Simulations.

摘要

The formulation of expressions for transport properties in nonequilibrium flows has been an active research field for many years. One powerful feature of particle simulation methods such as direct simulation Monte Carlo (DSMC) is that they do not require transport properties as input parameters. Rather, given a sufficiently realistic model of the intermolecular potential and energy transfer, transport properties emerge naturally as a statistical consequence of many collisions along with boundary conditions. Thus, a physically realistic yet computationally tractable model for molecular collisions is of primary importance for DSMC methods.