Direct molecular simulation of internal energy relaxation and dissociation in oxygen

Volume: 31, Issue: 7
Published: Jul 1, 2019
Abstract
A variant of the direct simulation Monte Carlo (DSMC) method, referred to as direct molecular simulation (DMS), is used to study oxygen dissociation from first principles. The sole model input to the DMS calculations consists of 12 potential energy surfaces that govern O2 + O2 and O + O2 collisions, including all spin-spatial degenerate configurations, in the ground electronic state. DMS calculations are representative of the gas evolution...
Paper Details
Title
Direct molecular simulation of internal energy relaxation and dissociation in oxygen
Published Date
Jul 1, 2019
Volume
31
Issue
7
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