State-to-state and direct molecular simulation study of energy transfer and dissociation of nitrogen mixtures

Robyn L. Macdonald, Erik Torres, Thomas E. Schwartzentruber, Marco Panesi

Research output: Chapter in Book/Report/Conference proceedingConference contribution


This work presents a comparison of the non-equilibrium dissociation and energy transfer processes predicted using the state-to-state (StS) and direct molecular simulation (DMS) methods. The StS method is a deterministic method, which relies on pre-computed kinetic data used in the master equation for each rovibrational energy state. The DMS method is a stochastic interpretation of molecular dynamics, directly tracking the changes in energy of particles due to collisions. Using both methods we study a simple zero-dimensional heat bath in which initially cold nitrogen molecules are instantaneously heated to between 5 000 K and 20 000 K. To isolate the effect of the N2-N collision processes, we ignore any reactions due to collisions between two molecules. We find that both methods are in excellent agreement in the temperature range studied, with both macroscopic (composition and average internal energies) and microscopic (distribution of internal energy states) properties matching throughout the energy transfer and dissociation processes.

Original languageEnglish (US)
Title of host publicationAIAA Scitech 2020 Forum
PublisherAmerican Institute of Aeronautics and Astronautics Inc, AIAA
ISBN (Print)9781624105951
StatePublished - 2020
EventAIAA Scitech Forum, 2020 - Orlando, United States
Duration: Jan 6 2020Jan 10 2020

Publication series

NameAIAA Scitech 2020 Forum
Volume1 PartF


ConferenceAIAA Scitech Forum, 2020
Country/TerritoryUnited States

ASJC Scopus subject areas

  • Aerospace Engineering


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