Monte Carlo modeling of nitric oxide formation based on quasi-classical trajectory calculations

Iain D. Boyd, Deepak Bose, Graham V. Candler

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

3 Scopus citations

Abstract

A new chemistry model is developed for the direct simulation Monte Carlo method (DSMC). This model explicitly includes separate biasing of the reaction cross-section to the translational, rotational, and vibrational energies of each collision. The multiple parameter model is calibrated using detailed information on the formation of nitric oxide based on quasi-classical trajectory calculations. Product energies are assigned by the widely used Borgnakke-Larsen approach. The performance of the new model is evaluated in terms of reaction cross-sections, energy distributions of reacting molecules, energy distributions of nitric oxide molecules formed in the reaction, and overall reaction rate coefficient. In all cases, the new chemistry model gives favorable agreement with the trajectory calculations. The excellent agreement obtained for product energy distributions indicates that the simple Borgnakke-Larsen energy partitioning scheme is a valid approach for this reaction. The new Monte Carlo chemistry model is applied to a hypersonic, low-density, reacting flow of air. By comparison with a previous chemistry model, the new model predicts significantly higher concentrations of nitric oxide. It is also found that nitric oxide molecules are formed in highly nonequilibrium states. Both of these findings are supported by experimental observations.

Original languageEnglish (US)
Title of host publication31st Thermophysics Conference
PublisherAmerican Institute of Aeronautics and Astronautics Inc, AIAA
StatePublished - Jan 1 1996
Event31st Thermophysics Conference, 1996 - New Orleans, United States
Duration: Jun 17 1996Jun 20 1996

Other

Other31st Thermophysics Conference, 1996
CountryUnited States
CityNew Orleans
Period6/17/966/20/96

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    Boyd, I. D., Bose, D., & Candler, G. V. (1996). Monte Carlo modeling of nitric oxide formation based on quasi-classical trajectory calculations. In 31st Thermophysics Conference [AIIA-96-1845] American Institute of Aeronautics and Astronautics Inc, AIAA.