Modeling of chemical reactions using quasi-particle simulation (QuiPS)

Quasi-Particle Simulation (QuIPS) is a computational method for modeling rarefied gas flows. It models a population of molecules via a discrete distribution function made up of fixed-velocity quasi-particles with continuously variable weights. QuiPS can accurately resolve macroscopic chemical reaction rates using these variable weights. We present here the addition of chemistry to QuiPS by implementing the total collisional energy (TCE) model. We demonstrate our ability to accurately resolve reaction rates with low computational expense using the N2 + N2 ⇄ N + N + N2 dissociation-recombination reaction pair as an example. We further demonstrate the ability to visualize the impact of the TCE model on the complete distribution function of a population of molecules. The results can be readily generalized to other chemistry models.Quasi-Particle Simulation (QuIPS) is a computational method for modeling rarefied gas flows. It models a population of molecules via a discrete distribution function made up of fixed-velocity quasi-particles with continuously variable weights. QuiPS can accurately resolve macroscopic chemical reaction rates using these variable weights. We present here the addition of chemistry to QuiPS by implementing the total collisional energy (TCE) model. We demonstrate our ability to accurately resolve reaction rates with low computational expense using the N2 + N2 ⇄ N + N + N2 dissociation-recombination reaction pair as an example. We further demonstrate the ability to visualize the impact of the TCE model on the complete distribution function of a population of molecules. The results can be readily generalized to other chemistry models.