Quasi-classical trajectory-based non-equilibrium chemical reaction models for hypersonic air flows

Abstract

Phenomenological models, such as Park's widely used two temperature model, overpredict the reaction rate coefficients at vibrationally cold conditions and underpredict it at vibrationally hot conditions. To this end, two new chemical reaction models, the nonequilibrium total temperature (NETT) and nonequiibrium piecewise interpolation models for the continuum framework are presented. The focus is on matching the reaction rate coefficients calculated using a quasiclassical trajectory based dissociation cross section database. The NETT model is an intuitive model based on physical understanding of the reaction at a molecular level. A new nonequilibrium parameter and the use of total temperature in the exponential term of the Arrhenius fit ensure the NETT model has a simple and straightforward implementation. The efficacy of the new model was investigated for several equilibrium and nonequilibrium conditions in the form of heat bath simulations. Additionally, two-dimensional hypersonic flows around a flat blunt-body were simulated by employing various chemical reaction models to validate the new models using experimental shock tube data. Park's two temperature model predicted higher dissociation rates and a higher degree of dissociation leading to lower peak vibrational temperatures compared to those predicted by the new nonequilibrium models. Overall, the present work demonstrates that the new nonequilibrium models perform better than Park's two temperature model, especially in simulations with a high degree of nonequilibrium, particularly as observed in re-entry flows. Published under license by AIP Publishing.