Multiscale Computational Analysis and Modeling of Thermochemical Nonequilibrium Flow

Thermochemical nonequilibrium widely exists in supersonic combustion, cold plasma and hypersonic flight. The effect can influence heat transfer, surface ablation and aerodynamic loads. One distinct feature of it is the coupling between internal energy excitation and chemical reactions, particularly the vibration-dissociation coupling. The widely used models are empirical and calibrated based on limited experimental data. Advances in theories and computational power have made the first-principle calculation of thermal nonequilibrium reaction rates by methods like quasi-classical trajectory (QCT) almost a routine today. However, the approach is limited by the uncertainties and availability of potential energy surfaces. To the best of our knowledge, there is no study of thermal nonequilibrium transport properties with this approach. Most importantly, non-trivial effort is required to process the QCT data and implement it in flow simulation methods. In this context, the first part of this work establishes the approach to compute transport properties by the QCT method and studies the influence of thermal nonequilibrium on transport properties for N₂-O molecules. The preponderance of the work is the second part, a comprehensive study of the development of a new thermal nonequilibrium reaction model based on reasonable assumptions and approximations. The new model is as convenient as empirical models. By validating against recent QCT data and experimental results, we found the new model can predict nonequilibrium characteristics of dissociation reactions with nearly the same accuracy as QCT calculations do. In general, the results show the potential of the new model to be used as the standard dissociation model for the simulation of thermochemical nonequilibrium flows.