| Autor: |
Singh, Narendra, Schwartzentruber, Thomas |
| Rok vydání: |
2020 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| Popis: |
A recombination reaction model for high-temperature chemical kinetics is derived from ab initio simulations data. A kinetic recombination rate model is derived using a recently developed ab initio state-specific dissociation model and the principle of microscopic reversibility. When atoms recombine, the kinetic rate model shows that product molecules have high favoring for high vibrational energy states. A continuum recombination rate model is then derived analytically from the kinetic recombination rate model. Similarly, the expression for the average vibrational energy of recombining molecules is also derived analytically. Finally, a simple model for non-Boltzmann vibrational energy distribution functions is derived. The distribution model includes both depletion of energy states due to dissociation and re-population of states due to recombination where a Boltzmann distribution is recovered in chemical equilibrium. Isothermal relaxation simulations using the continuum dissociation and recombination model are performed and the results are compared with the state-of-the-art model. |
| Databáze: |
arXiv |
| Externí odkaz: |
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