论文标题
高温反应流的一致的动力学重置模型
Consistent Kinetic-Continuum Recombination Model for High Temperature Reacting Flows
论文作者
论文摘要
高温化学动力学的重组反应模型源自从头算模拟的数据。动力学重组速率模型是使用最近开发的基因特异性解离模型和微观可逆性原理得出的。当原子重组时，动力学速率模型表明，产品分子对高振动能状态有很高的青睐。然后，从动力学重组率模型分析得出连续性重组模型。同样，重新组合分子的平均振动能的表达也可以分析得出。最后，得出了非玻璃体振动能量分布函数的简单模型。分布模型包括由于解离而导致的能量状态的耗竭和由于重组而导致的状态重组，在化学平衡中恢复了玻尔兹曼的分布。使用连续分离和重组模型进行等温松弛模拟，并将结果与最新模型进行比较。
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.
