Construction of collision model of diatomic molecules (3rd report, improvement of collision model)

Abstract

At 1st and 2nd reports, the Danamic Molecular Collision (DMC) model of diatomic molecules which is based on the molecular dynamics is constructed. The equilibrium state, transport coefficient at certain temperature, and the density profile of normal shock wave can be calculated well by this model. However, it becomes clear that this model can not calculate the property of the distribution of energy of the MD simulation, the temperature dependency of transport coefficient and the distance between density and rotational temperature profile of normal shock wave. For this reason, the DMC model is improved to calculate these values accurately in this report. First, we introduce the new-potential parameter obtained from the potential which is based on the ab-initio calculation. Second, the collision cross section which is based on kinetic theory is introduced to calculate the temperature dependence of transport coefficient well.