Construction of Collision Model of Diatomic Molecules. Improvement of Energy Transfer Model and Its Verification.

Abstract

In our 3rd report, we introduced a Lennard-Jones (LJ) potential parameter based on the potential obtained by ab initio calculation and collision cross section from the Wang-Chang, Uhlenbeck and Taxman's theory and molecular dynamics (MD) simulation. In the present study, we have improved the dynamic molecular collision (DMC) model to callculate the property of MD simulation better than the previous model. To confirm its validity we calculated the equilibrium state, the transport coefficient (viscosity coefficient and heat conductivity) at various temperatures and the normal shock wave by the direct simulation Monte Carlo (DSMC) method using the DMC model and compared the results with other theoretical and experimental results. Consequently, we found that the diatomic rarefied gas flows could be simulated very well using our model. These results were compared with those obtained by the Larsen Borgnakke model. It was found that this model was more efficient than the previous model.