Abstract
Chemical vapor deposition (CVD) process composes a complex system, where chemical reaction and heat and mass transfer interact with each other. And these macro-scale phenomena are deeply related to the micro-scale mechanics. Hence multi-scale analysis is required to understand these complicated phenomena. First, the new pair potential model of SiH_4 molecule was constructed using ab initio molecular orbital calculations. Next, many binary collisions between SiH_4 molecules are simulated by classical trajectory calculations with various initial conditions. Through the statistical analysis, the total collision cross section model and the probabilistic scattering model for polyatomic molecules are constructed. At last these models are introduced into the DSMC simulation and the thermofluid structure in the Jet-CVD reactor is calculated.
