Molecular dynamics simulation of the decomposition mechanism of C4F7N/CO2 mixed gas

Abstract

In this paper, the Reax FF-MD of C4F7N/CO2 mixed gas reaction is carried out based on the Molecular Dynamics Theory. The decomposition process of C4F7N/CO2 mixed gas at high temperature is simulated. The decomposition mechanism of C4F7N/CO2 mixed gas is studied theoretically. The results show that the decomposition process of C4F7N can be divided into two process: The decomposition process of C4F7N molecules into free radicals such as C, F, CN, CF, CF2, CF3 at high temperature, and the recombination between carbon atoms and free radicals with the temperature decrease. At the same time, the effect of reaction temperature on the decomposition process of C4F7N is studied by controlling the system temperature. The change of total energy during the decomposition of C4F7N is analyzed.