Abstract:The influence of the dinitrogen tetroxide (N2O4) content, temperature and pressure on the diffusion and adsorption behavior of N2O4 in fluoroether rubber was investigated by employing the full atomic molecular dynamics simulation and grand canonical Monte Carlo simulation. The results show that the free volume of the system increases with the N2O4 content, which enhances their diffusion coefficient. In addition, the free volume of the system becomes smaller with increasing the external pressure which reduces the diffusion coefficient. Furthermore, the high temperature increases not only the free volume but also the velocity of atoms. As a result, the diffusion coefficient of N2O4 is increased which exhibits an Arrhenius-like behavior. Moreover, the solubility coefficient of N2O4 in fluoroether rubber decreases rapidly with the increase of temperature. Therefore, the permeability coefficient of N2O4 in fluoroether rubber first increases slightly and then decreases with the increase of temperature.