Volatile organic compounds (VOCs) are important sources of atmospheric pollutants on account of their high recycling value. The membrane of dense silicone rubber polydimethylsiloxane (PDMS) has wide-ranging prospects for the separation and recovery of VOCs. In this study, PDMS membrane body models were established in BIOVIA Materials Studio (MS) to simulate VOCs with C3/N2 gases, and to study the structure of PDMS membranes and the dissolution and diffusion process of gas in the membranes. The free volume fraction (FFV), cohesive energy density (CED), radial distribution function (RDF), diffusion coefficient and solubility coefficient of C3H8, C3H6 and N2 in PDMS membranes were calculated, and the permeability coefficients were calculated according to these values. At the same time, the effects of temperature and mixed gas on the dissolution and diffusion of C3/N2 in PDMS membranes were investigated. The results show that the mass transfer process of C3 in PDMS membranes is mainly controlled by the dissolution process, while that of N2 is mainly controlled by the diffusion process. In a C3/N2 mixed gas system, there is a synergistic relationship between gases in the diffusion process, while there is competitive adsorption in the dissolution process. With an increase in temperature, the diffusion coefficients of the three gases in PDMS gradually increase, the solubility coefficients gradually decrease, and the overall permeability selectivity coefficients of the gases gradually decrease. Therefore, low-temperature conditions are more conducive to the separation of C3/N2 in PDMS membranes. The simulation results of the permeability selectivity coefficients of pure C3 and N2 in PDMS are similar to the experimental results, and the relationship between the micro- and macro-transport properties of PDMS membranes can be better understood through molecular simulation.

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