Performance and Mechanism of <scp>VOC</scp> Permeation Through <scp>PDMS</scp> Membrane: Experimental and Molecular Dynamics Simulation

ABSTRACT In this study, the permeation behaviors of six typical industrial volatile organic compounds (VOCs), including acetone, ethanol, dichloromethane (DCM), n‐hexane, tetrahydrofuran (THF), and toluene, through PDMS membrane were investigated via a combination of experimental and simulation approaches. The permeation performance of each VOC/N 2 mixture through a commercially available polydimethylsiloxane (PDMS) membrane was systematically evaluated. Results indicate that all VOCs exhibit significantly higher permeation coefficients than N 2 , and the presence of VOCs inhibits N 2 permeation, confirming the general separation applicability of PDMS membranes for different VOCs. Simulation studies reveal that N 2 permeation is primarily governed by the dissolution process, whereas VOC permeation is influenced by both dissolution and diffusion mechanisms. Additionally, competitive interactions between VOCs and N 2 during permeation lead to a notably lower solubility coefficient of N 2 in the mixed system compared to pure N 2 . The diffusion coefficient of each VOC in the PDMS membrane shows a negative correlation with molecular diameter, while the solubility coefficient demonstrates positive correlations with both adsorption energy and the Hansen solubility parameter.