Molecular simulations reveal gas transport mechanisms in polyamide membranes
Qian J, Wang R, Wu H, Wang F, Elimelech M. Molecular simulations reveal gas transport mechanisms in polyamide membranes. Journal Of Membrane Science 2025, 731: 124056. DOI: 10.1016/j.memsci.2025.124056.Peer-Reviewed Original ResearchGas separation processesPA membraneGas separationM-phenylenediamineMembrane-based gas separationsTrimesoyl chlorideSingle gas permeationMolecular dynamics simulationsMolecular sieving effectNon-equilibrium molecular dynamics simulationsSeparation processPolymerization of m-phenylenediamineMembrane pore structureAromatic polyamidesNanoporous materialsSmall gasesInterfacial polymerization of m-phenylenediamineMolecular simulationsPolymeric membranesDynamics simulationsInterfacial polymerizationGas permeationPA filmSieving effectPore size distribution
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