In order to separate industrial waste gas,the chemical industry frequently uses artificial membranes designed to provide a barrier with resistance to transport of different substances.In addition,the greenhouse effect has affected the environment seriously,leading to increased attention on carbon capture and other membrane applications such as gas separation with intent on storage.Among the various film constructs for gas purification,the mixed matrix membranes(MMMs)have been intensely researched on in the past few years.However,the interaction between fillers and polymers are complicated in such a construction,including the formation of nonselective voids,rigidified layer,and possible swelling of the polymer.The use of computational techniques in chemistry and materials science has greatly improved our understanding of underlying mechanism and detailed transport phenomena within systems of interest.In this particular case,the combined use of different levels of theory can create models that represent the mixed matrix membranes and elucidate the mass transfer of gas molecules as they pass through the membrane.
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