Investigation of CO۲ solubility in PEBA/ ionic liquid modifiedalumina mixed matrix membranes using molecular simulation

In this study, PEBA (polyether block amid) mixed matrix membranes containing different percentages ofalumina and ionic liquid modified alumina particles were simulated. MD (molecular dynamic) and GCMC(grand canonical monte carlo) were used to study these membranes' structural and separation properties.The structural properties, including FFV (fractional free volume), density, and solubility coefficients, wereinvestigated. The results showed that the addition of alumina particles to the PEBA field led to an increase indensity and a decrease in polymer FFV. The addition of alumina particles led to a decrease in CO۲ solubilitydue to the agglomeration of these particles. By modifying the particles with ionic liquid, their agglomerationwas prevented and the solubility of CO۲ increased significantly, so that the solubility of CO۲ in themembrane containing ۳۳ wt% of the modified alumina particles compared to the pure membrane and themembrane containing unmodified particles increased by ۲۴۳۲ and ۳۵۵۲, respectively

Keywords:

Mixed matrix membrane , Molecular simulation , CO۲ , PEBA.