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In past decades, several nanoporous materials with diversity were discovered which poised a challenges that how do we find the best materials for a targeted application? we believe that the accurate molecular modelling for the behavior of these materials for targeted applications would guide to find best materials. Several computational chemistry tools (quantum mechanical (QM), molecular mechanics (MM), molecular dynamics (MD) or coarse-grained (CG) simulations, docking ...) are being used to analyze the interactions and reactions of adsorbates (in gaseous or in solution) with materials. Predictions of equilibrium adsorption and permeabilities for pure- and multi-components on porous materials are being obtained from grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The isotherms are compared with experimentally measured curves in order to improve the models. The idea is to find/optimize materials for gas separation. Density functional theory (DFT) is also being employed to analyze specific gas-substrate interactions. Page updated
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