{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Nemati Vesali Azar A"],"funding":["European Research Council"],"pagination":["36"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC5835272"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["6"],"pubmed_abstract":["Efficient separation of acetylene (C2H2) from CO2 and CH4 is important to meet the requirement of high-purity acetylene in various industrial applications. Metal organic frameworks (MOFs) are great candidates for adsorption-based C2H2/CO2 and C2H2/CH4 separations due to their unique properties such as wide range of pore sizes and tunable chemistries. Experimental studies on the limited number of MOFs revealed that MOFs offer remarkable C2H2/CO2 and C2H2/CH4 selectivities based on single-component adsorption data. We performed the first large-scale molecular simulation study to investigate separation performances of 174 different MOF structures for C2H2/CO2 and C2H2/CH4 mixtures. Using the results of molecular simulations, several adsorbent performance evaluation metrics, such as selectivit"],"journal":["Frontiers in chemistry"],"pubmed_title":["Computational Screening of MOFs for Acetylene Separation."],"pmcid":["PMC5835272"],"funding_grant_id":["756489","756489-COSMOS"],"pubmed_authors":["Keskin S","Nemati Vesali Azar A"],"additional_accession":[]},"is_claimable":false,"name":"Computational Screening of MOFs for Acetylene Separation.","description":"Efficient separation of acetylene (C2H2) from CO2 and CH4 is important to meet the requirement of high-purity acetylene in various industrial applications. Metal organic frameworks (MOFs) are great candidates for adsorption-based C2H2/CO2 and C2H2/CH4 separations due to their unique properties such as wide range of pore sizes and tunable chemistries. Experimental studies on the limited number of MOFs revealed that MOFs offer remarkable C2H2/CO2 and C2H2/CH4 selectivities based on single-component adsorption data. We performed the first large-scale molecular simulation study to investigate separation performances of 174 different MOF structures for C2H2/CO2 and C2H2/CH4 mixtures. Using the results of molecular simulations, several adsorbent performance evaluation metrics, such as selectivit","dates":{"release":"2018-01-01T00:00:00Z","publication":"2018","modification":"2025-04-19T02:26:19.915Z","creation":"2019-03-26T23:17:51Z"},"accession":"S-EPMC5835272","cross_references":{"pubmed":["29536004"],"doi":["10.3389/fchem.2018.00036"]}}