{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,15]],"date-time":"2025-10-15T00:21:02Z","timestamp":1760487662274,"version":"build-2065373602"},"reference-count":62,"publisher":"Wiley","issue":"14","license":[{"start":{"date-parts":[[2025,5,25]],"date-time":"2025-05-25T00:00:00Z","timestamp":1748131200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2025,7,18]]},"abstract":"<jats:p>The increasing prominence of metal\u2010organic frameworks (MOFs) in gas separation technologies has sparked significant interest in their application in flue gas treatment. Nevertheless, the adsorption of acidic gases in MOFs presents significant challenges owing to their complex interactions with the framework. The adsorption interactions of acidic gases and their mixtures with [Ni(1,4\u2010pyrazine)<jats:sub>2<\/jats:sub>(AlF<jats:sub>5<\/jats:sub>)]<jats:sub><jats:italic>n<\/jats:italic><\/jats:sub> (ALFFIVE\u2010Ni\u2010Pyr) are explored while considering the flexibility of the framework. Using grand canonical Monte Carlo simulations, guest\u2013host interactions are evaluated, focusing on gas loading, whereas molecular dynamics simulations highlight the structural dynamics induced by guest molecules within the framework. Density functional theory calculations further confirm the interactions between acidic gases and the framework. A significantly higher adsorption capacity for SO<jats:sub>2<\/jats:sub> than for CO<jats:sub>2<\/jats:sub> and NO<jats:sub>2<\/jats:sub> is shown in results, particularly in gas mixtures, highlighting the adaptability of the framework and its superior performance for acidic gas separation. This study aims to contribute to advancements in gas separation processes and provide valuable insights into the optimization of MOFs for industrial applications.<\/jats:p>","DOI":"10.1002\/cphc.202500040","type":"journal-article","created":{"date-parts":[[2025,5,3]],"date-time":"2025-05-03T11:34:22Z","timestamp":1746272062000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Simulation Insights into Acid Gas Interactions within Ni\u2010Based Fluorinated Square\u2010Pillared Metal\u2010Organic Framework"],"prefix":"10.1002","volume":"26","author":[{"given":"Silda","family":"Peters","sequence":"first","affiliation":[{"name":"Department of Chemistry SRM Institute of Science and Technology  Kattankulathur 603203 Tamil Nadu India"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0165-3305","authenticated-orcid":false,"given":"Renjith S.","family":"Pillai","sequence":"additional","affiliation":[{"name":"Analytical and Spectroscopy Division ASCG\/PCM Vikram Sarabhai Space Centre Indian Space Research Organization  Thiruvananthapuram 695022 Kerala India"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3265-2455","authenticated-orcid":false,"given":"Anantharaj","family":"Sengeni","sequence":"additional","affiliation":[{"name":"Laboratory for Electrocatalysis and Energy (LEE) Department of Chemistry Indian Institute of Technology Kanpur  Kanpur 208016 Uttar Pradesh India"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1995-7286","authenticated-orcid":false,"given":"Tumpa","family":"Sadhukhan","sequence":"additional","affiliation":[{"name":"Department of Chemistry SRM Institute of Science and Technology  Kattankulathur 603203 Tamil Nadu India"}]}],"member":"311","published-online":{"date-parts":[[2025,5,25]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.enpol.2020.112128"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1186\/s42480-019-0008-6"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apenergy.2019.03.184"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.energyfuels.5b01286"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.272.5259.244"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/0301-4215(96)00055-9"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.3389\/fenrg.2020.560849"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.3155\/1047-3289.59.6.725"},{"key":"e_1_2_8_10_1","first-page":"1","volume":"2013","author":"Zhao Y.","year":"2013","journal-title":"Sci. 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