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The results obtained a significant increase in the isosteric heat of adsorption at low uptake in the case of dimethyl sulfoxide, which is about 17.9 and 26.8\u00a0kJ\/mol higher than the values corresponding to methanol and water adsorption. These findings indicated that from a thermodynamic point of view, these pillared graphene oxide frameworks could be used in the separation of dimethyl sulfoxide\u2013water liquid mixtures. Systematic grand canonical Monte Carlo simulations were then subsequently performed for dimethyl sulfoxide\u2013water mixtures, with a low dimethyl sulfoxide concentration. The calculated values of the separation selectivity indicate that these materials could have potential applications in the separation of these mixed liquid solvents. Molecular dynamics simulations performed for a representative adsorbed mixture have revealed a substantial slowing down of the dynamics under confinement, particularly in the case of the hydrogen bonds formed between water and dimethyl sulfoxide.<\/jats:p>","DOI":"10.1063\/5.0203165","type":"journal-article","created":{"date-parts":[[2024,5,8]],"date-time":"2024-05-08T10:15:37Z","timestamp":1715163337000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Pillared graphene oxide frameworks for the adsorption and separation of polar protic and aprotic liquid solvents: The cases of pure water, methanol, dimethyl sulfoxide, and dimethyl sulfoxide\u2013water mixtures"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2908-9155","authenticated-orcid":false,"given":"Ioannis","family":"Skarmoutsos","sequence":"first","affiliation":[{"name":"Laboratory of Physical Chemistry, Department of Chemistry, University of Ioannina 1 , 45110 Ioannina, Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5069-8334","authenticated-orcid":false,"given":"Emmanuel N.","family":"Koukaras","sequence":"additional","affiliation":[{"name":"Laboratory of Quantum and Computational Chemistry, Department of Chemistry, Aristotle University of Thessaloniki 2 , 54124 Thessaloniki, Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1974-5198","authenticated-orcid":false,"given":"Emmanuel","family":"Klontzas","sequence":"additional","affiliation":[{"name":"Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation 3 , Vas. 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