{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,29]],"date-time":"2026-07-29T21:58:33Z","timestamp":1785362313019,"version":"3.55.0"},"reference-count":81,"publisher":"Wiley","issue":"14","license":[{"start":{"date-parts":[[2026,7,15]],"date-time":"2026-07-15T00:00:00Z","timestamp":1784073600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,7,15]],"date-time":"2026-07-15T00:00:00Z","timestamp":1784073600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2026,7,29]]},"abstract":"<jats:p>\n                    Polysulfone (PSF)\u2010ionic liquids (ILs) composites exhibit great potential for the development of advanced ultrafiltration membranes. Therefore, understanding the molecular\u2010level interactions between PSF and IL is critical. In this work, the structure and intermolecular properties of PSF with two cations, 1\u2010butyl\u20103\u2010methylimidazolium ([BMIM]\n                    <jats:sup>+<\/jats:sup>\n                    ) and 1\u2010ethyl\u20103\u2010methylimidazolium ([EMIM]\n                    <jats:sup>+<\/jats:sup>\n                    ) with a combination of six anions ([NO\n                    <jats:sub>3<\/jats:sub>\n                    ]\n                    <jats:sup>\u2212<\/jats:sup>\n                    , [FRM]\n                    <jats:sup>\u2212<\/jats:sup>\n                    , [ACT]\n                    <jats:sup>\u2212<\/jats:sup>\n                    , [BF\n                    <jats:sub>4<\/jats:sub>\n                    ]\n                    <jats:sup>\u2212<\/jats:sup>\n                    , [TFS]\n                    <jats:sup>\u2212<\/jats:sup>\n                    , and [BEZ]\n                    <jats:sup>\u2212<\/jats:sup>\n                    are studied using molecular dynamics simulations. The conformational structures of the PSF chains are analyzed using the radius of gyration (\n                    <jats:italic>R<\/jats:italic>\n                    <jats:sub>g<\/jats:sub>\n                    ), which increases with increasing anion size. Radial distribution functions present strong PSF\u2013ion interactions for [EMIM]\n                    <jats:sup>+<\/jats:sup>\n                    . Spatial distribution functions reveal the anion clustering around the PSF monomers for small anions compared to large anions. Reduced density gradient presents a combination of both van der Waals and steric repulsions for both large and small anions. Excess molar volume () and solvent\u2010accessible surface area capture the structural properties of the polymer and its favorable interactions with the ILs as anion size increases. The self\u2010diffusion coefficients of ILs show minimal effect in the presence of PSF other than [BF\n                    <jats:sub>4<\/jats:sub>\n                    ]\n                    <jats:sup>\u2212<\/jats:sup>\n                    . Overall, the results provide a systematic framework of how anion\u2010cation combinations regulate the polymer structure and interactions in the environment.\n                  <\/jats:p>","DOI":"10.1002\/cphc.70488","type":"journal-article","created":{"date-parts":[[2026,7,16]],"date-time":"2026-07-16T01:36:53Z","timestamp":1784165813000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Effects of Imidazolium\u2010Based Ionic Liquids on Molecular Structural Transitions of Polysulfone Using Molecular Dynamics Simulations"],"prefix":"10.1002","volume":"27","author":[{"given":"Chaitanya Dharmendrakumar","family":"Gandhi","sequence":"first","affiliation":[{"name":"Department of Chemical Engineering Indian Institute of Technology Jodhpur  Jodhpur 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