{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T22:13:49Z","timestamp":1792102429887,"version":"4.4.0"},"reference-count":30,"publisher":"MDPI AG","issue":"13","license":[{"start":{"date-parts":[[2026,7,4]],"date-time":"2026-07-04T00:00:00Z","timestamp":1783123200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Science Committee of the Ministry of Science and Higher Education of the Republic of Kazakhstan","award":["AP23488935"],"award-info":[{"award-number":["AP23488935"]}]},{"award":["AP23488935"],"award-info":[{"award-number":["AP23488935"]}],"id":[{"id":"https:\/\/ror.org\/05tyne317","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The efficient capture of carbon dioxide (CO2) using polymer, supported ionic liquids (ILs) remains challenging due to limited understanding of atomic-scale interaction mechanisms. Here, a polystyrene (PS) oligomer supported by an amidinium chloride-based IL is proposed as a CO2-absorbing material. Density functional theory (DFT) calculations were employed to investigate the structural, electronic, and intermolecular interaction energy characteristics of the PS oligomer, amidinium chloride ILs, CO2, and their binary and ternary complexes. Molecular electrostatic potential maps (MEPs), reduced density gradient (RDG) plots with non-covalent interaction (NCI) snapshots, quantum theory of atoms in molecules critical point (CP) analysis, and electron localization function (ELF) analysis reveal pronounced hydrogen bonding and dispersion interactions between PS and IL that modulate the electronic environment of the IL anion, which is the primary CO2 binding site. Interaction energy calculations show that the ternary PS\u2013IL\u2013CO2 complex exhibits a significantly enhanced binding energy compared to the isolated IL\u2013CO2 complex, providing quantitative evidence for the cooperative role of the PS support. The results indicate enhanced CO2 binding in the presence of PS supported by ILs, driven by cooperative electrostatic and dispersion interactions. These findings provide molecular-level insights into CO2 capture mechanisms in polymer\u2013IL hybrid systems.<\/jats:p>","DOI":"10.3390\/molecules31132360","type":"journal-article","created":{"date-parts":[[2026,7,6]],"date-time":"2026-07-06T10:43:11Z","timestamp":1783334591000},"page":"2360","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Atomistic Study of Polystyrene Supported by Amidinium-Based Ionic Liquid for CO2 Absorption"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5432-1200","authenticated-orcid":false,"given":"Irina","family":"Irgibaeva","sequence":"first","affiliation":[{"name":"Department of Chemistry, L.N. Gumilyov Eurasian National University, Astana 010000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anuar","family":"Aldongarov","sequence":"additional","affiliation":[{"name":"Department of Chemistry, L.N. Gumilyov Eurasian National University, Astana 010000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7530-3378","authenticated-orcid":false,"given":"Lyazzat","family":"Abulyaissova","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Buketov National Research University, Karaganda 100028, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abzal","family":"Taltenov","sequence":"additional","affiliation":[{"name":"Department of Chemistry, L.N. Gumilyov Eurasian National University, Astana 010000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Damen","family":"Nurgaliyeva","sequence":"additional","affiliation":[{"name":"Department of Natural Sciences, Astana International University, Astana 010000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2513-9987","authenticated-orcid":false,"given":"Mirat","family":"Karibayev","sequence":"additional","affiliation":[{"name":"National Laboratory Astana, Nazarbayev University, Astana 010000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8781-9320","authenticated-orcid":false,"given":"Saparbek","family":"Tugelbay","sequence":"additional","affiliation":[{"name":"National Laboratory Astana, Nazarbayev University, Astana 010000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6246-4431","authenticated-orcid":false,"given":"Farkhad","family":"Tarikhov","sequence":"additional","affiliation":[{"name":"National Laboratory Astana, Nazarbayev University, Astana 010000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9982-4629","authenticated-orcid":false,"given":"Yerbolat","family":"Tashenov","sequence":"additional","affiliation":[{"name":"Department of Chemistry, L.N. Gumilyov Eurasian National University, Astana 010000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2494-9248","authenticated-orcid":false,"given":"Nikolay","family":"Barashkov","sequence":"additional","affiliation":[{"name":"Micro-Tracers, Inc., 1370 Van Dyke Avenue, San Francisco, CA 94124, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,7,4]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Gao, M., Zhao, M., Yang, Q., Bao, L., Chen, L., Liu, W., and Feng, J. (2025). A review on pre-, In-Process, and Post-Synthetic strategies to break the surface area barrier in g-C3N4 for energy conversion and environmental remediation. 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