{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,5]],"date-time":"2026-04-05T08:43:40Z","timestamp":1775378620083,"version":"3.50.1"},"reference-count":66,"publisher":"Wiley","issue":"9","license":[{"start":{"date-parts":[[2026,4,3]],"date-time":"2026-04-03T00:00:00Z","timestamp":1775174400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,4,3]],"date-time":"2026-04-03T00:00:00Z","timestamp":1775174400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2026,4,5]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    The controlled release of CO\n                    <jats:sub>2<\/jats:sub>\n                    from structure I (sI) hydrates is essential for advancing carbon capture and storage (CCS) technologies. This study utilizes molecular dynamics (MD) simulations to investigate the pressure\u2010dependent (1\u201380\u2009bar) dissociation of CO\n                    <jats:sub>2<\/jats:sub>\n                    hydrates in two aqueous deep eutectic solvents (DESs) medium: tetrabutylammonium bromide\/ethylene glycol (TBAB\/EG, DES1) and methyl triphenyl phosphonium bromide\/ethylene glycol (MTPB\/EG, DES2), each in a 1:4\u2009M ratio. The results demonstrate that both pressure and DES composition critically influence hydrate stability. DES1 promotes greater CO\n                    <jats:sub>2<\/jats:sub>\n                    release by reducing the CO\n                    <jats:sub>2<\/jats:sub>\n                    density from 640\u2009kg\/m\n                    <jats:sup>3<\/jats:sup>\n                    within the sI hydrate to 206\u2009kg\/m\n                    <jats:sup>3<\/jats:sup>\n                    at the sI hydrate\u2013aqueous DES1 interface at 80\u2009bar. DES1 shows more hydrogen bonding between CO\n                    <jats:sub>2<\/jats:sub>\n                    and aqueous water, while enhancing CO\n                    <jats:sub>2<\/jats:sub>\n                    mobility, outperforming DES2. The radial distribution function (RDF) analysis shows that CO\n                    <jats:sub>2<\/jats:sub>\n                    interacts more strongly with aqueous water in the presence of DES1, with a coordination number (\n                    <jats:italic>CN<\/jats:italic>\n                    ) of approximately 27.02 at 1\u2009bar, compared to DES2, which shows a maximum\n                    <jats:italic>CN<\/jats:italic>\n                    of about 26.37 at 1\u2009bar. Higher CO\n                    <jats:sub>2<\/jats:sub>\n                    mobility in the aqueous DES1 phase from CO\n                    <jats:sub>2<\/jats:sub>\n                    hydrate is further supported by mean square displacement (MSD) compared to DES2. These findings establish a molecular\u2010level framework for understanding how DES composition modulates hydrate dissociation, offering valuable insights for the rational design of DES\u2010based media for targeted CO\n                    <jats:sub>2<\/jats:sub>\n                    sequestration.\n                  <\/jats:p>","DOI":"10.1002\/jcc.70358","type":"journal-article","created":{"date-parts":[[2026,4,3]],"date-time":"2026-04-03T07:23:17Z","timestamp":1775200997000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Modulating Carbon Dioxide Hydrate With Ammonium and Phosphonium\u2010Based Deep Eutectic Solvent: A Molecular Dynamics Study of Cage\u2010Specific Dissociation Mechanism"],"prefix":"10.1002","volume":"47","author":[{"given":"Abhilasha P.","family":"Shastri","sequence":"first","affiliation":[{"name":"Department of Chemical Engineering Institute of Chemical Technology  Jalna Maharashtra India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mazharuddin A.","family":"Quazi","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering Institute of Chemical Technology  Jalna Maharashtra India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shrikant S.","family":"Mete","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering Institute of Chemical Technology  Jalna Maharashtra India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1533-1809","authenticated-orcid":false,"given":"Debashis","family":"Kundu","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering Institute of Chemical Technology  Jalna Maharashtra India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2026,4,3]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature02135"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1039\/C0EE00203H"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.petrol.2005.10.009"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.earscirev.2003.11.002"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr050183d"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1359-4311(03)00023-1"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jwpe.2021.102058"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/es1004818"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/es902450j"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1155\/2010\/271291"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-021-88531-x"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.energyfuels.2c01815"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.energy.2024.131579"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.3c05673"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/ie900679m"},{"issue":"4","key":"e_1_2_8_17_1","first-page":"1","article-title":"Carbon Dioxide Storage in Aquifers and Gas Hydrates","volume":"11","author":"Ojuekaiye O. 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