{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,25]],"date-time":"2026-09-25T12:03:21Z","timestamp":1790337801334,"version":"4.1.0"},"reference-count":73,"publisher":"Wiley","issue":"18","license":[{"start":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T00:00:00Z","timestamp":1789948800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"},{"start":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T00:00:00Z","timestamp":1789948800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/100010661","name":"Horizon 2020 Framework Programme","doi-asserted-by":"publisher","award":["H2020\u2010MSCA\u2010RISE\u20102019\u2010WORLD\u2010GA\u2010873005"],"award-info":[{"award-number":["H2020\u2010MSCA\u2010RISE\u20102019\u2010WORLD\u2010GA\u2010873005"]}],"id":[{"id":"10.13039\/100010661","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2026,9,28]]},"abstract":"<jats:p>\n                    This research delves into the physicochemical properties and CO\n                    <jats:sub>2<\/jats:sub>\n                    capture ability of a hydrophobic natural deep eutectic solvent (HNADES) consisting of piperitone (PIP) and linoleic acid in a 1:1 molar ratio. Through a multiscale computational approach involving COSMO\u2010RS calculations, quantum chemistry methods, and molecular dynamics simulations, we demonstrate that the considered system, via the development of strong hydrogen bonding interactions, both homo\u2010 and hetero\u2010associations, and in parallel with nonpolar domains through van der Waals interactions, creates a suitable situation for CO\n                    <jats:sub>2<\/jats:sub>\n                    capture. The nonpolar domains provide space available for accommodating CO\n                    <jats:sub>2<\/jats:sub>\n                    molecules without interfering with the fluid's hydrogen bonding Gnetwork. Molecular dynamics simulations show that CO\n                    <jats:sub>2<\/jats:sub>\n                    molecules are adsorbed following a two\u2010step mechanism: first, adsorption at the gas\u2013liquid interface, and second, subsequent migration into the bulk liquid. Upon exposure to a simulated flue gas, the HNADES is significantly selective toward CO\n                    <jats:sub>2<\/jats:sub>\n                    , which permeates the fluid, with N\n                    <jats:sub>2<\/jats:sub>\n                    and O\n                    <jats:sub>2<\/jats:sub>\n                    molecules remaining predominantly, in the gas phase. The desorption of the adsorbed CO\n                    <jats:sub>2<\/jats:sub>\n                    is possible after a heating process, thus enabling sorption\u2013desorption cycles for practical use. This sorbent has advantages of being eco\u2010friendly, having zero vapor pressure, and low water solubility, which makes it an optimal candidate for being involved in sustainable carbon capture technologies.\n                  <\/jats:p>","DOI":"10.1002\/cphc.70569","type":"journal-article","created":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T01:31:53Z","timestamp":1790040713000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Hydrophobic Natural Deep Eutectic Solvents for Sustainable CO\n                    <sub>2<\/sub>\n                    Capture: Molecular Insights From Multiscale Modeling"],"prefix":"10.1002","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9339-4330","authenticated-orcid":false,"given":"Nuria","family":"Aguilar","sequence":"first","affiliation":[{"name":"Department of Chemistry University of Burgos  Burgos Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2571-2971","authenticated-orcid":false,"given":"Sara","family":"Rozas","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Burgos  Burgos Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6890-8088","authenticated-orcid":false,"given":"Pedro A.","family":"Marcos","sequence":"additional","affiliation":[{"name":"Department of Physics University of Burgos  Burgos Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alfredo","family":"Bol","sequence":"additional","affiliation":[{"name":"Department of Physics University of Burgos  Burgos Spain"},{"name":"International Research Centre in Critical Raw Materials\u2010ICCRAM University of Burgos  Burgos Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9996-2426","authenticated-orcid":false,"given":"Santiago","family":"Aparicio","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Burgos  Burgos Spain"},{"name":"International Research Centre in Critical Raw Materials\u2010ICCRAM University of Burgos  Burgos Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,9,21]]},"reference":[{"key":"e_1_2_9_2_1","unstructured":"Global Monitoring Laboratory \u201cTrends in Atmospheric Carbon Dioxide (CO2) \u201d accessed March 2025 https:\/\/gml.noaa.gov\/ccgg\/trends\/monthly.html."},{"key":"e_1_2_9_3_1","first-page":"1","volume-title":"Climate Change 2023: Synthesis Report. 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