{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T12:49:15Z","timestamp":1791809355707,"version":"4.3.4"},"reference-count":49,"publisher":"American Chemical Society (ACS)","issue":"19","license":[{"start":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T00:00:00Z","timestamp":1790035200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T00:00:00Z","timestamp":1790035200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T00:00:00Z","timestamp":1790035200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"name":"Natural Science Foundation of Shanghai","award":["23ZR1417100"],"award-info":[{"award-number":["23ZR1417100"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,12]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Enantioselective liquid\u2013liquid extraction (ELLE) based on cyclodextrin host\u2013guest recognition is a promising green strategy for chiral resolution. However, its industrial application is often hindered by restricted chiral recognition efficiency and ill-defined interfacial mass transfer mechanisms. In this work, a multiscale approach\u2500integrating macro-equilibrium experiments, molecular dynamics simulations, and quantum chemical calculations\u2500was employed to decode the interfacial molecular interactions and their decisive roles in the ELLE of ibuprofen. The interface was regulated and reconstructed through the introduction of surfactants. The anionic surfactant SDS shortened extraction equilibrium time by approximately 30%, while the facial amphiphilic NaDC extended equilibration but improved the enantiomeric excess. MD simulations revealed that the addition of SDS and NaDC increased the interfacial thickness from 0.41 nm by 1.23 and 1.51 times, respectively. Via umbrella sampling, the chiral migration process exhibited characteristic free-energy changes of approximately \u221211.48 kJ\u00b7mol\u20131 and +35.58 kJ\u00b7mol\u20131 when transferring from the organic and aqueous phases to the interface, respectively. Furthermore, quantum chemical analysis quantified the interaction energy differences, demonstrating that steric hindrance and hydrogen-bonding intensity variations drove the observed changes in equilibrium parameters. These findings establish a conceptual microscopic model for interface-mediated chiral partitioning, providing a robust theoretical framework for optimizing separation efficiency and process intensification in ELLE systems.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c01740","type":"journal-article","created":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T13:02:37Z","timestamp":1790082157000},"page":"12682-12693","source":"Crossref","is-referenced-by-count":0,"title":["Surfactant-Mediated\nEnantioselective Extraction: Interfacial\nBehavior Investigation from a Microscopic Perspective"],"prefix":"10.1021","volume":"66","author":[{"given":"Yunna","family":"Xue","sequence":"first","affiliation":[{"name":"East China University of Science and Technology , , ,","place":["Shanghai, China, 200237"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4736-3672","authenticated-orcid":true,"given":"Xinggui","family":"Zhou","sequence":"additional","affiliation":[{"name":"East China University of Science and Technology , , ,","place":["Shanghai, China, 200237"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7477-7977","authenticated-orcid":true,"given":"Xiangyang","family":"Zhang","sequence":"additional","affiliation":[{"name":"East China University of Science and Technology , , ,","place":["Shanghai, China, 200237"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,22]]},"reference":[{"issue":"16","key":"2026101208080921000_cit1a","doi-asserted-by":"publisher","first-page":"13235","DOI":"10.1021\/acs.chemrev.1c00846","article-title":"Recognition in the domain of molecular\nchirality: from noncovalent interactions to separation of enantiomers","volume":"122","author":"Peluso","year":"2022","journal-title":"Chem. 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