{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T20:45:00Z","timestamp":1791924300144,"version":"4.3.4"},"reference-count":48,"publisher":"American Chemical Society (ACS)","issue":"40","license":[{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,13]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Chemically enhanced oil recovery (c-EOR) relies heavily on surfactant-induced reduction of oil\u2013water interfacial tension; however, the molecular-level role of deep eutectic solvent (DES) chemistry in surfactant-assisted interfacial stabilization remains poorly understood. In this work, atomistic molecular dynamics simulations were employed to investigate the interfacial behavior of choline chloride-based deep eutectic solvents (DESs) in combination with the anionic surfactant sodium dodecylbenzenesulfonate (SDBS) at the oil\u2013water interface. Two DES systems, choline chloride\u2013ethylene glycol (ChCl\/EG) and choline chloride\u2013cresol (ChCl\/cresol), were examined over a concentration range of 10\u201330 wt %. Density distribution, hydrogen-bonding, radial distribution function, and RDF-derived excess entropy analyses reveal that the surfactant remains stably adsorbed at the interface, while DES molecules predominantly occupy the aqueous phase and progressively enrich the interfacial region with increasing concentration. Both DES systems significantly reduce interfacial tension, with the IFT decreasing from approximately 12.4 mN\/m in the DES-free system to 8.47 mN\/m for ChCl\/EG and 7.23 mN\/m for ChCl\/cresol at 30 wt % DES concentration. The ChCl\/EG system exhibits a gradual reduction in interfacial tension driven by cooperative hydrogen-bond-mediated restructuring of the aqueous phase and relatively uniform intermolecular ordering. In contrast, the ChCl\/cresol system produces stronger interfacial effects at higher concentrations due to the greater interfacial affinity and localized accumulation of cresol molecules near the oil\u2013water boundary. Hydrogen-bonding and excess entropy analyses further demonstrate that the EG-based DES promotes relatively diffuse and cooperative aqueous structuring, whereas the cresol-based DES induces more localized and concentration-dependent intermolecular organization near the interface. These findings demonstrate that DES chemistry plays a critical role in governing intermolecular organization, hydration structure, and interfacial stabilization in surfactant-assisted c-EOR systems. The molecular-level insights obtained in this study provide useful guidelines for the rational design of DES\u2013surfactant formulations for EOR applications.<\/jats:p>","DOI":"10.1021\/acsomega.6c06556","type":"journal-article","created":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T09:01:34Z","timestamp":1790845294000},"page":"61419-61433","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Simulations Investigation of Deep Eutectic\nSolvent Induced Structural and Interfacial Behavior in Surfactant-Enhanced\nOil Recovery Systems"],"prefix":"10.1021","volume":"11","author":[{"given":"Subodh","family":"Sinha","sequence":"first","affiliation":[{"name":"Indian Institute of Technology Kharagpur , , , ,","place":["Kharagpur, West Bengal, India, 721302"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0345-1547","authenticated-orcid":true,"given":"Abhishek Kumar","family":"Gupta","sequence":"additional","affiliation":[{"name":"Indian Institute of Technology Kharagpur , , , ,","place":["Kharagpur, West Bengal, India, 721302"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,1]]},"reference":[{"key":"2026101315065432800_cit1","unstructured":"International Energy Agency.\n          . 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Nano Lett."},{"key":"2026101315065432800_cit7","volume-title":"Enhanced Oil Recovery","author":"Green","year":"1998"},{"key":"2026101315065432800_cit8","volume-title":"Enhanced Oil Recovery","author":"Lake","year":"2014","edition":"2"},{"key":"2026101315065432800_cit9","doi-asserted-by":"crossref","DOI":"10.2118\/9781613994948","volume-title":"Enhanced Oil Recovery\nProcesses","author":"Green","year":"2018","edition":"2"},{"issue":"3","key":"2026101315065432800_cit10","doi-asserted-by":"publisher","first-page":"472","DOI":"10.1080\/01932691.2024.2416450","article-title":"Emulsification and interfacial characteristics\nof different surfactants enhances heavy oil recovery: experimental\nevaluation and molecular dynamics simulation study","volume":"47","author":"Pu","year":"2026","journal-title":"J. Dispersion Sci. 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Colloid Interface Sci."},{"key":"2026101315065432800_cit13","doi-asserted-by":"publisher","first-page":"50","DOI":"10.1016\/j.molstruc.2013.07.049","article-title":"Effect of surfactant headgroups on\nthe oil\/water interface: An interfacial tension measurement and simulation\nstudy","volume":"1052","author":"Xu","year":"2013","journal-title":"J. Mol. Struct."},{"key":"2026101315065432800_cit14","volume-title":"Modern Chemical Enhanced\nOil Recovery","author":"Sheng","year":"2015"},{"key":"2026101315065432800_cit15","doi-asserted-by":"publisher","first-page":"963","DOI":"10.1016\/j.energy.2014.09.005","article-title":"Review\nof asp eor (alkaline surfactant polymer enhanced oil recovery) technology\nin the petroleum industry: Prospects and challenges","volume":"77","author":"Olajire","year":"2014","journal-title":"Energy"},{"key":"2026101315065432800_cit16","doi-asserted-by":"publisher","first-page":"128641","DOI":"10.1016\/j.molliq.2025.128641","article-title":"Elucidating\nrecovery and mechanism\nof deep eutectic solvents for heavy crude oil via experimental and\ncomputational analysis","volume":"437","author":"Abdurrahman","year":"2025","journal-title":"J. Mol. 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B:Chem."},{"issue":"15","key":"2026101315065432800_cit42","doi-asserted-by":"publisher","first-page":"3628","DOI":"10.3390\/ma18153628","article-title":"Mechanistic\ninsights into m-cresol adsorption on functional resins: Surface chemistry\nand adsorption behavior","volume":"18","author":"Wang","year":"2025","journal-title":"Materials"},{"issue":"21","key":"2026101315065432800_cit43","doi-asserted-by":"publisher","first-page":"7108","DOI":"10.1039\/c2cs35178a","article-title":"Deep eutectic\nsolvents: syntheses, properties and applications","volume":"41","author":"Zhang","year":"2012","journal-title":"Chem. Soc. Rev."},{"issue":"45","key":"2026101315065432800_cit44","doi-asserted-by":"publisher","first-page":"12983","DOI":"10.1021\/jp204278k","article-title":"Analysis of hydrogen-bond interaction\npotentials from the electron density: Integration of noncovalent interaction\nregions","volume":"115","author":"Contreras-Garci\u0301a","year":"2011","journal-title":"J. Phys. Chem. 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