{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,19]],"date-time":"2026-08-19T18:18:58Z","timestamp":1787163538608,"version":"build-2736575974"},"reference-count":35,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2026,1,13]],"date-time":"2026-01-13T00:00:00Z","timestamp":1768262400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"General Project of Natural Science Basic Research Program of Shaanxi Province","award":["2023-JC-QN-0373"],"award-info":[{"award-number":["2023-JC-QN-0373"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Understanding how supercritical CO2 and water interact with mineral surfaces is essential for predicting the stability and sealing performance of geological storage formations. Yet, the combined effects of mineral surface chemistry and confined pore geometry on interfacial structure and fluid dynamics remain insufficiently resolved at the molecular scale. In this study, molecular dynamics simulations were employed to quantify how methylated SiO2, hydroxylated SiO2, and kaolinite regulate CO2\u2013H2O interfacial behavior through variations in wettability and electrostatic interactions. The results show a clear hierarchy in water affinity across the three minerals. On methylated SiO2, the water cluster remains spherical and poorly anchored, with a contact angle of ~140\u00b0, consistent with the weakest water\u2013surface Coulomb attractions (only \u2212400 to \u22121400 kJ\/mol). Hydroxylated SiO2 significantly enhances hydration, forming a cylindrical water layer with a reduced contact angle of ~61.3\u00b0 and strong surface\u2013water electrostatic binding (~\u221218,000 to \u221220,000 kJ\/mol). Kaolinite exhibits the highest hydrophilicity, where water forms a continuous bridge between the two walls and the contact angle further decreases to ~24.5\u00b0, supported by the strongest mineral\u2013water electrostatic interactions (\u221223,000 to \u221225,000 kJ\/mol). Meanwhile, CO2\u2013water attractions remain moderate (typically \u22122800 to \u22123500 kJ\/mol) but are sufficient to influence CO2 distribution within the confined domain. These findings collectively reveal that surface functionalization and mineral type govern interfacial morphology, fluid confinement, and electrostatic stabilization in the sequence methylated SiO2 &lt; hydroxylated SiO2 &lt; kaolinite. This molecular-level understanding provides mechanistic insight into how mineral wettability controls CO2 trapping, fluid segregation, and pore-scale sealing behavior in subsurface carbon-storage environments.<\/jats:p>","DOI":"10.3390\/molecules31020268","type":"journal-article","created":{"date-parts":[[2026,1,13]],"date-time":"2026-01-13T09:27:12Z","timestamp":1768296432000},"page":"268","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Molecular Simulation Study of Water\u2013Rock Interfaces During Supercritical CO2 Sequestration"],"prefix":"10.3390","volume":"31","author":[{"given":"Yuanzi","family":"Yan","sequence":"first","affiliation":[{"name":"Shaanxi Key Laboratory of Higher Education Institutions for Intelligent Prevention and Control of Coal Mine Disasters, Shaanxi Energy Institute, Xianyang 712000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yunfeng","family":"Fan","sequence":"additional","affiliation":[{"name":"Geology Research Institute, China National Logging Corporation, Xi\u2019an 710077, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peng","family":"Zhang","sequence":"additional","affiliation":[{"name":"CCTEG Xi\u2019an Research Institute (Group) Co., Ltd., Xi\u2019an 710077, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,1,13]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"3998","DOI":"10.1021\/acsomega.2c06805","article-title":"Effect of CO2\u2013Brine\u2013Rock Interactions on the Pore Structure of the Tight Sandstone during CO2 Flooding: A Case Study of Chang 7 Member of the Triassic Yanchang Formation in the Ordos Basin, China","volume":"8","author":"Wang","year":"2023","journal-title":"ACS Omega"},{"key":"ref_2","doi-asserted-by":"crossref","unstructured":"Peng, H., Yang, J., Peng, J., Pu, J., Liu, Q., Su, J., and Liu, J. 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