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Although it is often difficult to quantify the role of the solvent, it becomes particularly challenging when a zeolite is used as the catalyst. This difficulty arises from the complex nature of the liquid\/zeolite interface and the different solvation environments around catalytically active sites. Here, we use ab\u00a0initio molecular dynamics simulations to probe the local solvation structure and dynamics of methanol and water over MWW zeolite nanosheets with varying Br\u00f8nsted acidity. We find that the zeolite framework and the number and location of the acid sites in the zeolite influence the structure and dynamics of the solvent. In particular, methanol is more likely to be in the vicinity of the aluminum (Al3+) at the T4 site than at T1 due to easy accessibility. The methanol oxygen binds strongly to the Al at the T4 site, weakening the Al\u2013O for the bridging acid site, which results in the formation of the silanol group, significantly reducing the acidity of the site. The behavior of methanol is in direct contrast to that of water, where protons can easily propagate from the zeolite to the solvent molecules regardless of the acid site location. Our work provides molecular-level insights into how solvent interacts with zeolite surfaces, leading to an improved understanding of the catalytic site in the MWW zeolite nanosheet.<\/jats:p>","DOI":"10.1063\/5.0211705","type":"journal-article","created":{"date-parts":[[2024,6,10]],"date-time":"2024-06-10T10:50:33Z","timestamp":1718016633000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":3,"title":["Solvent structure and dynamics over Br\u00f8nsted acid MWW zeolite nanosheets"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4702-9113","authenticated-orcid":false,"given":"Woodrow N.","family":"Wilson","sequence":"first","affiliation":[{"name":"Dave C. Swalm School of Chemical Engineering and Center for Advanced Vehicular Systems, Mississippi State University , Mississippi State, Mississippi 39762, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0005-4224-9765","authenticated-orcid":false,"given":"Justin","family":"Whittington","sequence":"additional","affiliation":[{"name":"Dave C. Swalm School of Chemical Engineering and Center for Advanced Vehicular Systems, Mississippi State University , Mississippi State, Mississippi 39762, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0058-9623","authenticated-orcid":false,"given":"Neeraj","family":"Rai","sequence":"additional","affiliation":[{"name":"Dave C. Swalm School of Chemical Engineering and Center for Advanced Vehicular Systems, Mississippi State University , Mississippi State, Mississippi 39762, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2024,6,10]]},"reference":[{"key":"2024061010502464900_c1","doi-asserted-by":"publisher","first-page":"2190","DOI":"10.1021\/acs.jcim.9b00089","article-title":"Free energies of catalytic species adsorbed to Pt(111) surfaces under liquid solvent calculated using classical and quantum approaches","volume":"59","year":"2019","journal-title":"J.\u00a0Chem. Inf. 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L.\n            Janda\n          , \u201cEffects of zeolite structure and Si\/Al ratio on adsorption thermodynamics and intrinsic kinetics of monomolecular cracking and dehydrogenation of alkanes over Br\u00f8nsted acid sites,\u201d Ph.D. thesis, UC Berkeley, 2015."},{"key":"2024061010502464900_c15","doi-asserted-by":"publisher","first-page":"14489","DOI":"10.1021\/acscatal.1c03641","article-title":"Propane dehydrogenation and cracking over Zn\/H-MFI prepared by solid-state ion exchange of ZnCl2","volume":"11","year":"2021","journal-title":"ACS Catal."},{"key":"2024061010502464900_c16","doi-asserted-by":"publisher","first-page":"28836","DOI":"10.1021\/acs.jpcc.5b07457","article-title":"Hexane cracking on ZSM-5 and faujasite zeolites: A QM\/MM\/QCT study","volume":"119","year":"2015","journal-title":"J.\u00a0Phys. Chem. 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