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Classical nonreactive force fields lack the accuracy to model this interface correctly, predicting contact angles that range from complete wetting to artificial hydrophobicity depending entirely on arbitrary interaction parameters or incompatible optimization objectives. To bridge this computational-experimental gap, we developed a ReaxFF reactive force field for the Au-water interface, combining established bulk parameter sets with solid\u2013liquid interactions trained strictly against van der Waals-corrected DFT data. A benchmark of nine nonreactive pairwise potentials revealed that nearly all predict complete droplet spreading, rendering macroscopic contact angles insufficient for model validation. By contrast, our ReaxFF\/ACKS2 model, which corrects the spurious water-to-Au charge transfer produced by the default EEM and QEq charge equilibration schemes, resolved finite contact angles of 14.0\u00b0 for Au(111), 18.1\u00b0 for Au(001), and 24.1\u00b0 for Au(110). Complementing these simulations, goniometry on freshly cleaned polycrystalline Au yielded contact angles near 30\u00b0 that gradually increased to 75\u00b0 over time in ambient air. By accounting for airborne contamination, the reactive model and the experimental data are brought into quantitative consistency, bracketing the intrinsic wettability of Au from the clean-surface and contaminated-surface sides.<\/jats:p>","DOI":"10.1021\/acs.jpcc.6c04449","type":"journal-article","created":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T18:02:59Z","timestamp":1790618579000},"page":"14007-14021","source":"Crossref","is-referenced-by-count":0,"title":["Unraveling the\nWettability of Gold Surfaces: A Reactive\nMolecular Dynamics and Experimental Approach"],"prefix":"10.1021","volume":"130","author":[{"given":"Emdadul Haque","family":"Chowdhury","sequence":"first","affiliation":[{"name":"The Pennsylvania State University , , , ,","place":["University Park, Pennsylvania, United States, 16802"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-9241-9432","authenticated-orcid":true,"given":"Md Shahed Hossain","family":"Sohan","sequence":"additional","affiliation":[{"name":"The Pennsylvania State University , , , ,","place":["University Park, Pennsylvania, United States, 16802"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0005-3668-0540","authenticated-orcid":true,"given":"Evan","family":"Buckwalter","sequence":"additional","affiliation":[{"name":"The Pennsylvania State University , , , ,","place":["University Park, Pennsylvania, United States, 16802"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8575-7269","authenticated-orcid":true,"given":"Seong H.","family":"Kim","sequence":"additional","affiliation":[{"name":"The Pennsylvania State University , , , ,","place":["University Park, Pennsylvania, United States, 16802"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3478-4945","authenticated-orcid":true,"given":"Adri C.T.","family":"van Duin","sequence":"additional","affiliation":[{"name":"The Pennsylvania State University , , , ,","place":["University Park, Pennsylvania, United States, 16802"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2573-4134","authenticated-orcid":true,"given":"Bladimir","family":"Ramos-Alvarado","sequence":"additional","affiliation":[{"name":"The Pennsylvania State University , , , ,","place":["University Park, Pennsylvania, United States, 16802"]},{"name":"The Pennsylvania State University , , , ,","place":["University Park, Pennsylvania, United States, 16802"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,28]]},"reference":[{"issue":"7","key":"2026100809085881200_cit1","doi-asserted-by":"publisher","first-page":"2412","DOI":"10.1021\/j100853a023","article-title":"Wettability\nof Gold","volume":"72","author":"Erb","year":"1968","journal-title":"J. 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