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This computation was previously inaccessible using the traditional three-phase direct coexistence technique. To achieve this, we employ a novel solubility-based method, which allows us to accurately evaluate the coexistence line. Our results exhibit excellent agreement with experimental data and, for the first time, accurately reproduce the hydrate\u2013liquid\u2013vapor equilibrium line of the CO2\u2013water phase diagram. Finally, we have determined the upper quadruple point (Q2), where the four phases, namely hydrate, liquid water, liquid CO2, and vapor, coexist. Our pioneering result for the Q2 value shows remarkable agreement with experimental observations, validating the accuracy of our findings and representing a significant milestone in the field of gas hydrate research.<\/jats:p>","DOI":"10.1063\/5.0307295","type":"journal-article","created":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T13:02:59Z","timestamp":1766408579000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":4,"title":["Unveiling the CO2 hydrate phase diagram from computer simulation: Locating the hydrate\u2013liquid\u2013vapor coexistence and its upper quadruple point"],"prefix":"10.1063","volume":"163","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8371-5287","authenticated-orcid":false,"given":"Jes\u00fas","family":"Algaba","sequence":"first","affiliation":[{"name":"Laboratorio de Simulaci\u00f3n Molecular y Qu\u00edmica Computacional, CIQSO-Centro de Investigaci\u00f3n en Qu\u00edmica Sostenible and Departamento de Ciencias Integradas, Universidad de Huelva 1 , 21006 Huelva,","place":["Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6218-3880","authenticated-orcid":false,"given":"Samuel","family":"Blazquez","sequence":"additional","affiliation":[{"name":"Dpto. 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