{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T04:31:53Z","timestamp":1790829113032,"version":"4.1.0"},"reference-count":81,"publisher":"AIP Publishing","issue":"16","funder":[{"DOI":"10.13039\/501100004837","name":"Ministerio de Ciencia e Innovaci\u00f3n","doi-asserted-by":"publisher","award":["PID2022-136919NB-C32"],"award-info":[{"award-number":["PID2022-136919NB-C32"]}],"id":[{"id":"10.13039\/501100004837","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004837","name":"Ministerio de Ciencia e Innovaci\u00f3n","doi-asserted-by":"publisher","award":["PID2021-125081NB-I00"],"award-info":[{"award-number":["PID2021-125081NB-I00"]}],"id":[{"id":"10.13039\/501100004837","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,4,28]]},"abstract":"<jats:p>In this work, the effect of the range of dispersive interactions in determining the three-phase coexistence line of the CO2 and CH4 hydrates has been studied. In particular, the temperature (T3) at which solid hydrate, water, and liquid CO2\/gas CH4 coexist has been determined through molecular dynamics simulations using different cutoff values (from 0.9 to 1.6\u00a0nm) for dispersive interactions. The T3 of both hydrates has been determined using the direct coexistence simulation technique. Following this method, the three phases in equilibrium are put together in the same simulation box, the pressure is fixed, and simulations are performed at different temperatures T. If the hydrate melts, then T &amp;gt; T3. Conversely, if the hydrate grows, then T &amp;lt; T3. The effect of the cutoff distance on the dissociation temperature has been analyzed at three different pressures for CO2 hydrate: 100, 400, and 1000\u00a0bar. Then, we have changed the guest and studied the effect of the cutoff distance on the dissociation temperature of the CH4 hydrate at 400\u00a0bar. Moreover, the effect of long-range corrections for dispersive interactions has been analyzed by running simulations with homo- and inhomogeneous corrections and a cutoff value of 0.9\u00a0nm. The results obtained in this work highlight that the cutoff distance for the dispersive interactions affects the stability conditions of these hydrates. This effect is enhanced when the pressure is decreased, displacing the T3 about 2\u20134\u00a0K depending on the system and the pressure.<\/jats:p>","DOI":"10.1063\/5.0201309","type":"journal-article","created":{"date-parts":[[2024,4,30]],"date-time":"2024-04-30T11:46:11Z","timestamp":1714477571000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":15,"title":["Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8371-5287","authenticated-orcid":false,"given":"J.","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, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6218-3880","authenticated-orcid":false,"given":"S.","family":"Blazquez","sequence":"additional","affiliation":[{"name":"Dpto. Qu\u00edmica F\u00edsica I, Fac. Ciencias Qu\u00edmicas, Universidad Complutense de Madrid 2 , 28040 Madrid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1371-4064","authenticated-orcid":false,"given":"J. 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