J. Algaba, S. Blazquez, J. M. Míguez, M. M. Conde, F. J. Blas
{"title":"Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates","authors":"J. Algaba, S. Blazquez, J. M. Míguez, M. M. Conde, F. J. Blas","doi":"arxiv-2408.01819","DOIUrl":null,"url":null,"abstract":"In this work, the effect of the range of the dispersive interactions in the\ndetermination of the three-phase coexistence line of the CO$_2$ and CH$_4$\nhydrates has been studied. In particular, the temperature ($T_3$) at which\nsolid hydrate, water, and liquid CO$_2$/gas CH$_4$ coexist has been determined\nthrough molecular dynamics simulations using different cut-off values (from 0.9\nto 1.6 nm) for the dispersive interactions. The $T_3$ of both hydrates has been\ndetermined using the direct coexistence simulation technique. Following this\nmethod, the three phases in equilibrium are put together in the same simulation\nbox, the pressure is fixed, and simulations are performed at different\ntemperatures $T$. If the hydrate melts, then $T>T_3$. Contrary, if the hydrate\ngrows, then $T<T_3$. The effect of the cut-off distance on the dissociation\ntemperature has been analyzed at three different pressures for CO$_{2}$\nhydrate, namely, $100$, $400$, and $1000\\,\\text{bar}$. Then, we have changed\nthe guest and studied the effect of the cut-off distance on the dissociation\ntemperature of the CH$_{4}$ hydrate at $400\\,\\text{bar}$. Also, the effect of\nlong-range corrections for dispersive interactions has been analyzed by running\nsimulations with homo- and inhomogeneous corrections and a cut-off value of 0.9\nnm. The results obtained in this work highlight that the cut-off distance for\nthe dispersive interactions affects the stability conditions of these hydrates.\nThis effect is enhanced when the pressure is decreased, displacing the $T_{3}$\nabout $2-4\\,\\text{K}$ depending on the system and the pressure.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":"23 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv - PHYS - Soft Condensed Matter","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/arxiv-2408.01819","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
In this work, the effect of the range of the dispersive interactions in the
determination of the three-phase coexistence line of the CO$_2$ and CH$_4$
hydrates has been studied. In particular, the temperature ($T_3$) at which
solid hydrate, water, and liquid CO$_2$/gas CH$_4$ coexist has been determined
through molecular dynamics simulations using different cut-off values (from 0.9
to 1.6 nm) for the dispersive interactions. The $T_3$ 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 $T>T_3$. Contrary, if the hydrate
grows, then $T
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