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Int. J. Mol. Sci. 2016, 17(6), 378; doi:10.3390/ijms17060378

A Theoretical Study of the Hydration of Methane, from the Aqueous Solution to the sI Hydrate-Liquid Water-Gas Coexistence

1
CONACYT Research Fellow-Centro de Ingeniería y Desarrollo Industrial, Queréraro, Qro 76125, México
2
Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León, Nuevo León 66451, México
3
Instituto de ciencias Físicas, Universidad Nacional Autónoma de México, Apartado Postal 48-3, Cuernavaca, Morelos 62251, México
*
Author to whom correspondence should be addressed.
Academic Editor: Malcolm D’Souza
Received: 2 November 2015 / Revised: 24 February 2016 / Accepted: 26 February 2016 / Published: 26 May 2016
(This article belongs to the Special Issue Solution Chemical Kinetics)
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Abstract

Monte Carlo and molecular dynamics simulations were done with three recent water models TIP4P/2005 (Transferable Intermolecular Potential with 4 Points/2005), TIP4P/Ice (Transferable Intermolecular Potential with 4 Points/ Ice) and TIP4Q (Transferable Intermolecular Potential with 4 charges) combined with two models for methane: an all-atom one OPLS-AA (Optimal Parametrization for the Liquid State) and a united-atom one (UA); a correction for the C–O interaction was applied to the latter and used in a third set of simulations. The models were validated by comparison to experimental values of the free energy of hydration at 280, 300, 330 and 370 K, all under a pressure of 1 bar, and to the experimental radial distribution functions at 277, 283 and 291 K, under a pressure of 145 bar. Regardless of the combination rules used for σC,O, good agreement was found, except when the correction to the UA model was applied. Thus, further simulations of the sI hydrate were performed with the united-atom model to compare the thermal expansivity to the experiment. A final set of simulations was done with the UA methane model and the three water models, to study the sI hydrate-liquid water-gas coexistence at 80, 230 and 400 bar. The melting temperatures were compared to the experimental values. The results show the need to perform simulations with various different models to attain a reliable and robust molecular image of the systems of interest. View Full-Text
Keywords: numerical simulations; analytical model potentials; hydrates; phase coexistence numerical simulations; analytical model potentials; hydrates; phase coexistence
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Luis, D.P.; García-González, A.; Saint-Martin, H. A Theoretical Study of the Hydration of Methane, from the Aqueous Solution to the sI Hydrate-Liquid Water-Gas Coexistence. Int. J. Mol. Sci. 2016, 17, 378.

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