RT Journal Article
T1 Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line
A1 Míguez Díaz, José Manuel
A1 Martín Conde, María
A1 Torré, Jean-Philippe
A1 Jiménez Blas, Felipe
A1 Martínez Piñeiro, Manuel
A1 Vega, C.
AB The three phase equilibrium line (hydrate-liquid water-liquid carbon dioxide) has been estimated for the water + carbon dioxide binary mixture using molecular dynamics simulation and the direct coexistence technique. Both molecules have been represented using rigid nonpolarizable models. TIP4P/2005 and TIP4P/Ice were used for the case of water, while carbon dioxide was considered as a three center linear molecule with the parameterizations of MSM, EPM2, TraPPE, and ZD. The influence of the initial guest occupancy fraction on the hydrate stability has been analyzed first in order to determine the optimal starting configuration for the simulations, paying attention to the influence of the two different cells existing in the sI hydrate structure. The three phase coexistence temperature was then determined for a pressure range from 2 to 500 MPa. The qualitative shape of the equilibrium curve estimated is correct, including the high pressure temperature maximum that determines the hydrate re-entrant behaviour. However, in order to obtain quantitative agreement with experimental results, a positive deviation from the classical Lorentz-Berthelot combining rules must be considered.
PB AIP Publishing
SN 0021-9606
SN 1089-7690 (electronico)
YR 2015
FD 2015
LK http://hdl.handle.net/10272/17451
UL http://hdl.handle.net/10272/17451
LA eng
NO Míguez, J. M., Conde, M. M., Torré, J.-P., Blas, F. J, Piñeiro, M. M., Vega, C.: "Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line", Journal of Chemical Physics. Vol. 142, págs. 124505-1/124505-12, (2015). DOI: 10.1063/1.4916119
NO The authors acknowledge CESGA (www.cesga.es) in Santiago de Compostela, Spain, and MCIA (Mésocentre de Calcul Intensif Aquitain) of the Universités de Bordeaux and Pau et Pays de l’Adour, France, for providing access to computing facilities. Financial support is acknowledged to Ministerio de Economía y Competitividad (Grant Nos. FIS2013-46920-C2-1-P and FIS2012-33621, this one cofinanced with EU FEDER funds, and FIS2013-43209-P), in Spain. J.M.M. acknowledges Fundación Barrié de la Maza (Spain) for a Postdoctroral Grant. Further financial support from Junta de Andalucía, Universidad de Huelva and Carnot Institute (ISIFoR, France) are also acknowledged.
DS Repositorio Institucional de la Universidad de Huelva
RD 1 jun 2026