The role of intermolecular interactions in the prediction of the phase equilibria of carbon dioxide hydrates

The Journal of Chemical Physics
Joseph CostandyIoannis G Economou

Abstract

The direct phase coexistence methodology was used to predict the three-phase equilibrium conditions of carbon dioxide hydrates. Molecular dynamics simulations were performed in the isobaric-isothermal ensemble for the determination of the three-phase coexistence temperature (T3) of the carbon dioxide-water system, at pressures in the range of 200-5000 bar. The relative importance of the water-water and water-guest interactions in the prediction of T3 is investigated. The water-water interactions were modeled through the use of TIP4P/Ice and TIP4P/2005 force fields. The TraPPE force field was used for carbon dioxide, and the water-guest interactions were probed through the modification of the cross-interaction Lennard-Jones energy parameter between the oxygens of the unlike molecules. It was found that when using the classic Lorentz-Berthelot combining rules, both models fail to predict T3 accurately. In order to rectify this problem, the water-guest interaction parameters were optimized, based on the solubility of carbon dioxide in water. In this case, it is shown that the prediction of T3 is limited only by the accuracy of the water model in predicting the melting temperature of ice.

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Citations

May 23, 2017·Physical Chemistry Chemical Physics : PCCP·Zhongjin HeJianwen Jiang
Jan 17, 2017·Physical Chemistry Chemical Physics : PCCP·M Pérez-RodríguezM M Piñeiro
Jul 7, 2017·The Journal of Physical Chemistry. B·Magnus H WaageSigne Kjelstrup
Aug 11, 2016·Physical Chemistry Chemical Physics : PCCP·Vasileios K MichalisIoannis G Economou
Nov 2, 2018·Physical Chemistry Chemical Physics : PCCP·Nikolaos I PapadimitriouAthanassios K Stubos
Jun 10, 2018·The Journal of Chemical Physics·Magnus H WaageTitus S van Erp
Sep 16, 2019·The Journal of Chemical Physics·Jakob MichlChristoph Dellago
May 5, 2021·The Journal of Chemical Physics·A Arjun, Peter G Bolhuis
May 6, 2021·Physical Chemistry Chemical Physics : PCCP·Stephan MohrIoannis N Tsimpanogiannis
Aug 11, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Dongliang Jin, Benoit Coasne
Jun 26, 2020·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Kai Bin Yu, A Ozgur Yazaydin
Jan 1, 2021·The Journal of Physical Chemistry. B·A Arjun, P G Bolhuis

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