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Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation by Joanna Grabowska; Samuel Blazquez; Eduardo Sanz; Iván M. Zerón; Jesús Algaba; José Manuel Míguez; Felipe J. Blas; Carlos Vega is a Chemistry article available to read on EtoBox.

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In this paper, the solubility of methane in water along the 400 bar isobar is determined by computer simulations using the TIP4P/Ice force field for water and a simple LJ model for methane. In particular, the solubility of methane in water when in contact with the gas phase and the solubility of methane in water when in contact with the hydrate has been determined. The solubility of methane in a gas-liquid system decreases as temperature increases. The solubility of methane in a hydrate-liquid system increases with temperature. The two curves intersect at a certain temperature that determines the triple point at a certain pressure. We also determined by the three-phase direct coexistence method. The results of both methods agree, and we suggest 295(2) K as the value of for this system. We also analyzed the impact of curvature on the solubility of methane in water. We found that the presence of curvature increases the solubility in both the gas-liquid and hydrate-liquid systems. The change in chemical potential for the formation of hydrate is evaluated along the isobar using two different thermodynamic routes, obtaining good agreement between them. It is shown that the driving force

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Author

Joanna Grabowska; Samuel Blazquez; Eduardo Sanz; Iván M. Zerón; Jesús Algaba; José Manuel Míguez; Felipe J. Blas; Carlos Vega

Publisher

American Chemical Society (ACS)

Published

2022

Language

EN

Field

Chemistry (Physical Sciences)