4.7 Article

Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 157, Issue 15, Pages -

Publisher

AIP Publishing
DOI: 10.1063/5.0108738

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We report the three-phase equilibrium conditions of the hydrogen-water binary system calculated with molecular dynamics simulations, achieving a significant improvement over earlier attempts through modifications in the hydrogen model and the optimization of water-guest energy interaction parameters.
We report the three-phase (hydrate-liquid water-vapor) equilibrium conditions of the hydrogen-water binary system calculated with molecular dynamics simulations via the direct phase coexistence approach. A significant improvement of similar to 10.5 K is obtained in the current study, over earlier simulation attempts, by using a combination of modifications related to the hydrogen model that include (i) hydrogen Lennard-Jones parameters that are a function of temperature and (ii) the water-guest energy interaction parameters optimized further by using the Lorentz-Berthelot combining rules, based on an improved description of the solubility of hydrogen in water. Published under an exclusive license by AIP Publishing.

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