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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 ∼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.
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Michalis et al. (2022) studied this question.
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