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

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. [ABSTRACT FROM AUTHOR]