Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach. Academic Article uri icon

abstract

  • 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 10.5K 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 proceedings

  • J Chem Phys

author list (cited authors)

  • Michalis, V. K., Economou, I. G., Stubos, A. K., & Tsimpanogiannis, I. N.

citation count

  • 0

complete list of authors

  • Michalis, Vasileios K||Economou, Ioannis G||Stubos, Athanasios K||Tsimpanogiannis, Ioannis N

publication date

  • October 2022