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

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.

authors

• Economou, Ioannis

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

publisher

• AIP Publishing  Publisher

published in

• Journal of Chemical Physics  Journal

keywords

• Hydrogen
• Molecular Dynamics Simulation
• Solubility
• Temperature
• Water

PubMed Central ID

• 36272800

Digital Object Identifier (DOI)

• 10.1063/5.0108738

start page

• 154501

end page

• 154501

volume

• 157

issue

• 15

URL

• http://dx.doi.org/10.1063/5.0108738