Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach-Reference-Cited by-同舟云学术

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

Published:2022-10-21 Issue:15 Volume:157 Page:154501
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Michalis Vasileios K.¹^ORCID,Economou Ioannis G.²^ORCID,Stubos Athanasios K.³^ORCID,Tsimpanogiannis Ioannis N.⁴^ORCID

Affiliation:

1. TITAN Cement Company S.A., 22A Halkidos Str., 11143 Athens, Greece

2. Chemical Engineering Program, Texas A&M University at Qatar, P.O. Box 23874, Doha, Qatar

3. Environmental Research Laboratory, National Center for Scientific Research “Demokritos,” 15310 Aghia Paraskevi Attikis, Greece

4. Chemical Process and Energy Resources Institute (CPERI), Centre for Research & Technology Hellas (CERTH), 57001 Thermi-Thessaloniki, Greece

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 ∼10.5 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.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0108738

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