Interfacial Tensions, Solubilities, and Transport Properties of the H₂/H₂O/NaCl System: A Molecular Simulation Study.

ABSTRACT: Data for several key thermodynamic and transport properties needed for technologies using hydrogen (H₂), such as underground H₂ storage and H₂O electrolysis are scarce or completely missing. Force field-based Molecular Dynamics (MD) and Continuous Fractional Component Monte Carlo (CFCMC) simulations are carried out in this work to cover this gap. Extensive new data sets are provided for (a) interfacial tensions of H₂ gas in contact with aqueous NaCl solutions for temperatures of (298 to 523) K, pressures of (1 to 600) bar, and molalities of (0 to 6) mol NaCl/kg H₂O, (b) self-diffusivities of infinitely diluted H₂ in aqueous NaCl solutions for temperatures of (298 to 723) K, pressures of (1 to 1000) bar, and molalities of (0

SUBMITTER: van Rooijen WA 

PROVIDER: S-EPMC10859954 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature