A New Force Field for OH^- for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions.

ABSTRACT: The thermophysical properties of aqueous electrolyte solutions are of interest for applications such as water electrolyzers and fuel cells. Molecular dynamics (MD) and continuous fractional component Monte Carlo (CFCMC) simulations are used to calculate densities, transport properties (i.e., self-diffusivities and dynamic viscosities), and solubilities of H₂ and O₂ in aqueous sodium and potassium hydroxide (NaOH and KOH) solutions for a wide electrolyte concentration range (0-8 mol/kg). Simulations are carried out for a temperature and pressure range of 298-353 K and 1-100 bar, respectively. The TIP4P/2005 water model is used in combination with a newly parametrized OH^- force field for NaOH and KOH. The computed dynamic viscosities at 298 K for NaOH and KOH

SUBMITTER: Habibi P 

PROVIDER: S-EPMC9677430 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature