A New Force Field for OH- for Computing Thermodynamic and Transport Properties of H-2 and O-2 in Aqueous NaOH and KOH Solutions

P Habibi and A Rahbari and S Blazquez and C Vega and P Dey and TJH Vlugt and OA Moultos, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9376-9387 (2022).

DOI: 10.1021/acs.jpcb.2c06381

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 H-2 and O-2 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 solutions are within 5% from the reported experimental data up to an electrolyte concentration of 6 mol/kg. For most of the thermodynamic conditions (especially at high concentrations, pressures, and temperatures) experimental data are largely lacking. We present an extensive collection of new data and engineering equations for H-2 and O-2 self-diffusivities and solubilities in NaOH and KOH solutions, which can be used for process design and optimization of efficient alkaline electrolyzers and fuel cells.

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