A New Force Field for OH-for Computing Thermodynamic and Transport Properties of H2and O2in Aqueous NaOH and KOH Solutions

Journal article (2022)

Authors

P. Habibi Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
A. Rahbari Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering , Process and Energy
Samuel Blazquez Universidad Complutense de Madrid
Carlos Vega Universidad Complutense de Madrid
Poulumi Dey Team Poulumi Dey - Mechanical, Maritime and Materials Engineering
P. Dey Team Poulumi Dey - Mechanical, Maritime and Materials Engineering
T.J.H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
O. Moultos Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2022 P. Habibi, A. Rahbari, Samuel Blazquez, Carlos Vega, P. Dey, T.J.H. Vlugt, O. Moultos
DOI: https://doi.org/10.1021/acs.jpcb.2c06381
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Published Date

2022

Language

English

Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

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 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 H2 and O2 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.