Force Fields for High Concentration Aqueous KOH Solutions and Zincate Ions

Frischknecht, Amalie L.; Stevens, Mark J.

doi:10.1021/acs.jpcb.3c08302

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Force Fields for High Concentration Aqueous KOH Solutions and Zincate Ions

Frischknecht, Amalie L.·Stevens, Mark J.

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Abstract

Motivated by increasing interest in electrochemical devices that include highly alkaline electrolytes, we investigated two force fields for potassium hydroxide (KOH) at high concentrations in water. The “FNB” model uses the SPC/E water model, while the “FHM” model uses the TIP4P/2005 water model. Here, we also developed parameters to describe zincate ions in these solutions. The density and viscosity of KOH using the FHM model are in better agreement with experiment than the values from the FNB model. Comparing the properties of the zincate solutions to the available experimental data, we find that both force fields agree reasonably well, although the FHM parameters give a better prediction of the viscosity. The developed force field parameters can be used in future simulations of zincate/KOH solutions in combination with other species of interest.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY ions molecular mechanics potassium theoretical and computational chemistry viscosity

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Frischknecht, Amalie L., Stevens, Mark J.. 2024-03-28. Force Fields for High Concentration Aqueous KOH Solutions and Zincate Ions. https://doi.org/10.1021/acs.jpcb.3c08302

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