Force Fields for High Concentration Aqueous KOH Solutions and Zincate Ions

Frischknecht, Amalie L.; Stevens, Mark J.

doi:10.1021/acs.jpcb.3c08302

Title: Force Fields for High Concentration Aqueous KOH Solutions and Zincate Ions

Journal Article · 28 March 2024 · Journal of Physical Chemistry. B

DOI: https://doi.org/10.1021/acs.jpcb.3c08302 · OSTI ID:2338251

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Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies

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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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Electricity (OE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: NA0003525

OSTI ID:: 2338251

Report Number(s):: SAND--2024-04703J

Journal Information:: Journal of Physical Chemistry. B, Journal Name: Journal of Physical Chemistry. B Journal Issue: 14 Vol. 128; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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molecular mechanics
potassium
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viscosity

Title: Force Fields for High Concentration Aqueous KOH Solutions and Zincate Ions

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