Development of the ReaxFF Methodology for Electrolyte-Water Systems

Mark V. Fedkin, Yun Kyung Shin, Nabankur Dasgupta, Jejoon Yeon, Weiwei Zhang, Diana Van Duin, Adri C.T. Van Duin, Kento Mori, Atsushi Fujiwara, Masahiko Machida, Hiroki Nakamura, Masahiko Okumura

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6 Scopus citations

Abstract

A new ReaxFF reactive force field has been developed for water-electrolyte systems including cations Li+, Na+, K+, and Cs+ and anions F-, Cl-, and I-. The reactive force field parameters have been trained against quantum mechanical (QM) calculations related to water binding energies, hydration energies and energies of proton transfer. The new force field has been validated by applying it to molecular dynamics (MD) simulations of the ionization of different electrolytes in water and comparison of the results with experimental observations and thermodynamics. Radial distribution functions (RDF) determined for most of the atom pairs (cation or anion with oxygen and hydrogen of water) show a good agreement with the RDF values obtained from DFT calculations. On the basis of the applied force field, the ReaxFF simulations have described the diffusion constants for water and electrolyte ions in alkali metal hydroxide and chloride salt solutions as a function of composition and electrolyte concentration. The obtained results open opportunities to advance ReaxFF methodology to a wide range of applications involving electrolyte ions and solutions.

Original languageEnglish (US)
Pages (from-to)2125-2141
Number of pages17
JournalJournal of Physical Chemistry A
Volume123
Issue number10
DOIs
StatePublished - Mar 14 2019

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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    Fedkin, M. V., Shin, Y. K., Dasgupta, N., Yeon, J., Zhang, W., Van Duin, D., Van Duin, A. C. T., Mori, K., Fujiwara, A., Machida, M., Nakamura, H., & Okumura, M. (2019). Development of the ReaxFF Methodology for Electrolyte-Water Systems. Journal of Physical Chemistry A, 123(10), 2125-2141. https://doi.org/10.1021/acs.jpca.8b10453