2019年3月14日
Development of the ReaxFF Methodology for Electrolyte-Water Systems
Journal of Physical Chemistry A
- 巻
- 123
- 号
- 10
- 開始ページ
- 2125
- 終了ページ
- 2141
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1021/acs.jpca.8b10453
© Copyright 2019 American Chemical Society. 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.
- リンク情報
- ID情報
-
- DOI : 10.1021/acs.jpca.8b10453
- ISSN : 1089-5639
- eISSN : 1520-5215
- PubMed ID : 30775922
- SCOPUS ID : 85062522911