論文

査読有り 国際誌
2019年3月14日

Development of the ReaxFF Methodology for Electrolyte-Water Systems

Journal of Physical Chemistry A
  • 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
  • 全て表示

123
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
DOI
https://doi.org/10.1021/acs.jpca.8b10453
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/30775922
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85062522911&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=85062522911&origin=inward
ID情報
  • DOI : 10.1021/acs.jpca.8b10453
  • ISSN : 1089-5639
  • eISSN : 1520-5215
  • PubMed ID : 30775922
  • SCOPUS ID : 85062522911

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