Benchmark of ReaxFF force field for subcritical and supercritical water

Hegoi Manzano, Weiwei Zhang, Muralikrishna Raju, Jorge S. Dolado, Iñigo López-Arbeloa, Adri C.T. Van Duin

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

Water in the subcritical and supercritical states has remarkable properties that make it an excellent solvent for oxidation of hazardous chemicals, waste separation, and green synthesis. Molecular simulations are a valuable complement to experiments in order to understand and improve the relevant sub- and super-critical reaction mechanisms. Since water molecules under these conditions can act not only as a solvent but also as a reactant, dissociative force fields are especially interesting to investigate these processes. In this work, we evaluate the capacity of the ReaxFF force field to reproduce the microstructure, hydrogen bonding, dielectric constant, diffusion, and proton transfer of sub- and super-critical water. Our results indicate that ReaxFF is able to simulate water properties in these states in very good quantitative agreement with the existing experimental data, with the exception of the static dielectric constant that is reproduced only qualitatively.

Original languageEnglish (US)
Article number234503
JournalJournal of Chemical Physics
Volume148
Issue number23
DOIs
StatePublished - Jun 21 2018

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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