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Benchmark of ReaxFF Force Field for Subcritical and Supercritical Water

preprint
submitted on 21.04.2018 and posted on 23.04.2018 by Hegoi Manzano, Weiwei Zhang, Adri C. T. van Duin, Muralikrishna Raju, Jorge S. Dolado, Iñigo Lopez Arbeloa

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 those conditions can act not only as solvent but also as reactant, dissociative force fields are specially interesting to investigate theseprocesses. 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 existing experimental data, with the exception of the static dielectric constant which is reproduced only qualitatively.

Funding

This work has been funded by the Departamento de Educacio ́n, Pol ́ıtica Lingu ̈ ́ıstica y Cultura del Gobierno Vasco (IT912-16) and the ELKARTEK program.

History

Email Address of Submitting Author

hegoi.manzano@ehu.eus

Institution

University of the Basque Country UPV/EHU

Country

Spain

ORCID For Submitting Author

0000-0001-7992-2718

Declaration of Conflict of Interest

None

Exports