RT Journal Article
T1 Benchmark of ReaxFF force field for subcritical and supercritical water
A1 Manzano, Hegoi
A1 Zhang, Weiwei
A1 Raju, Muralikrishna
A1 Dolado, Jorge S.
A1 López-Arbeloa, Iñigo
A1 Van Duin, Adri C.T.
AB 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.
SN 0021-9606
YR 2018
FD 2018-06-21
LA eng
NO Manzano , H , Zhang , W , Raju , M , Dolado , J S , López-Arbeloa , I & Van Duin , A C T 2018 , ' Benchmark of ReaxFF force field for subcritical and supercritical water ' , Journal of Chemical Physics , vol. 148 , no. 23 , 234503 . https://doi.org/10.1063/1.5031489
NO Publisher Copyright: © 2018 Author(s).
NO The authors thank for the technical and human support provided by IZO-SGI SGIker of UPV/EHU and European funding (ERDF and ESF). This work has been funded by the Departamento de Educación, Política Lingüística y Cul-tura del Gobierno Vasco (No. IT912-16) and the ELKARTEK program.
DS TECNALIA Publications
RD 29 sept 2024