Thermophysical properties of water using reactive force fields.
File(s)
Accepted version
Author(s)
Gittus, Oliver R
Bresme, Fernando
Type
Journal Article
Abstract
The widescale importance and rich phenomenology of water continue to motivate the development of computational models. ReaxFF force fields incorporate many characteristics desirable for modeling aqueous systems: molecular flexibility, polarization, and chemical reactivity (bond formation and breaking). However, their ability to model the general properties of water has not been evaluated in detail. We present comprehensive benchmarks of the thermophysical properties of water for two ReaxFF models, the water-2017 and CHON-2017_weak force fields. These include structural, electrostatic, vibrational, thermodynamic, coexistence, and transport properties at ambient conditions (300 K and 0.997 g cm-3) and along the standard pressure (1 bar) isobar. Overall, CHON-2017_weak predicts more accurate thermophysical properties than the water-2017 force field. Based on our results, we recommend potential avenues for improvement: the dipole moment to quadrupole moment ratio, the self-diffusion coefficient, especially for water-2017, and the gas phase vibrational frequencies with the aim to improve the vibrational properties of liquid water.
Date Issued
2021-09-21
Date Acceptance
2021-07-22
Citation
Journal of Chemical Physics, 2021, 155 (11), pp.1-28
ISSN
0021-9606
Publisher
American Institute of Physics
Start Page
1
End Page
28
Journal / Book Title
Journal of Chemical Physics
Volume
155
Issue
11
Copyright Statement
© 2021 Author(s). This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 155, 114501 (2021); https://doi.org/10.1063/5.0057868
Sponsor
The Leverhulme Trust
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/34551553
Grant Number
RPG-2018-384
Subjects
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status
Published
Coverage Spatial
United States
Date Publish Online
2021-09-15