Document Type
Article
Original Publication Date
2019
Journal/Book/Conference Title
J. Chem. Phys.
Volume
150
First Page
074505
DOI of Original Publication
https://doi.org/10.1063/1.5079393
Date of Submission
May 2022
Abstract
We study the structure and dynamics of water subject to a range of static external electric fields, using molecular dynamics simulations. In particular, we monitor the changes in hydrogen bond kinetics, reorientation dynamics, and translational motions of water molecules. We find that water molecules translate and rotate slower in elec- tric fields, because the tendency to reinstate the aligned orientation reduces the prob- ability of finding a new hydrogen bond partner and hence increases the probability of reforming already ruptured bonds. Furthermore, dipolar alignment of water mole- cules with the field results in structural and dynamic anisotropies even though the angularly averaged metrics indicate only minor structural changes. Through compar- ison of selected nonpolarizable and polarizable water models, we find that the electric field effects are stronger in polarizable water models, where field-enhanced dipole moments and thus more stable hydrogen bonds lead to slower switching of hydrogen bond partners and reduced translational mobility, compared to a nonpolarizable water model.
Rights
© 2019 The Author(s)
Is Part Of
VCU Chemistry Publications
Comments
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 150, 074505 (2019) and may be found at https://doi.org/10.1063/1.5079393