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Title: Anisotropic structure and dynamics of water under static electric fields

Abstract

We study here 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 electric fields because the tendency to reinstate the aligned orientation reduces the probability of finding a new hydrogen bond partner and hence increases the probability of reforming already ruptured bonds. Furthermore, dipolar alignment of water molecules with the field results in structural and dynamic anisotropies even though the angularly averaged metrics indicate only minor structural changes. Through comparison 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.

Authors:
 [1];  [2]; ORCiD logo [1]; ORCiD logo [1]
  1. Virginia Commonwealth Univ., Richmond, VA (United States). Dept. of Chemistry
  2. Univ. of California, Irvine, CA (United States). Dept. of Chemistry
Publication Date:
Research Org.:
Virginia Commonwealth Univ., Richmond, VA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1525958
Grant/Contract Number:  
SC0004406; AC02-05CH11231; CHE-1800120; OCI-1053575
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 150; Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Shafiei, Mahdi, von Domaros, Michael, Bratko, Dusan, and Luzar, Alenka. Anisotropic structure and dynamics of water under static electric fields. United States: N. p., 2019. Web. doi:10.1063/1.5079393.
Shafiei, Mahdi, von Domaros, Michael, Bratko, Dusan, & Luzar, Alenka. Anisotropic structure and dynamics of water under static electric fields. United States. doi:10.1063/1.5079393.
Shafiei, Mahdi, von Domaros, Michael, Bratko, Dusan, and Luzar, Alenka. Thu . "Anisotropic structure and dynamics of water under static electric fields". United States. doi:10.1063/1.5079393. https://www.osti.gov/servlets/purl/1525958.
@article{osti_1525958,
title = {Anisotropic structure and dynamics of water under static electric fields},
author = {Shafiei, Mahdi and von Domaros, Michael and Bratko, Dusan and Luzar, Alenka},
abstractNote = {We study here 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 electric fields because the tendency to reinstate the aligned orientation reduces the probability of finding a new hydrogen bond partner and hence increases the probability of reforming already ruptured bonds. Furthermore, dipolar alignment of water molecules with the field results in structural and dynamic anisotropies even though the angularly averaged metrics indicate only minor structural changes. Through comparison 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.},
doi = {10.1063/1.5079393},
journal = {Journal of Chemical Physics},
number = 7,
volume = 150,
place = {United States},
year = {2019},
month = {2}
}

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    Works referencing / citing this record:

    Modulation of structure and dynamics of water under alternating electric field and the role of hydrogen bonding
    journal, August 2019