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Title: Modulation of structure and dynamics of water under alternating electric field and the role of hydrogen bonding

Abstract

Using Molecular Dynamics simulations, we investigate the effect of alternating (AC) electric field on static and dynamic properties of water. Here, the central question we address is how hydrogen bonds respond to perpetual field-induced dipole reorientations. We assess structural perturbations of water network and changes of hydrogen bond dynamics in a range of alternating electric field strengths and frequencies using a non-polarizable water model, SPC/E, and two distinct polarizable models: SWM4-NDP and BK3. We confirm that AC field causes only moderate structural perturbations. Dynamic properties, including the rates of bond breaking, switching of hydrogen-bonding partners, and diffusion, accelerate with the strength of AC fields. All models reveal a nonmonotonic frequency dependence with fastest dynamics at frequencies around 200 GHz where the period of the field oscillation is commensurate with the average time it takes a typical proton to switch from one acceptor to another. Higher frequencies result in smaller amplitudes of angle oscillations and in reduced probability to complete the switch to another acceptor before the field reversal restores the original configuration. As frequency increases, these effects gradually weaken the influence of the field on the kinetics of hydrogen bonding and the associated rates of translational and rotational diffusion inmore » water.« less

Authors:
 [1];  [1];  [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Virginia Commonwealth Univ., Richmond, VA (United States)
Publication Date:
Research Org.:
Virginia Commonwealth Univ., Richmond, VA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; National Science Foundation (NSF)
OSTI Identifier:
1638251
Grant/Contract Number:  
SC0004406; CHE-1800120; OCI-1053575; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Molecular Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 22; Journal ID: ISSN 0026-8976
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; oscillatory field; hydrogen bond dynamics; switching between proton acceptors; anisotropic diffusion; nonmonotonic frequency dependence

Citation Formats

Shafiei, M., Ojaghlou, N., Zamfir, S. G., Bratko, D., and Luzar, A. Modulation of structure and dynamics of water under alternating electric field and the role of hydrogen bonding. United States: N. p., 2019. Web. https://doi.org/10.1080/00268976.2019.1651919.
Shafiei, M., Ojaghlou, N., Zamfir, S. G., Bratko, D., & Luzar, A. Modulation of structure and dynamics of water under alternating electric field and the role of hydrogen bonding. United States. https://doi.org/10.1080/00268976.2019.1651919
Shafiei, M., Ojaghlou, N., Zamfir, S. G., Bratko, D., and Luzar, A. Fri . "Modulation of structure and dynamics of water under alternating electric field and the role of hydrogen bonding". United States. https://doi.org/10.1080/00268976.2019.1651919. https://www.osti.gov/servlets/purl/1638251.
@article{osti_1638251,
title = {Modulation of structure and dynamics of water under alternating electric field and the role of hydrogen bonding},
author = {Shafiei, M. and Ojaghlou, N. and Zamfir, S. G. and Bratko, D. and Luzar, A.},
abstractNote = {Using Molecular Dynamics simulations, we investigate the effect of alternating (AC) electric field on static and dynamic properties of water. Here, the central question we address is how hydrogen bonds respond to perpetual field-induced dipole reorientations. We assess structural perturbations of water network and changes of hydrogen bond dynamics in a range of alternating electric field strengths and frequencies using a non-polarizable water model, SPC/E, and two distinct polarizable models: SWM4-NDP and BK3. We confirm that AC field causes only moderate structural perturbations. Dynamic properties, including the rates of bond breaking, switching of hydrogen-bonding partners, and diffusion, accelerate with the strength of AC fields. All models reveal a nonmonotonic frequency dependence with fastest dynamics at frequencies around 200 GHz where the period of the field oscillation is commensurate with the average time it takes a typical proton to switch from one acceptor to another. Higher frequencies result in smaller amplitudes of angle oscillations and in reduced probability to complete the switch to another acceptor before the field reversal restores the original configuration. As frequency increases, these effects gradually weaken the influence of the field on the kinetics of hydrogen bonding and the associated rates of translational and rotational diffusion in water.},
doi = {10.1080/00268976.2019.1651919},
journal = {Molecular Physics},
number = 22,
volume = 117,
place = {United States},
year = {2019},
month = {8}
}

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Figures / Tables:

Figure 1 Figure 1: The average alignment of water molecules < cos(θ) > where θ is the angle of the water dipole moment with the field direction at three field strengths 𝐸3 and two frequencies: 200 GHz (top) and 500 GHz (bottom). When the field is sufficiently strong, on average, water moleculesmore » follow the field even at the increased frequencies but the amplitude decreases with 𝜈.« less

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