skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Response of water to electric fields at temperatures below the glass transition: A molecular dynamics analysis

Abstract

The electric field dependence of the structure and dynamics of water at 77 K, i.e., below the glass transition temperature (136 K), is investigated using molecular dynamics simulations. Transitions are found at two critical field strengths, denoted E1 and E2. The transition around E1 ≈ 3.5 V/nm is characterized by the onset of significant structural disorder, a rapid increase in the orientational polarization, and a maximum in the dynamical fluctuations. At E2 ≈ 40 V/nm, the system crystallizes in discrete steps into a body-centered-cubic unit cell that minimizes the potential energy by simultaneous superpolarization of the water molecular dipoles and maximization of the intermolecular hydrogen bonds. The stepwise and discontinuous increase of the orientational polarization with the increasing electric field indicates that the dipole relaxation in the electric field is highly cooperative.

Authors:
 [1];  [2];  [3]; ORCiD logo [1]
  1. ORNL
  2. Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany
  3. Bruker Bio-Spin MRI GmbH, Ettling, Germany
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1037149
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 135; Journal Issue: 13; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; BCC LATTICES; CRITICAL FIELD; DIPOLES; ELECTRIC FIELDS; FLUCTUATIONS; GLASS; HYDROGEN; POLARIZATION; POTENTIAL ENERGY; RELAXATION; TRANSITION TEMPERATURE; WATER

Citation Formats

Hu, Xiaohu, Elghobashi-Meinhardt, Nadia, Gembris, Daniel, and Smith, Jeremy C. Response of water to electric fields at temperatures below the glass transition: A molecular dynamics analysis. United States: N. p., 2011. Web. doi:10.1063/1.3643077.
Hu, Xiaohu, Elghobashi-Meinhardt, Nadia, Gembris, Daniel, & Smith, Jeremy C. Response of water to electric fields at temperatures below the glass transition: A molecular dynamics analysis. United States. doi:10.1063/1.3643077.
Hu, Xiaohu, Elghobashi-Meinhardt, Nadia, Gembris, Daniel, and Smith, Jeremy C. Sat . "Response of water to electric fields at temperatures below the glass transition: A molecular dynamics analysis". United States. doi:10.1063/1.3643077.
@article{osti_1037149,
title = {Response of water to electric fields at temperatures below the glass transition: A molecular dynamics analysis},
author = {Hu, Xiaohu and Elghobashi-Meinhardt, Nadia and Gembris, Daniel and Smith, Jeremy C.},
abstractNote = {The electric field dependence of the structure and dynamics of water at 77 K, i.e., below the glass transition temperature (136 K), is investigated using molecular dynamics simulations. Transitions are found at two critical field strengths, denoted E1 and E2. The transition around E1 ≈ 3.5 V/nm is characterized by the onset of significant structural disorder, a rapid increase in the orientational polarization, and a maximum in the dynamical fluctuations. At E2 ≈ 40 V/nm, the system crystallizes in discrete steps into a body-centered-cubic unit cell that minimizes the potential energy by simultaneous superpolarization of the water molecular dipoles and maximization of the intermolecular hydrogen bonds. The stepwise and discontinuous increase of the orientational polarization with the increasing electric field indicates that the dipole relaxation in the electric field is highly cooperative.},
doi = {10.1063/1.3643077},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 13,
volume = 135,
place = {United States},
year = {2011},
month = {10}
}