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

Hu, Xiaohu; Elghobashi-Meinhardt, Nadia; Gembris, Daniel; Smith, Jeremy C.

doi:10.1063/1.3643077

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

Journal Article · Sat Oct 01 00:00:00 EDT 2011 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3643077· OSTI ID:1037149

Hu, Xiaohu ^[1]; Elghobashi-Meinhardt, Nadia ^[2]; Gembris, Daniel ^[3];

^[1]

ORNL
Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany
Bruker Bio-Spin MRI GmbH, Ettling, Germany

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1037149

Journal Information:: Journal of Chemical Physics, Vol. 135, Issue 13; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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