Electrocrystallization of supercooled water confined by graphene walls

[Display omitted] •Electrocrystallization of the confined water is investigated by MD-simulations.•Electrofreezing of water in nanoconfinement leads to cubic ice crystal.•The results can be used to develop the methods to drive by water crystallization. Any structural transformation of water is sensi...

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Bibliographic Details
Published in:Journal of crystal growth 2019-10, Vol.524, p.125182, Article 125182
Main Authors: Khusnutdinoff, Ramil M., Mokshin, Anatolii V.
Format: Article
Language:English
Subjects:
A1. Biocrystallization
A1. Computer simulation
A1. Crystal structure
A1. Nucleation
A1. Phase equilibria
B1. Nanomaterials
Crystal defects
Crystallization
Dipole moments
Electric fields
Graphene
Metastable phases
Water chemistry
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Summary:[Display omitted] •Electrocrystallization of the confined water is investigated by MD-simulations.•Electrofreezing of water in nanoconfinement leads to cubic ice crystal.•The results can be used to develop the methods to drive by water crystallization. Any structural transformation of water is sensitive to external electric field, since water molecules have dipole moments. We study influence of external uniform electric field on crystallization of supercooled water enclosed between two graphene planes. Crystallization of such a system is caused by ordinary relaxation of the metastable phase into an ordered (crystalline) phase and by dipole alignment induced by an applied electric field. We prove that this system at the temperature T=268 K, where water has the density 0.94 g/cm3 and the applied electric field is of the magnitude E=0.5V/Å, crystallizes into the cubic ice with certain defects, and the crystallization proceeds over the time scale ∼5.0 ns. The obtained results can be directly used to develop methods to drive by water crystallization.
ISSN:0022-0248
1873-5002
DOI:10.1016/j.jcrysgro.2019.125182