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The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: a molecular dynamics simulation perspective

Author
Skarmoutsos, I.; Mossa, S.; Guardia, E.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2019-03-28
Volume
150
Number
12
First page
124506-1
Last page
124506-14
DOI
10.1063/1.5084217
Repository
http://hdl.handle.net/2117/132564 Open in new window
https://arxiv.org/ftp/arxiv/papers/1812/1812.07830.pdf Open in new window
URL
https://aip.scitation.org/doi/10.1063/1.5084217 Open in new window
Abstract
We have employed molecular dynamics simulations based on the TIP4P/2005 water model to investigate the local structural, dynamical, and dielectric properties of the two recently reported body-centered-cubic and face-centered-cubic plastic crystal phases of water. Our results reveal significant differences in the local orientational structure and rotational dynamics of water molecules for the two polymorphs. The probability distributions of trigonal and tetrahedral order parameters exhibit a mult...
Citation
Skarmoutsos, I.; Mossa, S.; Guardia, E. The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: a molecular dynamics simulation perspective. "Journal of chemical physics", 28 Març 2019, vol. 150, núm. 12, p. 124506-1-124506-14.
Keywords
Water model Polymorphism Dielectric properties Rotational dynamics Hydrogen bonding Molecular dynamics Crystalline phase Molecular simulations
Group of research
CEBIM - Molecular Biotechnology Centre
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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