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 multi-modal structure, implying the existence of significant local orientational heterogeneities, particularly in the face-centered-cubic phase. The calculated hydrogen bond statistics and dynamics provide further indications of the existence of a strongly heterogeneous and rapidly interconverting local orientational structural network in both polymorphs. We have observed a hindered molecular rotation, much more pronounced in the body-centered-cubic phase, which is reflected by the decay of the fourth-order Legendre reorientational correlation functions and angular Van Hove functions. Molecular rotation, however, is additionally hindered in the high-pressure liquid compared to the plastic crystal phase. The results obtained also reveal significant differences in the dielectric properties of the polymorphs due to the different dipolar orientational correlation characterizing each phase.
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28 March 2019
Research Article|
March 27 2019
The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: A molecular dynamics simulation perspective
Ioannis Skarmoutsos;
Ioannis Skarmoutsos
a)
1
Departament de Física, Universitat Politècnica de Catalunya
, Campus Nord-Edifici B4-B5, Jordi Girona 1-3, Barcelona E-08034, Spain
a)Authors to whom correspondence should be addressed: iskarmoutsos@hotmail.com and elvira.guardia@upc.edu
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Stefano Mossa
;
Stefano Mossa
2
Université Grenoble Alpes, CEA, CNRS, INAC-SyMMES
, 38000 Grenoble, France
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Elvira Guardia
Elvira Guardia
a)
1
Departament de Física, Universitat Politècnica de Catalunya
, Campus Nord-Edifici B4-B5, Jordi Girona 1-3, Barcelona E-08034, Spain
a)Authors to whom correspondence should be addressed: iskarmoutsos@hotmail.com and elvira.guardia@upc.edu
Search for other works by this author on:
a)Authors to whom correspondence should be addressed: iskarmoutsos@hotmail.com and elvira.guardia@upc.edu
J. Chem. Phys. 150, 124506 (2019)
Article history
Received:
December 05 2018
Accepted:
March 07 2019
Citation
Ioannis Skarmoutsos, Stefano Mossa, Elvira Guardia; The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: A molecular dynamics simulation perspective. J. Chem. Phys. 28 March 2019; 150 (12): 124506. https://doi.org/10.1063/1.5084217
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