Structure, dynamics and thermodynamic stability of high-pressure ices and clathrate hydrates

Yagasaki, Takuma; Himoto, Kazuhiro; Nakamura, Tatsuya; Matsumoto, Masakazu; Tanaka, Hideki

doi:10.1080/08927022.2014.951642

Cited by 3 publications

(1 citation statement)

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“…Interestingly, the formation of a plastic (or, as often called, rotator) crystal phase was quite recently demonstrated by Molecular Dynamics (MD) simulations [27][28][29][30] . In such a phase, although individual water molecules are able to rotate similar to the case of the liquid state, their centres of mass are precisely localized at the lattice sites of the underlying ordered structure 27,[31][32][33] .…”

Section: Introductionmentioning

confidence: 99%

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

Skarmoutsos

Mossa

Guàrdia

2019

The Journal of Chemical Physics

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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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