Insights into the Structure of Liquid Water from Nuclear Quantum Effects on the Density and Compressibility of Ice Polymorphs

The Journal of Physical Chemistry. B
Betül PamukM-V Fernández-Serra

Abstract

Nuclear quantum effects lead to an anomalous shift of the volume of hexagonal ice; heavy ice has a larger volume than light ice. Furthermore, this anomaly in ice increases with temperature and persists in liquid water up to the boiling point. To gain more insight, we study nuclear quantum effects on the density and compressibility of several ice-like structures and crystalline ice phases. By calculating the anisotropic contributions to the stain tensor, we analyze how the compressibility changes along different directions in hexagonal ice, and find that hexagonal ice is softer along the x- y plane than the z-direction. Furthermore, by performing ab initio density functional theory calculations with a van der Waals functional and with the quasiharmonic approximation, we find an anomalous isotope effect in the bulk modulus of hexagonal ice: heavy ice has a smaller bulk modulus than light ice. In agreement with the experiments, we also obtain an anomalous isotope effect for clathrate hydrate structure I. For the rest of the ice polymorphs, the isotope effect is (i) anomalous for ice IX, Ih, Ic, clathrate, and low density liquid-like (LDL-like) amorphous ice; (ii) normal at T = 0 K and becomes anomalous with increasing temperature ...Continue Reading

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Citations

Jan 9, 2019·Journal of Molecular Modeling·Sergey V Gudkovskikh, Mikhail V Kirov
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Mar 3, 2020·The Journal of Chemical Physics·Jéssica Santos Rego, Maurice de Koning

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