A study of the ice-water interface using the TIP4P/2005 water model

TL;DR

This study uses molecular simulations with the TIP4P/2005 water model to analyze the ice-water interface, measuring interfacial free energy and structural properties, providing insights into ice crystal growth and morphology.

Contribution

It presents a detailed measurement of interfacial free energy for different ice planes using capillary fluctuation analysis, advancing understanding of ice-water interface properties.

Findings

Interfacial free energy is approximately 27-28 mN/m for different planes.

Interface thickness is about 4-5 molecular diameters.

Basal plane exhibits alternating regions of cubic and hexagonal ice.

Abstract

In this work we study the ice-water interface under coexistence conditions by means of molecular simulations using the TIP4P/2005 water model. Following the methodology proposed by Hoyt and co-workers [J. J. Hoyt, M. Asta and A. Karma, Phys. Rev. Lett., 86, 5530, (2001)] we measure the interfacial free energy of ice with liquid water by analysing the spectrum of capillary fluctuations of the interface. We get an orientationally averaged interfacial free energy of 27(2) mN/m, in good agreement with a recent estimate obtained from simulation data of the size of critical clusters [E. Sanz, C. Vega, J. R. Espinosa, R. Caballero-Bernal, J. L. F. Abascal and C. Valeriani, JACS, 135, 15008, (2013)]. We also estimate the interfacial free energy of different planes and obtain 27(2), 28(2)and 28(2) mN/m for the basal, the primary prismatic and the secondary prismatic planes respectively. Finally, we inspect the structure of the interface and find that its thickness is of approximately 4-5 molecular diameters. Moreover, we find that when the basal plane is exposed to the fluid the interface alternates regions of cubic ice with regions of hexagonal ice.