Related Experiment Video
Updated: Mar 29, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Ice Ih-Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions
Ruslan L Davidchack1, Richard Handel1, Jamshed Anwar2
1Department of Mathematics, University of Leicester , Leicester LE1 7RH, United Kingdom.
Abstract:
We employ the cleaving approach to calculate directly the ice Ih-water interfacial free energy for the simple models of water, TIP4P, TIP4P-Ew, and TIP5P-E, with full electrostatic interactions evaluated via the Ewald sums. The results are in good agreement with experimental values, but lower than previously obtained for TIP4P-Ew and TIP5P-E by indirect methods. We calculate the interfacial free energies for basal, prism, and {112̅0} interfaces and find that the anisotropy of the TIP5P-E model is different from that of the TIP4P models. The effect of including full electrostatic interactions is determined to be smaller than 10% compared to the water models with damped Coulomb interactions, which indicates that the value of the ice-water interfacial free energy is determined predominantly by the short-range packing interaction between water molecules. We also observe a strong linear correlation between the interfacial free energy and the melting temperature of different water models.
More Related Videos
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Related Concept Videos
Intermolecular Forces
Intermolecular Forces
Aqueous Solutions and Heats of Hydration
When ionic compounds dissolve in water, the ions in the solid separate and disperse uniformly throughout the solution because water molecules surround and solvate the ions, reducing the strong electrostatic forces between them. This process...
Solubility Equilibria: Ionic Product of Water
The ionic product of water varies with temperature, and its value is 1.0 x 10−14 at standard experimental conditions. Per Le...
Van der Waals Interactions
Electrochemical Systems