Application of the interface potential approach to calculate the wetting properties of a water model system

Abstract

The interface potential approach is used to compute the interfacial properties of a model system consisting of SPC/E water at a structureless non-polar surface. Both the spreading and drying versions of the method, in which one focuses on the growth of a thin liquid and vapour film from the surface, respectively, are employed. We examine the substrate strength dependence of interfacial properties, including the spreading and drying coefficients, contact angle and liquid–vapour surface tension at temperatures between 300 and 500 K as well as the temperature dependence of these properties at various substrate strengths. Two schemes are used to handle electrostatic interactions. In the first, the Coulomb potential is simply truncated, and in the second, Ewald summations are used to compute long-range electrostatic interactions. We find that the two schemes provide quantitatively different, but qualitatively consistent results.

Keywords::

• wetting
• interface potential
• water
• Monte Carlo simulation

Acknowledgements

The authors gratefully acknowledge the financial support of the National Science Foundation (Grant No. CHE-1012356). Computational resources were provided in part by the University at Buffalo Center for Computational Research and the Rensselaer Polytechnic Institute Computational Center for Nanotechnology Innovations.