Wetting transition of water on graphite: Monte Carlo simulations

Abstract

We report evidence observed from molecular simulations for the first-order wetting transition of water on a solid surface. Based on the empirical potentials of SPC/E for water, the 10-4-3 van der Waals model, and a recently developed induction and multipolar potential for water and graphite, we show through a series of Monte Carlo simulations that the first-order wetting transition of water on graphite occurs at $475--480\phantom{\rule{0.3em}{0ex}}\mathrm{K}$, and the prewetting critical temperature lies in the range $505--510\phantom{\rule{0.3em}{0ex}}\mathrm{K}$. The calculated wetting transition temperature agrees quantitatively with that predicted previously using a simple model.