A Monte Carlo simulation study on the wetting behavior of water on graphite surface

TL;DR

This study uses grand canonical Monte Carlo simulations to analyze water's wetting transition on graphite, identifying transition and critical temperatures, and confirming the first-order nature of the transition.

Contribution

It provides detailed methodology and results on water wetting behavior on graphite, including temperature ranges and transition characteristics, using advanced simulation techniques.

Findings

Wetting transition occurs at 475-480 K.

Prewetting critical temperature is 505-510 K.

Transition is first order, with coexistence of stable and metastable states.

Abstract

This paper is an expanded edition of the rapid communication published several years ago by the author (Phys. Rev. B, v76, 041402(R), 2007) on the simulation of wetting transition of water on graphite, aiming to provide more details on the methodology, parameters, and results of the study which might be of interest to certain readers. We calculate adsorption isotherms of water on graphite using grand canonical Monte Carlo simulations combined with multiple histogram reweighting, 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. Our results show that wetting transition of water on graphite occurs at 475-480 K, and the prewetting critical temperature lies in the range of 505-510 K. The calculated wetting transition temperature agrees quantitatively with a previously predicted value using a simple model. The observation of the coexistence of stable and metastable states at temperatures between the wetting transition temperature and prewetting critical temperature indicates that the transition is first order.