IV. CONCLUSIONS
In summary, we report the first simulation study of the wetting transition of water on graphite surface. The wetting transition temperature calculated from GCMC simulations is 475-480 K, and the presetting critical temperature is 505-510 K. The wetting transition is first order. The simulation results in this work agrees well with the prediction by the CCST model, although the CCST model is designed on the basis of the simple fluids such as inert gases. Finally, we point out that the wetting temperature and prewetting critical temperature calculated in this work depends on the accuracy of the water potential employed.
Improvement in the predictions may be made if more accurate water potential is available. Future investigations can be performed by including the corrugation of graphite surface, the finite size effect of the system, and by using the more robust simulation techniques such as the one proposed by Errington [31]. Experimental search for the predicted wetting behavior is also warranted.
Acknowledgments
The author thanks Peter T. Cummings and Milton W. Cole for many helpful discussions throughout this work.This research was conducted at the Center for NanophaseMaterials Sciences, which is sponsored at Oak Ridge National Laboratory by the Division of Scientific User Facilities, U.S. Department of Energy