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 prewetting critical tem-
perature is 505-510 K. The wetting transition is first or-
der. 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 investiga-
tions 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 Nanophase
Materials Sciences, which is sponsored at Oak Ridge Na-
tional Laboratory by the Division of Scientific User Fa-
cilities, U.S. Department of Energy