Observations of high-density ferroelectric ordered water in kaolinite trenches using Monte Carlo simulations.

ABSTRACT

Grand canonical Monte Carlo simulations are employed to investigate the structure of water adsorbed on kaolinite surfaces with trenchlike defects. The results obtained for two water models (SPC/E and TIP5P-E) at 235 K are essentially the same. Calculation of water density profiles in all three dimensions shows that a dense ordered state is present in our trench systems. The narrowest trenches have the highest water density and display clearly layered structures along the width and depth of a trench. The water within a trench shows distinct proton order and is strongly ferroelectric. These ordered structures might be important in the initial stages of nucleation and growth of ice on kaolinite surfaces.