title: 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.
authors.affiliation: Department of Chemistry, University of British Columbia, Vancouver, British Columbia, Canada V6T 1Z1.
authors.forename: T
authors.initials: T
authors.lastname: Croteau
authors.forename: A K
authors.initials: AK
authors.lastname: Bertram
authors.forename: G N
authors.initials: GN
authors.lastname: Patey