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Observations of High-Density Ferroelectric Ordered Water in Kaolinite Trenches using Monte Carlo Simulations.

TitleObservations of High-Density Ferroelectric Ordered Water in Kaolinite Trenches using Monte Carlo Simulations.
Publication TypeJournal Article
Year of Publication2010
AuthorsCroteau, T, Bertram, AK, Patey, GN
JournalJournal of Physical Chemistry A
Volume114
Pagination8396 - 8405
Date Published2010///
ISBN Number1089-5639
Keywordsstructure water kaolinite surface trenchlike defect
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. Calcn. of water d. profiles in all three dimensions shows that a dense ordered state is present in our trench systems. The narrowest trenches have the highest water d. 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 ferroelec. These ordered structures might be important in the initial stages of nucleation and growth of ice on kaolinite surfaces. [on SciFinder(R)]