Title | Observations of High-Density Ferroelectric Ordered Water in Kaolinite Trenches using Monte Carlo Simulations. |
Publication Type | Journal Article |
Year of Publication | 2010 |
Authors | Croteau, T, Bertram, AK, Patey, GN |
Journal | Journal of Physical Chemistry A |
Volume | 114 |
Pagination | 8396 - 8405 |
Date Published | 2010/// |
ISBN Number | 1089-5639 |
Keywords | structure 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)] |
