| 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)] |
