| 1 |
\contentsline {figure}{\numberline {1}{\ignorespaces (A) Unit cell for Ice-{\it i}, (B) Ice-{\it i}$^\prime $, and (C) a rendering of a proton ordered crystal of Ice-{\it i} looking down the (001) crystal face. In the unit cells, the spheres represent the center-of-mass locations of the water molecules. The $a$ to $c$ ratios for Ice-{\it i} and Ice-{\it i}$^\prime $ are given by $a:2.1214c$ and $a:1.785c$ respectively. The presence of large octagonal pores in both crystal forms lead to a polymorph that is less dense than ice $I_h$.}}{8} |
| 2 |
\contentsline {figure}{\numberline {2}{\ignorespaces Phase diagram for the TIP3P water model in the low pressure regime. The displayed $T_m$ and $T_b$ values are good predictions of the experimental values; however, the solid phases shown are not the experimentally observed forms. Both cubic and hexagonal ice $I$ are higher in energy and don't appear in the phase diagram.}}{9} |
| 3 |
\contentsline {figure}{\numberline {3}{\ignorespaces Free energy as a function of cutoff radius for SSD/E, TIP3P, SPC/E, SSD/RF with a reaction field, and the TIP3P and SPC/E models with an added Ewald correction term. Error for the larger cutoff points is equivalent to that observed at 9.0\r A\ (see Table 1\hbox {}). Data for ice I$_c$ with TIP3P using both 12 and 13.5 \r A\ cutoffs were omitted because the crystal was prone to distortion and melting at 200 K. Ice-{\it i}$^\prime $ is the form of Ice-{\it i} used in the SPC/E simulations.}}{10} |
