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\begin{figure*} |
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|
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\includegraphics[width=4in]{iCrystal.eps} |
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\caption{(A) Unit cell for Ice-{\it i}, (B) Ice-{\it i}$^\prime$, |
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and (C) a rendering of a proton ordered crystal of Ice-{\it i} looking |
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down the (001) crystal face. In the unit cells, the spheres represent |
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the center-of-mass locations of the water molecules. The $a$ to $c$ |
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ratios for Ice-{\it i} and Ice-{\it i}$^\prime$ are given by |
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$a:2.1214c$ and $a:1.785c$ respectively. The presence of large |
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octagonal pores in both crystal forms lead to a polymorph that is less |
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dense than ice $I_h$.} |
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\label{iCrystal} |
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\end{figure*} |
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\efloatseparator |
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|
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\begin{figure*} |
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|
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\includegraphics[width=\linewidth]{tp3PhaseDia.eps} |
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\caption{Phase diagram for the TIP3P water model in the low pressure |
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regime. The displayed $T_m$ and $T_b$ values are good predictions of |
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the experimental values; however, the solid phases shown are not the |
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experimentally observed forms. Both cubic and hexagonal ice $I$ are |
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higher in energy and don't appear in the phase diagram.} |
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\label{tp3PhaseDia} |
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\end{figure*} |
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\efloatseparator |
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|
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\begin{figure*} |
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|
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\includegraphics[width=\linewidth]{cutoffChange.eps} |
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\caption{Free energy as a function of cutoff radius for SSD/E, TIP3P, |
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SPC/E, SSD/RF with a reaction field, and the TIP3P and SPC/E models |
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with an added Ewald correction term. Error for the larger cutoff |
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points is equivalent to that observed at 9.0\AA\ (see Table |
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\ref{freeEnergy}). Data for ice I$_c$ with TIP3P using both 12 and |
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13.5 \AA\ cutoffs were omitted because the crystal was prone to |
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distortion and melting at 200 K. Ice-{\it i}$^\prime$ is the form of |
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Ice-{\it i} used in the SPC/E simulations.} |
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\label{incCutoff} |
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\end{figure*} |
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\efloatseparator |
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