| 105 |
|
|
| 106 |
|
\begin{figure} |
| 107 |
|
\includegraphics[width=\linewidth]{unitCell.eps} |
| 108 |
< |
\caption{Unit cells for (A) Ice-{\it i} and (B) Ice-$i^\prime$, the |
| 109 |
< |
elongated variant of Ice-{\it i}. The spheres represent the |
| 108 |
> |
\caption{Unit cells for (A) Ice-{\it i} and (B) Ice-{\it i}$^\prime$, |
| 109 |
> |
the elongated variant of Ice-{\it i}. The spheres represent the |
| 110 |
|
center-of-mass locations of the water molecules. The $a$ to $c$ |
| 111 |
|
ratios for Ice-{\it i} and Ice-{\it i}$^\prime$ are given by |
| 112 |
|
$a:2.1214c$ and $a:1.7850c$ respectively.} |
| 138 |
|
from which Ice-{\it i} was crystallized (SSD/E) in addition to several |
| 139 |
|
common water models (TIP3P, TIP4P, TIP5P, and SPC/E) and a reaction |
| 140 |
|
field parametrized single point dipole water model (SSD/RF). It should |
| 141 |
< |
be noted that a second version of Ice-{\it i} (Ice-$i^\prime$) was |
| 142 |
< |
used in calculations involving SPC/E, TIP4P, and TIP5P. The unit cell |
| 143 |
< |
of this crystal (Fig. \ref{iceiCell}B) is similar to the Ice-{\it i} |
| 144 |
< |
unit it is extended in the direction of the (001) face and compressed |
| 145 |
< |
along the other two faces. There is typically a small unit cell |
| 146 |
< |
distortion of Ice-{\it i}$^\prime$ that converts the normally square |
| 147 |
< |
tetramer into a rhombus with alternating 85 and 95 degree angles. The |
| 148 |
< |
degree of this distortion is model dependent and significant enough to |
| 149 |
< |
split the tetramer diagonal location peak in the radial distibution |
| 150 |
< |
function. |
| 141 |
> |
be noted that a second version of Ice-{\it i} (Ice-{\it i}$^\prime$) |
| 142 |
> |
was used in calculations involving SPC/E, TIP4P, and TIP5P. The unit |
| 143 |
> |
cell of this crystal (Fig. \ref{iceiCell}B) is similar to the Ice-{\it |
| 144 |
> |
i} unit it is extended in the direction of the (001) face and |
| 145 |
> |
compressed along the other two faces. There is typically a small unit |
| 146 |
> |
cell distortion of Ice-{\it i}$^\prime$ that converts the normally |
| 147 |
> |
square tetramer into a rhombus with alternating 85 and 95 degree |
| 148 |
> |
angles. The degree of this distortion is model dependent and |
| 149 |
> |
significant enough to split the tetramer diagonal location peak in the |
| 150 |
> |
radial distibution function. |
| 151 |
|
|
| 152 |
|
\section{Methods} |
| 153 |
|
|
