| 118 |
|
\begin{figure} |
| 119 |
|
\includegraphics[width=\linewidth]{orderedIcei.eps} |
| 120 |
|
\caption{Image of a proton ordered crystal of Ice-{\it i} looking |
| 121 |
< |
down the (001) crystal face. The rows of water tetramers surrounded by |
| 122 |
< |
octagonal pores leads to a crystal structure that is significantly |
| 121 |
> |
down the (001) crystal face. The rows of water tetramers surrounded |
| 122 |
> |
by octagonal pores leads to a crystal structure that is significantly |
| 123 |
|
less dense than ice $I_h$.} |
| 124 |
|
\label{protOrder} |
| 125 |
|
\end{figure} |
| 231 |
|
\caption{Possible orientational motions for a restrained molecule. |
| 232 |
|
$\theta$ angles correspond to displacement from the body-frame {\it |
| 233 |
|
z}-axis, while $\omega$ angles correspond to rotation about the |
| 234 |
< |
body-frame {\it z}-axis. $K_\theta$ and $K_\omega$ are spring |
| 234 |
> |
body-frame {\it z}-axis. $K_\theta$ and $K_\omega$ are spring |
| 235 |
|
constants for the harmonic springs restraining motion in the $\theta$ |
| 236 |
|
and $\omega$ directions.} |
| 237 |
|
\label{waterSpring} |
| 293 |
|
\begin{center} |
| 294 |
|
|
| 295 |
|
\caption{Calculated free energies for several ice polymorphs with a |
| 296 |
< |
variety of common water models. All calculations used a cutoff radius |
| 297 |
< |
of 9 \AA\ and were performed at 200 K and $\sim$1 atm. Units are |
| 298 |
< |
kcal/mol. Calculated error of the final digits is in parentheses.} |
| 296 |
> |
variety of common water models. All calculations used a cutoff radius |
| 297 |
> |
of 9 \AA\ and were performed at 200 K and $\sim$1 atm. Units are |
| 298 |
> |
kcal/mol. Calculated error of the final digits is in parentheses.} |
| 299 |
|
|
| 300 |
|
\begin{tabular}{lcccc} |
| 301 |
|
\hline |
| 406 |
|
cutoff radius and show some degree of converge at large cutoff radii. |
| 407 |
|
Inclusion of a long-range correction reduces the cutoff radius |
| 408 |
|
dependence of the free energy for all the models. Data for ice I$_c$ |
| 409 |
< |
with TIP3P using 12 and 13.5 \AA\ cutoff radii were omitted being that |
| 410 |
< |
the crystal was prone to distortion and melting at 200 K.} |
| 409 |
> |
with TIP3P using both 12 and 13.5 \AA\ cutoffs were omitted because |
| 410 |
> |
the crystal was prone to distortion and melting at 200 K. Ice-{\it |
| 411 |
> |
i}$^\prime$ is the form of Ice-{\it i} used in the SPC/E simulations.} |
| 412 |
|
\label{incCutoff} |
| 413 |
|
\end{figure} |
| 414 |
|
|
