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\begin{figure} |
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\includegraphics[width=\linewidth]{orderedIcei.eps} |
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\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 |
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|
less dense than ice $I_h$.} |
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\label{protOrder} |
125 |
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\end{figure} |
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\caption{Possible orientational motions for a restrained molecule. |
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$\theta$ angles correspond to displacement from the body-frame {\it |
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|
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 $\theta$ |
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|
and $\omega$ directions.} |
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\label{waterSpring} |
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\begin{center} |
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|
|
295 |
|
\caption{Calculated free energies for several ice polymorphs with a |
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< |
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$1 atm. Units are |
298 |
> |
kcal/mol. Calculated error of the final digits is in parentheses.} |
299 |
|
|
300 |
|
\begin{tabular}{lcccc} |
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|
\hline |
406 |
|
cutoff radius and show some degree of converge at large cutoff radii. |
407 |
|
Inclusion of a long-range correction reduces the cutoff radius |
408 |
|
dependence of the free energy for all the models. Data for ice I$_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} |
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\end{figure} |
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|