285 |
|
|
286 |
|
\begin{table*} |
287 |
|
\begin{minipage}{\linewidth} |
288 |
– |
\renewcommand{\thefootnote}{\thempfootnote} |
288 |
|
\begin{center} |
289 |
+ |
|
290 |
|
\caption{Calculated free energies for several ice polymorphs with a |
291 |
|
variety of common water models. All calculations used a cutoff radius |
292 |
|
of 9 \AA\ and were performed at 200 K and $\sim$1 atm. Units are |
293 |
< |
kcal/mol. Calculated error of the final digits is in parentheses. *Ice |
294 |
< |
$I_c$ rapidly converts to a liquid at 200 K with the SSD/RF model.} |
295 |
< |
\begin{tabular}{ l c c c c } |
293 |
> |
kcal/mol. Calculated error of the final digits is in |
294 |
> |
parentheses. $^{*}$Ice $I_c$ rapidly converts to a liquid at 200 K |
295 |
> |
with the SSD/RF model.} |
296 |
> |
|
297 |
> |
\begin{tabular}{lcccc} |
298 |
|
\hline |
299 |
|
Water Model & $I_h$ & $I_c$ & B & Ice-{\it i}\\ |
300 |
|
\hline |
303 |
|
TIP5P & -11.85(3) & -11.86(2) & -11.96(2) & -12.29(2)\\ |
304 |
|
SPC/E & -12.67(2) & -12.96(2) & -13.25(3) & -13.55(2)\\ |
305 |
|
SSD/E & -11.27(2) & -11.19(4) & -12.09(2) & -12.54(2)\\ |
306 |
< |
SSD/RF & -11.51(2) & NA* & -12.08(3) & -12.29(2)\\ |
306 |
> |
SSD/RF & -11.51(2) & NA$^{*}$ & -12.08(3) & -12.29(2)\\ |
307 |
|
\end{tabular} |
308 |
|
\label{freeEnergy} |
309 |
|
\end{center} |
348 |
|
|
349 |
|
\begin{table*} |
350 |
|
\begin{minipage}{\linewidth} |
349 |
– |
\renewcommand{\thefootnote}{\thempfootnote} |
351 |
|
\begin{center} |
352 |
+ |
|
353 |
|
\caption{Melting ($T_m$), boiling ($T_b$), and sublimation ($T_s$) |
354 |
|
temperatures at 1 atm for several common water models compared with |
355 |
|
experiment. The $T_m$ and $T_s$ values from simulation correspond to a |
356 |
|
transition between Ice-{\it i} (or Ice-{\it i}$^\prime$) and the |
357 |
|
liquid or gas state.} |
358 |
< |
\begin{tabular}{ l c c c c c c c } |
358 |
> |
|
359 |
> |
\begin{tabular}{lccccccc} |
360 |
|
\hline |
361 |
< |
Equilibria Point & TIP3P & TIP4P & TIP5P & SPC/E & SSD/E & SSD/RF & Exp.\\ |
361 |
> |
Equilibrium Point & TIP3P & TIP4P & TIP5P & SPC/E & SSD/E & SSD/RF & Exp.\\ |
362 |
|
\hline |
363 |
|
$T_m$ (K) & 269(4) & 266(5) & 271(4) & 296(3) & - & 278(4) & 273\\ |
364 |
|
$T_b$ (K) & 357(2) & 354(2) & 337(2) & 396(2) & - & 348(2) & 373\\ |
443 |
|
|
444 |
|
\begin{table*} |
445 |
|
\begin{minipage}{\linewidth} |
443 |
– |
\renewcommand{\thefootnote}{\thempfootnote} |
446 |
|
\begin{center} |
447 |
+ |
|
448 |
|
\caption{The free energy of the studied ice polymorphs after applying |
449 |
|
the energy difference attributed to the inclusion of the PME |
450 |
|
long-range interaction correction. Units are kcal/mol.} |
451 |
< |
\begin{tabular}{ l c c c c } |
451 |
> |
|
452 |
> |
\begin{tabular}{ccccc} |
453 |
|
\hline |
454 |
< |
\ \ Water Model \ \ & \ \ \ \ \ $I_h$ \ \ & \ \ \ \ \ $I_c$ \ \ & \ \quad \ \ \ \ B \ \ & \ \ \ \ \ Ice-{\it i} \ \ \\ |
454 |
> |
Water Model & $I_h$ & $I_c$ & B & Ice-{\it i} \\ |
455 |
|
\hline |
456 |
< |
TIP3P & -11.53(2) & -11.24(3) & -11.51(3) & -11.67(3)\\ |
457 |
< |
SPC/E & -12.77(2) & -12.92(2) & -12.96(3) & -13.02(2)\\ |
456 |
> |
TIP3P & -11.53(2) & -11.24(3) & -11.51(3) & -11.67(3) \\ |
457 |
> |
SPC/E & -12.77(2) & -12.92(2) & -12.96(3) & -13.02(2) \\ |
458 |
|
\end{tabular} |
459 |
|
\label{pmeShift} |
460 |
|
\end{center} |