20 |
|
|
21 |
|
\begin{document} |
22 |
|
|
23 |
< |
\title{Ice-{\it i}: a simulation-predicted ice polymorph which is more |
24 |
< |
stable than Ice $I_h$ for point-charge and point-dipole water models} |
23 |
> |
\title{Free Energy Analysis of Simulated Ice Polymorphs Using Simple |
24 |
> |
Dipolar and Charge Based Water Models} |
25 |
|
|
26 |
|
\author{Christopher J. Fennell and J. Daniel Gezelter \\ |
27 |
|
Department of Chemistry and Biochemistry\\ University of Notre Dame\\ |
457 |
|
studied assumes the role of the preferred polymorph under different |
458 |
|
cutoff conditions. The inclusion of the Ewald correction flattens and |
459 |
|
narrows the sequences of free energies so much that they often overlap |
460 |
< |
within error, indicating that other conditions, such as cell volume in |
461 |
< |
microcanonical simulations, can influence the chosen polymorph upon |
462 |
< |
crystallization. All of these results support the finding that the |
463 |
< |
Ice-{\it i} polymorph is a stable crystal structure that should be |
464 |
< |
considered when studying the phase behavior of water models. |
460 |
> |
within error (see Table \ref{spcecut}), indicating that other |
461 |
> |
conditions, such as cell volume in microcanonical simulations, can |
462 |
> |
influence the chosen polymorph upon crystallization. All of these |
463 |
> |
results support the finding that the Ice-{\it i} polymorph is a stable |
464 |
> |
crystal structure that should be considered when studying the phase |
465 |
> |
behavior of water models. |
466 |
|
|
467 |
|
\begin{table*} |
468 |
|
\begin{minipage}{\linewidth} |
474 |
|
|
475 |
|
\begin{tabular}{ccccc} |
476 |
|
\hline |
477 |
< |
Cutoff (\AA) & $I_h$ & $I_c$ & B & Ice-{\it i} \\ |
477 |
> |
Cutoff (\AA) & $I_h$ & $I_c$ & B & Ice-{\it i} \\ |
478 |
|
\hline |
479 |
|
9.0 & -12.98(2) & -13.00(2) & -12.97(3) & -13.02(2) \\ |
480 |
|
10.5 & -13.13(3) & -13.09(4) & -13.17(3) & -13.11(2) \\ |
482 |
|
13.5 & -13.02(2) & -13.02(2) & -13.08(2) & -13.07(2) \\ |
483 |
|
15.0 & -13.11(4) & -12.97(2) & -13.09(2) & -12.95(2) \\ |
484 |
|
\end{tabular} |
485 |
< |
\label{pmeShift} |
485 |
> |
\label{spcecut} |
486 |
|
\end{center} |
487 |
|
\end{minipage} |
488 |
|
\end{table*} |