| 45 |
|
known low-pressure ice structures under all of these water models. |
| 46 |
|
Additionally, potential truncation was shown to have an effect on the |
| 47 |
|
calculated free energies, and can result in altered free energy |
| 48 |
< |
landscapes. Structure factor for the new crystal were generated and |
| 49 |
< |
we await experimental confirmation of the existence of this new |
| 50 |
< |
polymorph. |
| 48 |
> |
landscapes. Structure factor predictions for the new crystal were |
| 49 |
> |
generated and we await experimental confirmation of the existence of |
| 50 |
> |
this new polymorph. |
| 51 |
|
\end{abstract} |
| 52 |
|
|
| 53 |
|
%\narrowtext |
| 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 |
| 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. |
| 146 |
> |
distortion of proton ordered Ice-{\it i}$^\prime$ that converts the |
| 147 |
> |
normally square tetramer into a rhombus with alternating approximately |
| 148 |
> |
85 and 95 degree angles. The degree of this distortion is model |
| 149 |
> |
dependent and significant enough to split the tetramer diagonal |
| 150 |
> |
location peak in the radial distribution function. |
| 151 |
|
|
| 152 |
|
\section{Methods} |
| 153 |
|
|
