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 |
142 |
|
was used in calculations involving SPC/E, TIP4P, and TIP5P. The unit |
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 unit |
146 |
< |
cell distortion of Ice-{\it i}$^\prime$ that converts the normally |
147 |
< |
square tetramer into a rhombus with alternating 85 and 95 degree |
148 |
< |
angles. The degree of this distortion is model dependent and |
149 |
< |
significant enough to split the tetramer diagonal location peak in the |
150 |
< |
radial distibution function. |
145 |
> |
compressed along the other two faces. There is typically a small |
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 distibution function. |
151 |
|
|
152 |
|
\section{Methods} |
153 |
|
|