| 463 |
|
non-polar molecules. Figs. \ref{fig:gofr} and \ref{fig:sofq} contain |
| 464 |
|
our predictions for both the pair distribution function ($g_{OO}(r)$) |
| 465 |
|
and the structure factor ($S(\vec{q})$ for ice $I_c$ and for ice-{\it |
| 466 |
< |
i} at a temperature of 77K. We will leave it to our experimental |
| 467 |
< |
colleagues to determine whether this ice polymorph is named |
| 468 |
< |
appropriately or if it should be promoted to Ice-0. |
| 466 |
> |
i} at a temperature of 77K. In a quick comparison of the predicted |
| 467 |
> |
S(q) for Ice-{\it i} and experimental studies of amorphous solid |
| 468 |
> |
water, it is possible that some of the ``spurious'' peaks that could |
| 469 |
> |
not be assigned in HDA could correspond to peaks labeled in this |
| 470 |
> |
S(q).\cite{Bizid87} It should be noted that there is typically poor |
| 471 |
> |
agreement on crystal densities between simulation and experiment, so |
| 472 |
> |
such peak comparisons should be made with caution. We will leave it |
| 473 |
> |
to our experimental colleagues to determine whether this ice polymorph |
| 474 |
> |
is named appropriately or if it should be promoted to Ice-0. |
| 475 |
|
|
| 476 |
|
\begin{figure} |
| 477 |
|
\includegraphics[width=\linewidth]{iceGofr.eps} |
| 478 |
< |
\caption{Radial distribution functions of (A) Ice-{\it i} and (B) ice $I_c$ at 77 K from simulations of the SSD/RF water model.} |
| 478 |
> |
\caption{Radial distribution functions of Ice-{\it i} and ice $I_c$ |
| 479 |
> |
calculated from from simulations of the SSD/RF water model at 77 K.} |
| 480 |
|
\label{fig:gofr} |
| 481 |
|
\end{figure} |
| 482 |
|
|
| 484 |
|
\includegraphics[width=\linewidth]{sofq.eps} |
| 485 |
|
\caption{Predicted structure factors for Ice-{\it i} and ice $I_c$ at |
| 486 |
|
77 K. The raw structure factors have been convoluted with a gaussian |
| 487 |
< |
instrument function (0.075 \AA$^{-1}$ width) to compensate |
| 488 |
< |
for the trunction effects in our finite size simulations.} |
| 487 |
> |
instrument function (0.075 \AA$^{-1}$ width) to compensate for the |
| 488 |
> |
trunction effects in our finite size simulations. The labeled peaks |
| 489 |
> |
compared favorably with ``spurious'' peaks observed in experimental |
| 490 |
> |
studies of amorphous solid water.\cite{Bizid87}} |
| 491 |
|
\label{fig:sofq} |
| 492 |
|
\end{figure} |
| 493 |
|
|
