484 |
|
deposition environments, and in clathrate structures involving small |
485 |
|
non-polar molecules. Figs. \ref{fig:gofr} and \ref{fig:sofq} contain |
486 |
|
our predictions for both the pair distribution function ($g_{OO}(r)$) |
487 |
< |
and the structure factor ($S(\vec{q})$ for ice $I_c$ and for ice-{\it |
488 |
< |
i} at a temperature of 77K. In our initial comparison of the |
489 |
< |
predicted S(q) for Ice-{\it i} and experimental studies of amorphous |
490 |
< |
solid water, it is possible that some of the ``spurious'' peaks that |
491 |
< |
could not be assigned in an early report on high-density amorphous |
492 |
< |
(HDA) ice could correspond to peaks labeled in this |
493 |
< |
S(q).\cite{Bizid87} It should be noted that there is typically poor |
494 |
< |
agreement on crystal densities between simulation and experiment, so |
495 |
< |
such peak comparisons should be made with caution. We will leave it |
496 |
< |
to our experimental colleagues to make the final determination on |
497 |
< |
whether this ice polymorph is named appropriately (i.e. with an |
498 |
< |
imaginary number) or if it can be promoted to Ice-0. |
487 |
> |
and the structure factor ($S(\vec{q})$ for ice $I_h$, $I_c$, and for |
488 |
> |
ice-{\it i} at a temperature of 77K. In studies of the high and low |
489 |
> |
density forms of amorphous ice, ``spurious'' diffraction peaks have |
490 |
> |
been observed experimentally.\cite{Bizid87} It is possible that a |
491 |
> |
variant of Ice-{\it i} could explain some of this behavior; however, |
492 |
> |
we will leave it to our experimental colleagues to make the final |
493 |
> |
determination on whether this ice polymorph is named appropriately |
494 |
> |
(i.e. with an imaginary number) or if it can be promoted to Ice-0. |
495 |
|
|
496 |
|
\begin{figure} |
497 |
|
\includegraphics[width=\linewidth]{iceGofr.eps} |
498 |
< |
\caption{Radial distribution functions of Ice-{\it i} and ice $I_c$ |
499 |
< |
calculated from from simulations of the SSD/RF water model at 77 K.} |
498 |
> |
\caption{Radial distribution functions of ice $I_h$, $I_c$, |
499 |
> |
Ice-{\it i}, and Ice-{\it i}$^\prime$ calculated from from simulations |
500 |
> |
of the SSD/RF water model at 77 K.} |
501 |
|
\label{fig:gofr} |
502 |
|
\end{figure} |
503 |
|
|
504 |
|
\begin{figure} |
505 |
|
\includegraphics[width=\linewidth]{sofq.eps} |
506 |
< |
\caption{Predicted structure factors for Ice-{\it i} and ice $I_c$ at |
507 |
< |
77 K. The raw structure factors have been convoluted with a gaussian |
508 |
< |
instrument function (0.075 \AA$^{-1}$ width) to compensate for the |
509 |
< |
trunction effects in our finite size simulations. The labeled peaks |
510 |
< |
compared favorably with ``spurious'' peaks observed in experimental |
514 |
< |
studies of amorphous solid water.\cite{Bizid87}} |
506 |
> |
\caption{Predicted structure factors for ice $I_h$, $I_c$, Ice-{\it i}, |
507 |
> |
and Ice-{\it i}$^\prime$ at 77 K. The raw structure factors have |
508 |
> |
been convoluted with a gaussian instrument function (0.075 \AA$^{-1}$ |
509 |
> |
width) to compensate for the trunction effects in our finite size |
510 |
> |
simulations.} |
511 |
|
\label{fig:sofq} |
512 |
|
\end{figure} |
513 |
|
|