--- trunk/iceiPaper/iceiPaper.tex 2004/09/16 21:38:10 1469 +++ trunk/iceiPaper/iceiPaper.tex 2004/09/16 23:40:02 1470 @@ -463,13 +463,20 @@ i} at a temperature of 77K. We will leave it to our e non-polar molecules. Figs. \ref{fig:gofr} and \ref{fig:sofq} contain our predictions for both the pair distribution function ($g_{OO}(r)$) and the structure factor ($S(\vec{q})$ for ice $I_c$ and for ice-{\it -i} at a temperature of 77K. We will leave it to our experimental -colleagues to determine whether this ice polymorph is named -appropriately or if it should be promoted to Ice-0. +i} at a temperature of 77K. In a quick comparison of the predicted +S(q) for Ice-{\it i} and experimental studies of amorphous solid +water, it is possible that some of the ``spurious'' peaks that could +not be assigned in HDA could correspond to peaks labeled in this +S(q).\cite{Bizid87} It should be noted that there is typically poor +agreement on crystal densities between simulation and experiment, so +such peak comparisons should be made with caution. We will leave it +to our experimental colleagues to determine whether this ice polymorph +is named appropriately or if it should be promoted to Ice-0. \begin{figure} \includegraphics[width=\linewidth]{iceGofr.eps} -\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.} +\caption{Radial distribution functions of Ice-{\it i} and ice $I_c$ +calculated from from simulations of the SSD/RF water model at 77 K.} \label{fig:gofr} \end{figure} @@ -477,8 +484,10 @@ instrument function (0.075 \AA$^{-1}$ width) to compen \includegraphics[width=\linewidth]{sofq.eps} \caption{Predicted structure factors for Ice-{\it i} and ice $I_c$ at 77 K. The raw structure factors have been convoluted with a gaussian -instrument function (0.075 \AA$^{-1}$ width) to compensate -for the trunction effects in our finite size simulations.} +instrument function (0.075 \AA$^{-1}$ width) to compensate for the +trunction effects in our finite size simulations. The labeled peaks +compared favorably with ``spurious'' peaks observed in experimental +studies of amorphous solid water.\cite{Bizid87}} \label{fig:sofq} \end{figure}