--- trunk/iceiPaper/iceiPaper.tex 2004/09/20 17:38:19 1478 +++ trunk/iceiPaper/iceiPaper.tex 2004/09/20 20:57:46 1479 @@ -484,34 +484,30 @@ and the structure factor ($S(\vec{q})$ for ice $I_c$ a deposition environments, and in clathrate structures involving small 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. In our initial 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 an early report on high-density amorphous -(HDA) ice 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 make the final determination on -whether this ice polymorph is named appropriately (i.e. with an -imaginary number) or if it can be promoted to Ice-0. +and the structure factor ($S(\vec{q})$ for ice $I_h$, $I_c$, and for +ice-{\it i} at a temperature of 77K. In studies of the high and low +density forms of amorphous ice, ``spurious'' diffraction peaks have +been observed experimentally.\cite{Bizid87} It is possible that a +variant of Ice-{\it i} could explain some of this behavior; however, +we will leave it to our experimental colleagues to make the final +determination on whether this ice polymorph is named appropriately +(i.e. with an imaginary number) or if it can be promoted to Ice-0. \begin{figure} \includegraphics[width=\linewidth]{iceGofr.eps} -\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.} +\caption{Radial distribution functions of ice $I_h$, $I_c$, +Ice-{\it i}, and Ice-{\it i}$^\prime$ calculated from from simulations +of the SSD/RF water model at 77 K.} \label{fig:gofr} \end{figure} \begin{figure} \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. The labeled peaks -compared favorably with ``spurious'' peaks observed in experimental -studies of amorphous solid water.\cite{Bizid87}} +\caption{Predicted structure factors for ice $I_h$, $I_c$, Ice-{\it i}, + and Ice-{\it i}$^\prime$ 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.} \label{fig:sofq} \end{figure}