--- trunk/fennellDissertation/waterChapter.tex	2006/08/29 00:40:05	2979
+++ trunk/fennellDissertation/waterChapter.tex	2006/08/29 02:18:08	2980
@@ -458,7 +458,8 @@ correlation values below 0.5 and black areas have valu
 \begin{figure}
 \centering
 \includegraphics[width=2.5in]{./figures/corrDiag.pdf} 
-\caption{ An illustration of angles involved in the correlations observed in figure \ref{fig:contour}.}
+\caption{ An illustration of angles involved in the correlations 
+observed in figure \ref{fig:contour}.}
 \label{fig:corrAngle}
 \end{figure}
 
@@ -897,7 +898,8 @@ properties change.
 properties change.
 
 \begin{table}
-\caption{PROPERTIES OF SSD/RF WHEN USING DIFFERENT ELECTROSTATIC CORRECTION METHODS}
+\caption{PROPERTIES OF SSD/RF WHEN USING DIFFERENT ELECTROSTATIC 
+CORRECTION METHODS}
 \footnotesize
 \centering
 \begin{tabular}{ llccc } 
@@ -917,19 +919,41 @@ $\tau_2$ & (ps) & 3.2(2) & 2.45(7) & 2.3 \cite{Krynick
 \end{tabular}
 \label{tab:dampedSSDRF}
 \end{table}
+
+The properties shown in table \ref{tab:dampedSSDRF} compare
+surprisingly well. The average density shows a modest increase when
+using damped electrostatics in place of the reaction field. This comes
+about because we neglect the pressure effect due to the surroundings
+outside of the cuttoff, instead relying on screening effects to
+neutralize electrostatic interactions at long distances. The $C_p$
+also shows a slight increase, indicating greater fluctuation in the
+enthalpy at constant pressure. The only other differences between the
+damped and reaction field results are the dipole reorientational time
+constants, $\tau_1$ and $\tau_2$. When using damped electrostatics,
+the water molecules relax more quickly and are almost identical to the
+experimental values. These results indicate that not only is it
+reasonable to use damped electrostatics with SSD/RF, it is recommended
+if capturing realistic dynamics is of primary importance. This is an
+encouraging result because of the more varied applicability of damping
+over the reaction field technique. Rather than be limited to
+homogeneous systems, SSD/RF can be used effectively with mixed
+systems, such as dissolved ions, small organic molecules, or even
+proteins.
 
 In addition to the properties tabulated in table
-\ref{tab:dampedSSDRF}, we calculated the static dielectric constant 
+\ref{tab:dampedSSDRF}, we calculated the static dielectric constant
 from a 5ns simulation of SSD/RF using the damped electrostatics. The
 resulting value of 82.6(6) compares very favorably with the
 experimental value of 78.3.\cite{Malmberg56} This value is closer to
 the experimental value than what was expected according to figure
 \ref{fig:dielectricMap}, raising some questions as to the accuracy of
-the visual contours in the figure. This simply enforces the
-qualitative nature of contour plotting.
+the visual contours in the figure. This highlights the qualitative
+nature of contour plotting.
 
 \section{Tetrahedrally Restructured Elongated Dipole (TRED) Water Model}
 
+The SSD/RF model works well with damped electrostatics, but because of its point multipole character, there is no charge neutralization correction at $R_\textrm{c}$. This has the effect of increasing the density, since there is no consideration of the ``surroundings''. 
+
 \begin{table}
 \caption{PROPERTIES OF TRED COMPARED WITH SSD/RF AND EXPERIMENT}
 \footnotesize
@@ -940,15 +964,15 @@ $\rho$ & (g cm$^{-3}$) & 1.004(4) & 0.996(4) & 0.997 \
 & & SSD/RF & TRED & Experiment [Ref.]\\
 & & $\alpha = 0.2125$\AA$^{-1}$ & $\alpha = 0.2125$\AA$^{-1}$ & \\
 \midrule
-$\rho$ & (g cm$^{-3}$) & 1.004(4) & 0.996(4) & 0.997 \cite{CRC80}\\
-$C_p$ & (cal mol$^{-1}$ K$^{-1}$) & 27(1) & & 18.005 \cite{Wagner02} \\
+$\rho$ & (g cm$^{-3}$) & 1.004(4) & 0.995(5) & 0.997 \cite{CRC80}\\
+$C_p$ & (cal mol$^{-1}$ K$^{-1}$) & 27(1) & 23(1) & 18.005 \cite{Wagner02} \\
 $D$ & ($10^{-5}$ cm$^2$ s$^{-1}$) & 2.33(2) & 2.30(5) & 2.299 \cite{Mills73}\\
 $n_C$ & & 4.4 & 5.3 & 4.7 \cite{Hura00}\\ 
 $n_H$ & & 3.7 & 4.1 & 3.5 \cite{Soper86}\\
 $\tau_1$ & (ps) & 5.86(8) & 6.0(1) & 5.7 \cite{Eisenberg69}\\
 $\tau_2$ & (ps) & 2.45(7) & 2.49(5) & 2.3 \cite{Krynicki66}\\
-$\epsilon_0$ & & 82.6(6) & & 78.3 \cite{Malmberg56}\\
-$\tau_D$ & (ps) & & & 8.2(4) \cite{Kindt96}\\
+$\epsilon_0$ & & 82.6(6) & 83(1) & 78.3 \cite{Malmberg56}\\
+$\tau_D$ & (ps) & 9.1(2) & 10.6(3) & 8.2(4) \cite{Kindt96}\\
 \bottomrule
 \end{tabular}
 \label{tab:tredProps}
