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\@writefile{lof}{\contentsline {figure}{\numberline {1}{\ignorespaces Energy conservation using quaternion based integration versus the symplectic step method proposed by Dullweber \emph {et al.} with increasing time step. For each time step, the dotted line is total energy using the symplectic step integrator, and the solid line comes from the quaternion integrator. The larger time step plots are shifted up from the true energy baseline for clarity.}}{3}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {2}{\ignorespaces Density versus temperature for TIP4P\cite {Jorgensen98b}, TIP3P\cite {Jorgensen98b}, SPC/E\cite {Clancy94}, SSD without Reaction Field, SSD, and Experiment\cite {CRC80}. }}{4}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {3}{\ignorespaces Average diffusion coefficient over increasing temperature for SSD, SPC/E\cite {Clancy94}, TIP5P\cite {Jorgensen01}, and Experimental data from Gillen \emph {et al.}\cite {Gillen72}, and from Mills\cite {Mills73}.}}{4}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {4}{\ignorespaces Contour plots of 2D angular g($r$)'s for 512 SSD systems at 100 K (A \& B) and 300 K (C \& D). Contour colors are inverted for clarity: dark areas signify peaks while light areas signify depressions. White areas have g(\emph {r}) values below 0.5 and black areas have values above 1.5.}}{5}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {5}{\ignorespaces Two dimensional illustration of the angles involved in the correlations observed in figure 4\hbox {}.}}{5}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {6}{\ignorespaces Plots comparing experiment\cite {Head-Gordon00_1} with SSD/E and SSD without reaction field (top), as well as SSD/RF and SSD with reaction field turned on (bottom). The insets show the respective first peaks in detail. Solid Line - experiment, dashed line - SSD/E and SSD/RF, and dotted line - SSD (with and without reaction field).}}{7}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {7}{\ignorespaces Isosurfaces of the sticky potential for SSD (left) and SSD/E \& SSD/RF (right). Light areas correspond to the tetrahedral attractive part, and the darker areas correspond to the dipolar repulsive part.}}{7}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {8}{\ignorespaces Comparison of densities calculated with SSD/E to SSD without a reaction field, TIP4P\cite {Jorgensen98b}, TIP3P\cite {Jorgensen98b}, SPC/E\cite {Clancy94}, and Experiment\cite {CRC80}. The upper plot includes error bars, and the calculated results from the other references were removed for clarity.}}{8}} |
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\newlabel{ssdedense}{{8}{8}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {9}{\ignorespaces Comparison of densities calculated with SSD/RF to SSD with a reaction field, TIP4P\cite {Jorgensen98b}, TIP3P\cite {Jorgensen98b}, SPC/E\cite {Clancy94}, and Experiment\cite {CRC80}. The upper plot includes error bars, and the calculated results from the other references were removed for clarity.}}{8}} |
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\newlabel{ssdrfdense}{{9}{8}} |
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\citation{Mills73} |
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\citation{Mills73} |
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\citation{Mills73} |
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\@writefile{lof}{\contentsline {figure}{\numberline {10}{\ignorespaces Plots of the diffusion constants calculated from SSD/E and SSD, both without a reaction field along with experimental results from Gillen \emph {et al.}\cite {Gillen72} and Mills\cite {Mills73}. The upper plot is at densities calculated from the NPT simulations at a pressure of 1 atm, while the lower plot is at the experimentally calculated densities.}}{9}} |
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\newlabel{ssdediffuse}{{10}{9}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {11}{\ignorespaces Plots of the diffusion constants calculated from SSD/RF and SSD, both with an active reaction field along with experimental results from Gillen \emph {et al.}\cite {Gillen72} and Mills\cite {Mills73}. The upper plot is at densities calculated from the NPT simulations at a pressure of 1 atm, while the lower plot is at the experimentally calculated densities.}}{9}} |
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\newlabel{ssdrfdiffuse}{{11}{9}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {E}Additional Observations}{9}} |
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\citation{Karplus83} |
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\@writefile{lof}{\contentsline {figure}{\numberline {12}{\ignorespaces Crystal structure of an ice 0 lattice shown from the (001) face.}}{10}} |
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\newlabel{weirdice}{{12}{10}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {13}{\ignorespaces Simple unit cell for constructing ice 0. In this cell, $c$ is equal to $0.4714\times a$, and a typical value for $a$ is 8.25 \r A.}}{10}} |
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\newlabel{unitcell}{{13}{10}} |
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\@writefile{toc}{\contentsline {section}{\numberline {IV}Conclusions}{10}} |
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\bibdata{nptSSD} |
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\bibcite{Jorgensen83}{{1}{1983}{{Jorgensen et~al.}}{{Jorgensen, Chandrasekhar, Madura, Impey, and Klein}}} |
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\bibcite{Berendsen87}{{2}{1987}{{Berendsen et~al.}}{{Berendsen, Grigera, and Straatsma}}} |
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\bibcite{Jorgensen00}{{3}{2000}{{Mahoney and Jorgensen}}{{}}} |
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\bibcite{Jorgensen01}{{4}{2001}{{Mahoney and Jorgensen}}{{}}} |
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\bibcite{Ichiye96}{{5}{1996}{{Liu and Ichiye}}{{}}} |
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\bibcite{Bratko85}{{6}{1985}{{Bratko et~al.}}{{Bratko, Blum, and Luzar}}} |
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\bibcite{Bratko95}{{7}{1995}{{Blum et~al.}}{{Blum, Vericat, and Bratko}}} |
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\bibcite{Ichiye99}{{8}{1999}{{Chandra and Ichiye}}{{}}} |
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\bibcite{Darden99}{{9}{1999}{{Sagui and Darden}}{{}}} |
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\bibcite{Ichiye03}{{10}{2003}{{Tan et~al.}}{{Tan, Fischer, Chandra, Brooks, and Ichiye}}} |
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\bibcite{AllenTildesley}{{11}{1987}{{Allen and Tildesley}}{{}}} |
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\bibcite{Berendsen98}{{12}{1998}{{van~der Spoel et~al.}}{{van~der Spoel, van Maaren, and Berendsen}}} |
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\bibcite{Hoover85}{{13}{1985}{{Hoover}}{{}}} |
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\bibcite{Hoover86}{{14}{1986}{{Hoover}}{{}}} |
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\bibcite{Dullweber1997}{{15}{1997}{{Dullweber et~al.}}{{Dullweber, Leimkuhler, and McLachlan}}} |
| 146 |
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\bibcite{Laird97}{{16}{1997}{{Kol et~al.}}{{Kol, Laird, and Leimkuhler}}} |
| 147 |
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\bibcite{Bernal33}{{17}{1933}{{Bernal and Fowler}}{{}}} |
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\bibcite{Rahman72}{{18}{1972}{{Rahman and Stillinger}}{{}}} |
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\bibcite{Jorgensen98b}{{19}{1998}{{Jorgensen and Jenson}}{{}}} |
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\bibcite{Clancy94}{{20}{1994}{{B\'{a}ez and Clancy}}{{}}} |
| 151 |
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\bibcite{CRC80}{{21}{1980}{{Weast}}{{}}} |
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\bibcite{Gillen72}{{22}{1972}{{Gillen et~al.}}{{Gillen, Douglas, and Hoch}}} |
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\bibcite{Mills73}{{23}{1973}{{Mills}}{{}}} |
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\bibcite{Head-Gordon00_1}{{24}{2000}{{Hura et~al.}}{{Hura, Sorenson, Glaeser, and Head-Gordon}}} |
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\bibcite{Soper86}{{25}{1986}{{Soper and Phillips}}{{}}} |
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\bibcite{Sprik91}{{26}{1991}{{Sprik}}{{}}} |
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\bibcite{Kusalik02}{{27}{2002}{{Gubskaya and Kusalik}}{{}}} |
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\bibcite{Badyal00}{{28}{2000}{{Badyal et~al.}}{{Badyal, Saboungi, Price, Shastri, Haeffner, and Soper}}} |
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\bibcite{Barriol64}{{29}{1964}{{Barriol and Weisbecker}}{{}}} |
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\bibcite{Karplus83}{{30}{1983}{{Brooks et~al.}}{{Brooks, Bruccoleri, Olafson, States, Swaminathan, and Karplus}}} |
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\@writefile{toc}{\contentsline {section}{\numberline {V}Acknowledgments}{11}} |
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\@writefile{toc}{\contentsline {section}{References}{11}} |
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