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\begin{document} |
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\title{Ice-{\it i}: a simulation-predicted ice polymorph which is more |
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stable than Ice $I_h$ for point-charge and point-dipole water models} |
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\title{Free Energy Analysis of Simulated Ice Polymorphs Using Simple |
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Dipolar and Charge Based Water Models} |
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\author{Christopher J. Fennell and J. Daniel Gezelter \\ |
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Department of Chemistry and Biochemistry\\ University of Notre Dame\\ |
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studied assumes the role of the preferred polymorph under different |
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cutoff conditions. The inclusion of the Ewald correction flattens and |
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narrows the sequences of free energies so much that they often overlap |
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within error, indicating that other conditions, such as cell volume in |
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microcanonical simulations, can influence the chosen polymorph upon |
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crystallization. All of these results support the finding that the |
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Ice-{\it i} polymorph is a stable crystal structure that should be |
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considered when studying the phase behavior of water models. |
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within error (see Table \ref{spcecut}), indicating that other |
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conditions, such as cell volume in microcanonical simulations, can |
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influence the chosen polymorph upon crystallization. All of these |
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results support the finding that the Ice-{\it i} polymorph is a stable |
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crystal structure that should be considered when studying the phase |
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behavior of water models. |
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\begin{table*} |
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\begin{minipage}{\linewidth} |
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\begin{tabular}{ccccc} |
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\hline |
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Cutoff (\AA) & $I_h$ & $I_c$ & B & Ice-{\it i} \\ |
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Cutoff (\AA) & $I_h$ & $I_c$ & B & Ice-{\it i} \\ |
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\hline |
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9.0 & -12.98(2) & -13.00(2) & -12.97(3) & -13.02(2) \\ |
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10.5 & -13.13(3) & -13.09(4) & -13.17(3) & -13.11(2) \\ |
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13.5 & -13.02(2) & -13.02(2) & -13.08(2) & -13.07(2) \\ |
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15.0 & -13.11(4) & -12.97(2) & -13.09(2) & -12.95(2) \\ |
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\end{tabular} |
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\label{pmeShift} |
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\label{spcecut} |
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\end{center} |
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\end{minipage} |
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\end{table*} |
