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\chapter{\label{chap:ice}PHASE BEHAVIOR OF WATER IN COMPUTER SIMULATIONS} |
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\chapter{\label{chap:ice}PHASE BEHAVIOR OF WATER IN COMPUTER \\ SIMULATIONS} |
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As discussed in the previous chapter, water has proven to be a |
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challenging substance to depict in simulations, and a variety of |
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\cmidrule(lr){2-6} |
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& \multicolumn{5}{c}{(kcal mol$^{-1}$)} \\ |
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\midrule |
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TIP5P-E & -10.76(4) & -10.72(4) & & - & -10.68(4) \\ |
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TIP4P-Ew & & -11.77(3) & & - & -11.60(3) \\ |
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SPC/E & -12.98(3) & -11.60(3) & & - & -12.93(3) \\ |
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SSD/RF & -11.81(4) & -11.65(3) & & -12.41(4) & - \\ |
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TRED & -12.58(3) & -12.44(3) & & -13.09(4) & - \\ |
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TIP5P-E & & & & - & \\ |
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TIP4P-Ew & & -13.09(3) & & - & -12.98(3) \\ |
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SPC/E & -12.99(3) & -13.00(3) & & - & -12.99(3) \\ |
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SSD/RF & -11.83(3) & -11.66(4) & -12.32(3) & -12.39(3) & - \\ |
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TRED & -12.61(3) & -12.43(3) & -12.89(3) & -13.12(3) & - \\ |
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\end{tabular} |
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\label{tab:dampedFreeEnergy} |
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\end{table} |
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The results of these calculations in table \ref{tab:dampedFreeEnergy} |
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show similar behavior to the Ewald results in figure |
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\ref{fig:incCutoff}, at least for SSD/RF and SPC/E which are present |
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in both. The ice polymorph Helmholtz free energies for SSD/RF order in |
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the same fashion; however Ice-$i$ and ice B are quite a bit closer in |
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free energy (nearly isoenergetic). The free energy differences between |
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ice polymorphs for TRED water parallel SSD/RF, with the exception that |
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ice B is destabilized such that it is no longer nearly isoenergetic |
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with Ice-$i$. |
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– |
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\section{Conclusions} |
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In this work, thermodynamic integration was used to determine the |
