| 346 |
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| 347 |
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Here, we evaluating this function across the $z$-dimension of the system as another measure of the change in the local environment and behavior of water molecules from the liquid region to the slushy interfacial region. After each of the 0.5 ns simulations with an applied shear and the control simulations, the simulations were run for an additional 200 ps where the positions of every molecule in the system were recorded every 0.1 ps. The systems were then divided into 30 bins and the OTCF was evaluated for each bin. |
| 348 |
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| 349 |
< |
It has been shown that the OTCF for water can be fit by a tri-exponential decay/cite{Corcelli's paper}, where the three components of the decay correspond to a fast (<200 fs) reorientational piece driven by the restoring forces of existing hydrogen bonds, a middle (on the order of several ps) piece describing the large angle jumps that occur during the breaking and formation of new hydrogen bonds, and a slow (on the order of hundreds of ps) contribution describing something. |
| 349 |
> |
It has been shown that the OTCF for water can be fit by a tri-exponential decay/cite{Corcelli's paper}, where the three components of the decay correspond to a fast (<200 fs) reorientational piece driven by the restoring forces of existing hydrogen bonds, a middle (on the order of several ps) piece describing the large angle jumps that occur during the breaking and formation of new hydrogen bonds\cite{JT Hynes paper}, and a slow (on the order of hundreds of ps) contribution describing something. The OTCF data for each bin were pruned to 100 ps, and fit to the following triexponential decay |
| 350 |
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| 351 |
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An average value and standard deviation for each bin was obtained from the four runs. Lastly, the averages and standard deviations were averaged about the center of the system, resulting in a |
| 352 |
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| 353 |
+ |
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| 354 |
+ |
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| 355 |
+ |
\begin{figure} |
| 356 |
+ |
\includegraphics[width=\linewidth]{basal_Tau_comic_strip} |
| 357 |
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\caption{\label{fig:basal_Tau_comic_strip} The basal system: ~~~//~~~} |
| 358 |
+ |
\end{figure} |
| 359 |
+ |
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| 360 |
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\begin{figure} |
| 361 |
+ |
\includegraphics[width=\linewidth]{prismatic_Tau_comic_strip} |
| 362 |
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\caption{\label{fig:prismatic_Tau_comic_strip} The prismatic system: ~~~//~~~} |
| 363 |
+ |
\end{figure} |
| 364 |
+ |
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| 365 |
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| 366 |
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\section{Conclusion} |
| 367 |
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Here we have simulated the basal and prismatic facets of an SPC/E model of the ice Ih / water interface. Using VSS-RNEMD, the ice was sheared relative to the liquid while imposed thermal gradients kept the interface at a stable temperature. Caculation of the local tetrahedrality order parameter has shown an appearant independence of the shear rate on the interfacial width. The coefficient of friction of the interface was also calculated for each of the facets. The $\lambda_{wall}$ for the basal face was calculated to be , and for the prismatic facet. For both facets, the shearing ice water was found to be in the no-slip boundary condition. |
| 368 |
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