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%Geologists are concerned with the flow of water over ice |
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%Antifreeze protein in fish--Haymet's group has cited this before |
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%Paragraph explaining why the ice/water interface is important |
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%Paragraph on what other people have done / lead into what hasn't been done |
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%Paragraph on what I'm going to do |
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With the recent development of velocity shearing and scaling reverse non-equilibrium molecular dynamics (VSS-RNEMD), it is now possible to calculate transport properties from heterogeneous systems. |
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With the recent development of velocity shearing and scaling reverse non-equilibrium molecular dynamics (VSS-RNEMD), it is now possible to calculate transport properties from heterogeneous systems.\cite{Kuang12} This method can create simultaneous temperature and velocity gradients and allow the measurement of friction and thermal transport properties at interfaces. This allows for the study of the width of the ice/water interface as the ice is sheared through the liquid, as well as determining the friction coefficient of the interface. |
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In this paper, we investigate the width and the friction coefficient of the ice/water interface as the ice is sheared through the liquid. |
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\section{Methodology} |
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\subsection{System Construction} |
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To construct the basal and prismatic systems, first the ice lattices were created. Hirsch and Ojam\"{a}e recently determined possible proton-ordered structures of ice Ih for an orthorhombic unit cell containing eight water molecules. \cite{Hirsch04} The crystallographic coordinates for structure 6 (P$2_{1}2_{1}2_{1}$) were used to construct an orthorhombic unit cell which was then replicated in all three dimensions yielding a proton-ordered block of ice Ih. To expose the desired face, the ice block was then cut along the ($0001$) plane or the ($10\overline{1}0$) plane for the basal and prismatic faces respectively. The ice block was also cut perpendicular to the initial cuts, and oriented so that the desired face is exposed to the $z$-axis. The ice block was then replicated in the $x$ and $y$ dimensions, and lastly liquid phase water molecules were added to the system. Haymet \emph{et al.} have done extensive work on studying and characterizing the ice/water interface. They have found for the SPC/E water model\cite{Berendsen87} (used here), the ice/water interface is most stable at 225$\pm$5K. Therefore, the average temperature of each simulation was 225K. Molecular translation and orientation resrtaints were imposed in the early stages of equilibration to prevent melting of the ice block. These restraints were removed during NVT equilibration, long before data collection. |
