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\usepackage{caption} |
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\usepackage{geometry} |
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\usepackage{natbib} |
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\usepackage{setspace} |
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The adaptation of VSS-RNEMD for non-periodic systems is relatively |
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straightforward. The major modifications to the method are the addition of a rotational shearing term and the use of more versatile hot / cold regions instead |
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of rectangular slabs. A temperature profile along the $r$ coordinate is created by recording the average temperature of concentric spherical shells. |
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\begin{figure} |
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\center{\includegraphics[width=7in]{figures/VSS}} |
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\caption{Schematics of periodic (left) and nonperiodic (right) Velocity Shearing and Scaling RNEMD. A kinetic energy or momentum flux is applied from region B to region A. Thermal gradients are depicted by a color gradient. Linear or angular velocity gradients are shown as arrows.} |
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\label{fig:VSS} |
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\end{figure} |
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At each time interval, the particle velocities ($\mathbf{v}_i$ and |
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$\mathbf{v}_j$) in the cold and hot shells ($C$ and $H$) are modified by a |
