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\begin{document} |
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illustrated in Figure \ref{demoPic}. |
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\begin{figure} |
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\includegraphics[width=\linewidth]{demoPic} |
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\caption{A sample showing how a metal slab has its (111) surface |
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covered by capping agent molecules and solvated by hexane.} |
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\includegraphics[width=\linewidth]{method} |
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\caption{Interfacial conductance can be calculated by applying an |
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(unphysical) kinetic energy flux between two slabs, one located |
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within the metal and another on the edge of the periodic box. The |
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system responds by forming a thermal response or a gradient. In |
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bulk liquids, this gradient typically has a single slope, but in |
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interfacial systems, there are distinct thermal conductivity |
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domains. The interfacial conductance, $G$ is found by measuring the |
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temperature gap at the Gibbs dividing surface, or by using second |
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derivatives of the thermal profile.} |
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\label{demoPic} |
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\end{figure} |
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organic solvent molecules in our simulations. |
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\begin{figure} |
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\includegraphics[width=\linewidth]{demoMol} |
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\caption{Denomination of atoms or pseudo-atoms in our simulations: a) |
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UA-hexane; b) AA-hexane; c) UA-toluene; d) AA-toluene.} |
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\includegraphics[width=\linewidth]{structures} |
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\caption{Structures of the capping agent and solvents utilized in |
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these simulations. The chemically-distinct sites (a-e) are expanded |
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in terms of constituent atoms for both United Atom (UA) and All Atom |
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(AA) force fields. Most parameters are from |
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Refs. \protect\cite{TraPPE-UA.alkanes,TraPPE-UA.alkylbenzenes} (UA) and |
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\protect\cite{OPLSAA} (AA). Cross-interactions with the Au atoms are given |
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in Table \ref{MnM}.} |
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\label{demoMol} |
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\end{figure} |
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