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Previous simulations have demonstrated non-monotonic behavior for $G$ as a function of the surface coverage. One difficulty with the previous study was the ability of butanethiolate ligands to migrate on the Au(111) surface and to form segregated domains. To simulate the effect of low coverages while preventing thiolate domain formation, we maintain 100\% thiolate coverage while varying the proportions of short (butanethiolate, C$_4$) and long (decanethiolate, C$_{10}$, or dodecanethiolate, C$_{12}$) alkyl chains. Data on the conductance trend as the fraction of long chains was varied is shown in figure \ref{fig:Gstacks}. Note that as in the previous study, $G$ is dependent upon solvent accessibility to thermally excited ligands. Our simulations indicate a similar (but less dramatic) non-monotonic dependence on the fraction of long chains. |
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\begin{figure} |
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\includegraphics[width=\linewidth]{figures/Gstacks} |
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\includegraphics[width=\linewidth]{figures/Gstacks2} |
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\caption{Interfacial thermal conductivity of mixed-chains has a non-monotonic dependence on the fraction of long chains (lower panels). At low fractions of long chains, the solvent escape rate ($k_{escape}$) dominates the heat transfer process, while the solvent-thiolate orientational ordering ($<d>$) dominates in systems with higher fractions of long chains (upper panels).} |
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\label{fig:Gstacks} |
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\end{figure} |
