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\title{Simulations of Heat Conduction at Thiolate-Capped Gold |
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Surfaces: The Role of Chain Length and Solvent Penetration} |
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\author{Kelsey M. Stocker} |
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\author{J. Daniel Gezelter} |
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\email{gezelter@nd.edu} |
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\affiliation[University of Notre Dame]{251 Nieuwland Science Hall\\ Department of Chemistry and Biochemistry\\ University of Notre Dame\\ Notre Dame, Indiana 46556} |
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\title{Simulations of Heat Conduction at Thiolate-Capped Gold |
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Surfaces: The Role of Chain Length and Solvent Penetration} |
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\author{Kelsey M. Stocker and J. Daniel |
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Gezelter\footnote{Corresponding author. \ Electronic mail: |
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gezelter@nd.edu} \\ |
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251 Nieuwland Science Hall, \\ |
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Department of Chemistry and Biochemistry,\\ |
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University of Notre Dame\\ |
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Notre Dame, Indiana 46556} |
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% \author{Kelsey M. Stocker and J. Daniel |
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% Gezelter\footnote{Corresponding author. \ Electronic mail: |
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% gezelter@nd.edu} \\ |
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% 251 Nieuwland Science Hall, \\ |
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% Department of Chemistry and Biochemistry,\\ |
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% University of Notre Dame\\ |
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% Notre Dame, Indiana 46556} |
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\date{\today} |
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\bibliography{thiolsRNEMD} |
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\newpage |
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\begin{figure} |
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\centering{\includegraphics{figures/toc2}} |
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\caption{Images of 75\%~C$_4$~/~25\%~C$_{12}$ (top panel) and 25\%~C$_4$~/~75\%~C$_{12}$ (bottom panel) interfaces at the beginning and end of 3 ns simulations. Solvent molecules that were initially present in the thiolate layer are colored light blue. Diffusion of the initially-trapped solvent into the bulk is apparent in the interface with fewer long chains. Trapped solvent is orientationally locked to the ordered ligands (and is less able to diffuse into the bulk) when the fraction of long chains increases.} |
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\label{fig:toc} |
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\end{figure} |
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\end{document} |
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