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\begin{document} |
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well as heterogeneous |
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systems.\cite{garde:nl2005,garde:PhysRevLett2009,kuang:AuThl} |
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|
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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% VSS-RNEMD |
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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\subsection{VSS-RNEMD} |
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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% VSS-RNEMD |
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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\subsection{VSS-RNEMD} |
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The original ``swapping'' approaches by M\"{u}ller-Plathe {\it et |
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al.}\cite{ISI:000080382700030,MullerPlathe:1997xw} can be understood |
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as a sequence of imaginary elastic collisions between particles in |
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viscosity of SPC/E water over a wide range of temperatures (90~K) with |
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a {\it single 1 ns simulation}.\cite{2012MolPh.110..691K} |
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|
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\begin{figure} |
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\includegraphics[width=\linewidth]{figures/rnemd} |
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\caption{VSS-RNEMD} |
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\label{fig:rnemd} |
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\end{figure} |
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|
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|
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|
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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% INTERFACIAL CONDUCTANCE |
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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\subsection{Reverse Non-Equilibrium Molecular Dynamics approaches |
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\begin{figure} |
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\includegraphics[width=\linewidth]{figures/rnemd} |
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\caption{The VSS-RNEMD approach imposes unphysical transfer of |
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linear momentum or kinetic energy between a ``hot'' slab and a |
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``cold'' slab in the simulation box. The system responds to this |
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imposed flux by generating velocity or temperature gradients. The |
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slope of the gradients can then be used to compute transport |
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properties (e.g. shear viscosity or thermal conductivity).} |
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\label{fig:rnemd} |
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\end{figure} |
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|
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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% INTERFACIAL CONDUCTANCE |
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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\subsection{Reverse Non-Equilibrium Molecular Dynamics approaches |
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to interfacial transport} |
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|
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Interfaces between dissimilar materials have transport properties |
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|
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\begin{figure} |
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\includegraphics[width=\linewidth]{figures/resistor_series} |
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\caption{RESISTOR SERIES} |
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\caption{The inverse of the interfacial thermal conductance, $G$, is |
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the Kapitza resistance, $R_K$. Because the gold / thiolate/ |
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solvent interface extends a significant distance from the metal |
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surface, the interfacial resistance $R_K$ can be computed by |
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summing a series of temperature drops between adjacent temperature |
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bins along the $z$ axis.} |
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\label{fig:resistor_series} |
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\end{figure} |
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|
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|
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\begin{figure} |
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\includegraphics[width=\linewidth]{figures/structures} |
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\caption{STRUCTURES} |
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\caption{Topologies of the thiolate capping agents and solvent |
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utilized in the simulations. The chemically-distinct sites (S, |
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\ce{CH2}, and \ce{CH3}) are treated as united atoms. Most |
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parameters are taken from references \bibpunct{}{}{,}{n}{}{,} |
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\protect\cite{TraPPE-UA.alkanes} and |
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\protect\cite{TraPPE-UA.thiols}. Cross-interactions with the Au |
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atoms were adapted from references |
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\protect\cite{landman:1998},~\protect\cite{vlugt:cpc2007154},~and |
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\protect\cite{hautman:4994}.} |
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\label{fig:structures} |
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\end{figure} |
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|
