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\section{Introduction} |
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[BACKGROUND FOR INTERFACIAL THERMAL CONDUCTANCE PROBLEM] |
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Interfacial thermal conductance is extensively studied both |
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experimentally and computationally, and systems with interfaces |
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present are generally heterogeneous. Although interfaces are commonly |
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barriers to heat transfer, it has been |
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reported\cite{doi:10.1021/la904855s} that under specific circustances, |
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e.g. with certain capping agents present on the surface, interfacial |
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conductance can be significantly enhanced. However, heat conductance |
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of molecular and nano-scale interfaces will be affected by the |
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chemical details of the surface and is challenging to |
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experimentalist. The lower thermal flux through interfaces is even |
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more difficult to measure with EMD and forward NEMD simulation |
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methods. Therefore, developing good simulation methods will be |
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desirable in order to investigate thermal transport across interfaces. |
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experimentally and computationally, due to its importance in nanoscale |
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science and technology. Reliability of nanoscale devices depends on |
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their thermal transport properties. Unlike bulk homogeneous materials, |
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nanoscale materials features significant presence of interfaces, and |
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these interfaces could dominate the heat transfer behavior of these |
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materials. Furthermore, these materials are generally heterogeneous, |
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which challenges traditional research methods for homogeneous systems. |
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|
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Heat conductance of molecular and nano-scale interfaces will be |
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affected by the chemical details of the surface. Experimentally, |
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various interfaces have been investigated for their thermal |
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conductance properties. Wang {\it et al.} studied heat transport |
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through long-chain hydrocarbon monolayers on gold substrate at |
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individual molecular level\cite{Wang10082007}; Schmidt {\it et al.} |
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studied the role of CTAB on thermal transport between gold nanorods |
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and solvent\cite{doi:10.1021/jp8051888}; Juv\'e {\it et al.} studied |
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the cooling dynamics, which is controlled by thermal interface |
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resistence of glass-embedded metal |
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nanoparticles\cite{PhysRevB.80.195406}. Although interfaces are |
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commonly barriers for heat transport, Alper {\it et al.} suggested |
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that specific ligands (capping agents) could completely eliminate this |
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barrier ($G\rightarrow\infty$)\cite{doi:10.1021/la904855s}. |
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|
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Theoretical and computational studies were also engaged in the |
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interfacial thermal transport research in order to gain an |
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understanding of this phenomena at the molecular level. However, the |
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relatively low thermal flux through interfaces is difficult to measure |
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with EMD or forward NEMD simulation methods. Therefore, developing |
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good simulation methods will be desirable in order to investigate |
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thermal transport across interfaces. |
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Recently, we have developed the Non-Isotropic Velocity Scaling (NIVS) |
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algorithm for RNEMD simulations\cite{kuang:164101}. This algorithm |
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retains the desirable features of RNEMD (conservation of linear |
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the two slabs. Furthermore, it allows more effective thermal exchange |
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between particles of different identities, and thus enables extensive |
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study of interfacial conductance. |
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[BRIEF INTRO OF OUR PAPER] |
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[WHY STUDY AU-THIOL SURFACE][CITE SHAOYI JIANG] |
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\section{Methodology} |
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\subsection{Algorithm} |
