| 123 |
|
Garde and coworkers\cite{garde:nl2005,garde:PhysRevLett2009} applied |
| 124 |
|
this approach to various liquid interfaces and studied how thermal |
| 125 |
|
conductance (or resistance) is dependent on chemical details of a |
| 126 |
< |
number of hydrophobic and hydrophilic aqueous interfaces. |
| 126 |
> |
number of hydrophobic and hydrophilic aqueous interfaces. {\bf And |
| 127 |
> |
Luo {\it et al.} studied the thermal conductance of Au-SAM-Au |
| 128 |
> |
junctions using the same approach, with comparison to a constant |
| 129 |
> |
temperature difference method\cite{Luo20101}. While this latter |
| 130 |
> |
approach establishes more thermal distributions compared to the |
| 131 |
> |
former RNEMD methods, it does not guarantee momentum or kinetic |
| 132 |
> |
energy conservations.} |
| 133 |
|
|
| 134 |
|
Recently, we have developed a Non-Isotropic Velocity Scaling (NIVS) |
| 135 |
|
algorithm for RNEMD simulations\cite{kuang:164101}. This algorithm |
| 143 |
|
The work presented here deals with the Au(111) surface covered to |
| 144 |
|
varying degrees by butanethiol, a capping agent with short carbon |
| 145 |
|
chain, and solvated with organic solvents of different molecular |
| 146 |
< |
properties. Different models were used for both the capping agent and |
| 147 |
< |
the solvent force field parameters. Using the NIVS algorithm, the |
| 148 |
< |
thermal transport across these interfaces was studied and the |
| 149 |
< |
underlying mechanism for the phenomena was investigated. |
| 146 |
> |
properties. {\bf To our knowledge, no previous MD inverstigations have |
| 147 |
> |
been found to address to these systems yet.} Different models were |
| 148 |
> |
used for both the capping agent and the solvent force field |
| 149 |
> |
parameters. Using the NIVS algorithm, the thermal transport across |
| 150 |
> |
these interfaces was studied and the underlying mechanism for the |
| 151 |
> |
phenomena was investigated. |
| 152 |
|
|
| 153 |
|
\section{Methodology} |
| 154 |
|
\subsection{Imposed-Flux Methods in MD Simulations} |
| 1019 |
|
Foundation under grant CHE-0848243. Computational time was provided by |
| 1020 |
|
the Center for Research Computing (CRC) at the University of Notre |
| 1021 |
|
Dame. |
| 1022 |
+ |
|
| 1023 |
+ |
\section{Supporting Information} |
| 1024 |
+ |
This information is available free of charge via the Internet at |
| 1025 |
+ |
http://pubs.acs.org. |
| 1026 |
+ |
|
| 1027 |
|
\newpage |
| 1028 |
|
|
| 1029 |
|
\bibliography{interfacial} |
