| 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. {\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 |
| 146 |
> |
properties. {\bf To our knowledge, few previous MD inverstigations |
| 147 |
> |
have been found to address to these systems yet.} Different models |
| 148 |
> |
were 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. |
| 844 |
|
surfaces 90\% covered by butanethiols, but did not see this above |
| 845 |
|
phenomena even at $\langle T\rangle\sim$300K. That said, we did |
| 846 |
|
observe butanethiols migrating to neighboring three-fold sites during |
| 847 |
< |
a simulation. Since the interface persisted in these simulations, |
| 847 |
> |
a simulation. Since the interface persisted in these simulations, we |
| 848 |
|
were able to obtain $G$'s for these interfaces even at a relatively |
| 849 |
|
high temperature without being affected by surface reconstructions. |
| 850 |
|
|
| 888 |
|
surface Au layer to the capping agents. Therefore, in our simulations, |
| 889 |
|
the Au / S interfaces do not appear to be the primary barrier to |
| 890 |
|
thermal transport when compared with the butanethiol / solvent |
| 891 |
< |
interfaces. |
| 891 |
> |
interfaces. {\bf This confirms the results from Luo {\it et |
| 892 |
> |
al.}\cite{Luo20101}, which reported $G$ for Au-SAM junctions |
| 893 |
> |
generally twice larger than what we have computed for the |
| 894 |
> |
thiol-liquid interfaces.} |
| 895 |
|
|
| 896 |
|
\begin{figure} |
| 897 |
|
\includegraphics[width=\linewidth]{vibration} |
| 917 |
|
vibrations were treated classically. The presence of extra degrees of |
| 918 |
|
freedom in the AA force field yields higher heat exchange rates |
| 919 |
|
between the two phases and results in a much higher conductivity than |
| 920 |
< |
in the UA force field. |
| 920 |
> |
in the UA force field. {\bf Due to the classical models used, this |
| 921 |
> |
even includes those high frequency modes which should be unpopulated |
| 922 |
> |
at our relatively low temperatures. This artifact causes high |
| 923 |
> |
frequency vibrations accountable for thermal transport in classical |
| 924 |
> |
MD simulations.} |
| 925 |
|
|
| 926 |
|
The similarity in the vibrational modes available to solvent and |
| 927 |
|
capping agent can be reduced by deuterating one of the two components |
