| 199 |
|
\begin{figure} |
| 200 |
|
\includegraphics[width=\linewidth]{figures/structures} |
| 201 |
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\caption{Topologies of the thiolate capping agents and solvent |
| 202 |
< |
utilized in the simulations. The chemically-distinct sites (S, \ce{CH} |
| 203 |
< |
\ce{CH2}, \ce{CH3}, and \ce{CHa}) are treated as united atoms. Most |
| 204 |
< |
parameters are taken from references \bibpunct{}{}{,}{n}{}{,} |
| 205 |
< |
\protect\cite{TraPPE-UA.alkanes} and |
| 202 |
> |
utilized in the simulations. The chemically-distinct sites (S, |
| 203 |
> |
\ce{CH2}, \ce{CH3}, CHe, CHa and \ce{CH2a}) are treated as united |
| 204 |
> |
atoms. Most parameters are taken from references |
| 205 |
> |
\bibpunct{}{}{,}{n}{}{,} \protect\cite{TraPPE-UA.alkanes}, |
| 206 |
> |
\protect\cite{TraPPE-UA.alkylbenzenes} |
| 207 |
|
\protect\cite{TraPPE-UA.thiols}. Cross-interactions with the Au |
| 208 |
|
atoms were adapted from references |
| 209 |
|
\protect\cite{landman:1998},~\protect\cite{vlugt:cpc2007154},~and |
