| 669 |
|
Hull. This was done at pressures of 1, 2, 5, 10, 20, 50, 100 and 200 atm |
| 670 |
|
in order to observe the effects of pressure on the ordering of water |
| 671 |
|
ordering at the surface. In Fig. \ref{fig:RhoR} we show the density |
| 672 |
< |
of water adjacent to the surface as a function of pressure, as well as |
| 673 |
< |
the orientational ordering of water at the surface of the |
| 674 |
< |
nanoparticle. |
| 672 |
> |
of water adjacent to the surface and |
| 673 |
> |
the density of gold at the surface as a function of pressure. |
| 674 |
|
|
| 675 |
< |
\begin{figure} |
| 675 |
> |
Higher applied pressures de-structure the outermost layer of the gold nanoparticle and the water at the metal/water interface. Simulations at increased pressures have greater overlap of the gold and water densities, indicating a less well-defined interfacial surface. |
| 676 |
|
|
| 677 |
< |
\caption{Higher applied pressures de-structure both the gold nanoparticle and water at the metal/water interface.} |
| 677 |
> |
\begin{figure} |
| 678 |
> |
\includegraphics[width=\linewidth]{RhoR} |
| 679 |
> |
\caption{Densities of gold and water at the nanoparticle surface. Higher applied pressures de-structure both the gold nanoparticle surface and water at the metal/water interface.} |
| 680 |
|
\label{fig:RhoR} |
| 681 |
|
\end{figure} |
| 682 |
|
|
| 683 |
< |
At higher pressures, problems with the gold - water interaction |
| 683 |
> |
Indeed, at even higher pressures, problems with the gold - water interaction |
| 684 |
|
potential became apparent. The model we are using (due to Spohr) was |
| 685 |
|
intended for relatively low pressures; it utilizes both shifted Morse |
| 686 |
|
and repulsive Morse potentials to model the Au/O and Au/H |
