| 431 |
|
)_{T}. |
| 432 |
|
\label{eq:BMN} |
| 433 |
|
\end{equation} |
| 434 |
< |
The region we used is a spherical volume of 10 \AA\ radius centered in |
| 434 |
> |
The region we used is a spherical volume of 20 \AA\ radius centered in |
| 435 |
|
the middle of the cluster. $N$ is the average number of molecules |
| 436 |
|
found within this region throughout a given simulation. The geometry |
| 437 |
|
and size of the region is arbitrary, and any bulk-like portion of the |
| 518 |
|
temperature respond to the Langevin Hull for nanoparticles that were |
| 519 |
|
initialized far from the target pressure and temperature. As |
| 520 |
|
expected, the rate at which thermal equilibrium is achieved depends on |
| 521 |
< |
the total surface area of the cluter exposed to the bath as well as |
| 521 |
> |
the total surface area of the cluster exposed to the bath as well as |
| 522 |
|
the bath viscosity. Pressure that is applied suddenly to a cluster |
| 523 |
|
can excite breathing vibrations, but these rapidly damp out (on time |
| 524 |
|
scales of 30 -- 50 ps). |
| 613 |
|
hydrophobic boundary, or orientational or radial constraints. |
| 614 |
|
Therefore, the orientational correlations of the molecules in water |
| 615 |
|
clusters are of particular interest in testing this method. Ideally, |
| 616 |
< |
the water molecules on the surfaces of the clusterss will have enough |
| 616 |
> |
the water molecules on the surfaces of the clusters will have enough |
| 617 |
|
mobility into and out of the center of the cluster to maintain |
| 618 |
|
bulk-like orientational distribution in the absence of orientational |
| 619 |
|
and radial constraints. However, since the number of hydrogen bonding |
