| 235 |
|
The expression for the energy flux can be re-written as another |
| 236 |
|
ellipsoid centered on $(x,y,z) = 0$: |
| 237 |
|
\begin{equation} |
| 238 |
< |
\sum_{\alpha = x,y,z} K_c^\alpha \alpha^2 = -J_z \Delta t + |
| 239 |
< |
\sum_{\alpha = x,y,z} K_c^\alpha |
| 238 |
> |
\sum_{\alpha = x,y,z} K_c^\alpha \alpha^2 = \sum_{\alpha = x,y,z} |
| 239 |
> |
K_c^\alpha -J_z \Delta t |
| 240 |
|
\label{eq:fluxEllipsoid} |
| 241 |
|
\end{equation} |
| 242 |
|
The spatial extent of the {\it thermal flux ellipsoid} is governed |
| 331 |
|
each MD step. We have tested it for a variety of different |
| 332 |
|
situations, including homogeneous fluids (Lennard-Jones and SPC/E |
| 333 |
|
water), crystalline solids (EAM and Sutton-Chen models for Gold), and |
| 334 |
< |
heterogeneous interfaces (EAM gold - SPC/E water). The last of these |
| 334 |
> |
heterogeneous interfaces (QSC gold - SPC/E water). The last of these |
| 335 |
|
systems would have been very difficult to study using previous RNEMD |
| 336 |
|
methods, but using velocity scaling moves, we can even obtain |
| 337 |
|
estimates of the interfacial thermal conductivity. |
