| 671 |
|
NIVS-RNEMD method were proved valid, calculation of gold/water |
| 672 |
|
interfacial thermal conductivity was followed. It is found out that |
| 673 |
|
the low interfacial conductance is probably due to the hydrophobic |
| 674 |
< |
surface in our system. Figure \ref{interfaceDensity} demonstrates mass |
| 674 |
> |
surface in our system. Figure \ref{interface} (a) demonstrates mass |
| 675 |
|
density change along $z$-axis, which is perpendicular to the |
| 676 |
|
gold/water interface. It is observed that water density significantly |
| 677 |
|
decreases when approaching the surface. Under this low thermal |
| 678 |
|
conductance, both gold and water phase have sufficient time to |
| 679 |
|
eliminate temperature difference inside respectively (Figure |
| 680 |
< |
\ref{interfaceGrad}). With indistinguishable temperature difference |
| 680 |
> |
\ref{interface} b). With indistinguishable temperature difference |
| 681 |
|
within respective phase, it is valid to assume that the temperature |
| 682 |
|
difference between gold and water on surface would be approximately |
| 683 |
|
the same as the difference between the gold and water phase. This |
| 688 |
|
\ref{interfaceRes}) are of two orders of magnitude smaller than our |
| 689 |
|
calculations on homogeneous systems, and thus have larger relative |
| 690 |
|
errors than our calculation results on homogeneous systems. |
| 691 |
– |
|
| 692 |
– |
\begin{figure} |
| 693 |
– |
\includegraphics[width=\linewidth]{interfaceDensity} |
| 694 |
– |
\caption{Density profile for interfacial thermal conductivity |
| 695 |
– |
simulation box. Significant water density decrease is observed on |
| 696 |
– |
gold surface.} |
| 697 |
– |
\label{interfaceDensity} |
| 698 |
– |
\end{figure} |
| 691 |
|
|
| 692 |
|
\begin{figure} |
| 693 |
< |
\includegraphics[width=\linewidth]{interfaceGrad} |
| 694 |
< |
\caption{Temperature profiles for interfacial thermal conductivity |
| 695 |
< |
simulation box. Temperatures of different slabs in the same phase |
| 696 |
< |
show no significant difference.} |
| 697 |
< |
\label{interfaceGrad} |
| 693 |
> |
\includegraphics[width=\linewidth]{interface} |
| 694 |
> |
\caption{Simulation results for Gold/Water interfacial thermal |
| 695 |
> |
conductivity: (a) Significant water density decrease is observed on |
| 696 |
> |
crystalline gold surface. (b) Temperature profiles for a series of |
| 697 |
> |
simulations. Temperatures of different slabs in the same phase show |
| 698 |
> |
no significant differences.} |
| 699 |
> |
\label{interface} |
| 700 |
|
\end{figure} |
| 701 |
|
|
| 702 |
|
\begin{table*} |
