| 63 |
|
diffusive heat transport of solvent molecules that have been in |
| 64 |
|
close contact with the capping agent. |
| 65 |
|
|
| 66 |
< |
Keywords: non-equilibrium, molecular dynamics, vibrational overlap, |
| 67 |
< |
coverage dependent. |
| 66 |
> |
{\bf Keywords: non-equilibrium, molecular dynamics, vibrational |
| 67 |
> |
overlap, coverage dependent.} |
| 68 |
|
\end{abstract} |
| 69 |
|
|
| 70 |
|
\newpage |
| 107 |
|
|
| 108 |
|
The acoustic mismatch model for interfacial conductance utilizes the |
| 109 |
|
acoustic impedance ($Z_a = \rho_a v^s_a$) on both sides of the |
| 110 |
< |
interface.\cite{schwartz} Here, $\rho_a$ and $v^s_a$ are the density |
| 110 |
> |
interface.\cite{swartz1989} Here, $\rho_a$ and $v^s_a$ are the density |
| 111 |
|
and speed of sound in material $a$. The phonon transmission |
| 112 |
|
probability at the $a-b$ interface is |
| 113 |
|
\begin{equation} |
| 228 |
|
and ${\langle T_\mathrm{cold}\rangle}$ are the average observed |
| 229 |
|
temperature of the two separated phases. For an applied flux $J_z$ |
| 230 |
|
operating over a simulation time $t$ on a periodically-replicated slab |
| 231 |
< |
of dimensions $L_x \times L_y$, $E_{total} = J_z *(t)*(2 L_x L_y)$. |
| 231 |
> |
of dimensions $L_x \times L_y$, $E_{total} = 2 J_z t L_x L_y$. |
| 232 |
|
|
| 233 |
|
When the interfacial conductance is {\it not} small, there are two |
| 234 |
|
ways to define $G$. One common way is to assume the temperature is |
| 632 |
|
\begin{tabular}{llccc} |
| 633 |
|
\hline\hline |
| 634 |
|
Butanethiol model & Solvent & $G$ & $G^\prime$ \\ |
| 635 |
< |
(or bare surface) & model & |
| 636 |
< |
\multicolumn{2}{c}{(MW/m$^2$/K)} \\ |
| 635 |
> |
(or bare surface) & model & \multicolumn{2}{c}{(MW/m$^2$/K)} \\ |
| 636 |
|
\hline |
| 637 |
|
UA & UA hexane & 131(9) & 87(10) \\ |
| 638 |
|
& UA hexane(D) & 153(5) & 136(13) \\ |
| 718 |
|
while the extra solvent served mainly to lengthen the axis that was |
| 719 |
|
used to apply the thermal flux. For a given value of the applied |
| 720 |
|
flux, the different $z$ length scale has only a weak effect on the |
| 721 |
< |
computed conductivities (Table \ref{AuThiolHexaneUA}). |
| 721 |
> |
computed conductivities. |
| 722 |
|
|
| 723 |
|
\subsubsection{Effects of applied flux} |
| 724 |
|
The NIVS algorithm allows changes in both the sign and magnitude of |
