| 389 |
|
interactions between capping agent and solvent can be derived using |
| 390 |
|
Lorentz-Berthelot Mixing Rule: |
| 391 |
|
\begin{eqnarray} |
| 392 |
< |
\sigma_{IJ} & = & \frac{1}{2} \left(\sigma_{II} + \sigma_{JJ}\right) \\ |
| 393 |
< |
\epsilon_{IJ} & = & \sqrt{\epsilon_{II}\epsilon_{JJ}} |
| 392 |
> |
\sigma_{ij} & = & \frac{1}{2} \left(\sigma_{ii} + \sigma_{jj}\right) \\ |
| 393 |
> |
\epsilon_{ij} & = & \sqrt{\epsilon_{ii}\epsilon_{jj}} |
| 394 |
|
\end{eqnarray} |
| 395 |
|
|
| 396 |
|
To describe the interactions between metal Au and non-metal capping |
| 703 |
|
its effect to the process of interfacial thermal transport. Thus, one |
| 704 |
|
can see a plateau of $G$ vs. butanethiol coverage in our results. |
| 705 |
|
|
| 706 |
– |
[NEED ERROR ESTIMATE] |
| 706 |
|
\begin{figure} |
| 707 |
|
\includegraphics[width=\linewidth]{coverage} |
| 708 |
|
\caption{Comparison of interfacial thermal conductivity ($G$) values |
| 723 |
|
the previous section. Table \ref{modelTest} summarizes the results of |
| 724 |
|
these studies. |
| 725 |
|
|
| 727 |
– |
[MORE DATA; ERROR ESTIMATE] |
| 726 |
|
\begin{table*} |
| 727 |
|
\begin{minipage}{\linewidth} |
| 728 |
|
\begin{center} |
| 732 |
|
solvent and capping agent (or without capping agent) at |
| 733 |
|
$\langle T\rangle\sim$200K. (D stands for deuterated solvent |
| 734 |
|
or capping agent molecules; ``Avg.'' denotes results that are |
| 735 |
< |
averages of several simulations.)} |
| 735 |
> |
averages of simulations under different $J_z$'s. Error |
| 736 |
> |
estimates indicated in parenthesis.)} |
| 737 |
|
|
| 738 |
< |
\begin{tabular}{ccccc} |
| 738 |
> |
\begin{tabular}{llccc} |
| 739 |
|
\hline\hline |
| 740 |
|
Butanethiol model & Solvent & $J_z$ & $G$ & $G^\prime$ \\ |
| 741 |
|
(or bare surface) & model & (GW/m$^2$) & |
| 742 |
|
\multicolumn{2}{c}{(MW/m$^2$/K)} \\ |
| 743 |
|
\hline |
| 744 |
< |
UA & UA hexane & Avg. & 131() & 86.5() \\ |
| 745 |
< |
& UA hexane(D) & 1.95 & 153() & 136() \\ |
| 746 |
< |
& AA hexane & 1.94 & 135() & 129() \\ |
| 747 |
< |
& & 2.86 & 126() & 115() \\ |
| 748 |
< |
& UA toluene & 1.96 & 187() & 151() \\ |
| 750 |
< |
& AA toluene & 1.89 & 200() & 149() \\ |
| 751 |
< |
\hline |
| 752 |
< |
AA & UA hexane & 1.94 & 116() & 129() \\ |
| 753 |
< |
& AA hexane & Avg. & 442() & 356() \\ |
| 754 |
< |
& AA hexane(D) & 1.93 & 222() & 234() \\ |
| 755 |
< |
& UA toluene & 1.98 & 125() & 96.5() \\ |
| 756 |
< |
& AA toluene & 3.79 & 487() & 290() \\ |
| 744 |
> |
UA & UA hexane & Avg. & 131(9) & 87(10) \\ |
| 745 |
> |
& UA hexane(D) & 1.95 & 153(5) & 136(13) \\ |
| 746 |
> |
& AA hexane & Avg. & 131(6) & 122(10) \\ |
| 747 |
> |
& UA toluene & 1.96 & 187(16) & 151(11) \\ |
| 748 |
> |
& AA toluene & 1.89 & 200(36) & 149(53) \\ |
| 749 |
|
\hline |
| 750 |
< |
AA(D) & UA hexane & 1.94 & 158() & 172() \\ |
| 751 |
< |
& AA hexane & 1.92 & 243() & 191() \\ |
| 752 |
< |
& AA toluene & 1.93 & 364() & 322() \\ |
| 750 |
> |
AA & UA hexane & 1.94 & 116(9) & 129(8) \\ |
| 751 |
> |
& AA hexane & Avg. & 442(14) & 356(31) \\ |
| 752 |
> |
& AA hexane(D) & 1.93 & 222(12) & 234(54) \\ |
| 753 |
> |
& UA toluene & 1.98 & 125(25) & 97(60) \\ |
| 754 |
> |
& AA toluene & 3.79 & 487(56) & 290(42) \\ |
| 755 |
|
\hline |
| 756 |
< |
bare & UA hexane & Avg. & 46.5() & 49.4() \\ |
| 757 |
< |
& UA hexane(D) & 0.98 & 43.9() & 43.0() \\ |
| 758 |
< |
& AA hexane & 0.96 & 31.0() & 29.4() \\ |
| 759 |
< |
& UA toluene & 1.99 & 70.1() & 65.8() \\ |
| 756 |
> |
AA(D) & UA hexane & 1.94 & 158(25) & 172(4) \\ |
| 757 |
> |
& AA hexane & 1.92 & 243(29) & 191(11) \\ |
| 758 |
> |
& AA toluene & 1.93 & 364(36) & 322(67) \\ |
| 759 |
> |
\hline |
| 760 |
> |
bare & UA hexane & Avg. & 46.5(3.2) & 49.4(4.5) \\ |
| 761 |
> |
& UA hexane(D) & 0.98 & 43.9(4.6) & 43.0(2.0) \\ |
| 762 |
> |
& AA hexane & 0.96 & 31.0(1.4) & 29.4(1.3) \\ |
| 763 |
> |
& UA toluene & 1.99 & 70.1(1.3) & 65.8(0.5) \\ |
| 764 |
|
\hline\hline |
| 765 |
|
\end{tabular} |
| 766 |
|
\label{modelTest} |
