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\bibliographystyle{achemso} |
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\begin{document} |
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\title{Simulating Interfacial Thermal Conductance at Metal-Solvent |
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Interfaces: the Role of Chemical Capping Agents} |
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\author{Shenyu Kuang and J. Daniel |
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Gezelter\footnote{Corresponding author. \ Electronic mail: gezelter@nd.edu} \\ |
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Department of Chemistry and Biochemistry,\\ |
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University of Notre Dame\\ |
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Notre Dame, Indiana 46556} |
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%\date{\today} |
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\maketitle |
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\begin{doublespace} |
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\newpage |
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%\narrowtext |
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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% BODY OF TEXT |
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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\begin{table*} |
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\begin{minipage}{\linewidth} |
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\begin{center} |
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\caption{Non-bonded interaction parameters (including cross |
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interactions with Au atoms) for both force fields used in this |
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work.} |
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\begin{tabular}{lllllll} |
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\hline\hline |
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& Site & $\sigma_{ii}$ & $\epsilon_{ii}$ & $q_i$ & |
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$\sigma_{Au-i}$ & $\epsilon_{Au-i}$ \\ |
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& & (\AA) & (kcal/mol) & ($e$) & (\AA) & (kcal/mol) \\ |
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\hline |
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United Atom (UA) |
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&CH3 & 3.75 & 0.1947 & - & 3.54 & 0.2146 \\ |
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&CH2 & 3.95 & 0.0914 & - & 3.54 & 0.1749 \\ |
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&CHar & 3.695 & 0.1003 & - & 3.4625 & 0.1680 \\ |
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&CRar & 3.88 & 0.04173 & - & 3.555 & 0.1604 \\ |
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\hline |
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All Atom (AA) |
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&CT3 & 3.50 & 0.066 & -0.18 & 3.365 & 0.1373 \\ |
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&CT2 & 3.50 & 0.066 & -0.12 & 3.365 & 0.1373 \\ |
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&CTT & 3.50 & 0.066 & -0.065 & 3.365 & 0.1373 \\ |
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&HC & 2.50 & 0.030 & 0.06 & 2.865 & 0.09256 \\ |
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&CA & 3.55 & 0.070 & -0.115 & 3.173 & 0.0640 \\ |
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&HA & 2.42 & 0.030 & 0.115 & 2.746 & 0.0414 \\ |
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\hline |
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Both UA and AA |
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& S & 4.45 & 0.25 & - & 2.40 & 8.465 \\ |
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\hline\hline |
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\end{tabular} |
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\label{MnM} |
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\end{center} |
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\end{minipage} |
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\end{table*} |
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{\bf MAY NOT NEED $J_z$ IN TABLE} |
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\begin{table*} |
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\begin{minipage}{\linewidth} |
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\begin{center} |
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\caption{Computed interfacial thermal conductance ($G$ and |
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$G^\prime$) values for interfaces using various models for |
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solvent and capping agent (or without capping agent) at |
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$\langle T\rangle\sim$200K. Here ``D'' stands for deuterated |
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solvent or capping agent molecules; ``Avg.'' denotes results |
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that are averages of simulations under different applied |
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thermal flux $(J_z)$ values. Error estimates are indicated in |
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parentheses.} |
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\begin{tabular}{llccc} |
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\hline\hline |
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Butanethiol model & Solvent & $J_z$ & $G$ & $G^\prime$ \\ |
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(or bare surface) & model & (GW/m$^2$) & |
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\multicolumn{2}{c}{(MW/m$^2$/K)} \\ |
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\hline |
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UA & UA hexane & Avg. & 131(9) & 87(10) \\ |
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& UA hexane(D) & 1.95 & 153(5) & 136(13) \\ |
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& AA hexane & Avg. & 131(6) & 122(10) \\ |
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& UA toluene & 1.96 & 187(16) & 151(11) \\ |
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& AA toluene & 1.89 & 200(36) & 149(53) \\ |
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\hline |
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AA & UA hexane & 1.94 & 116(9) & 129(8) \\ |
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& AA hexane & Avg. & 442(14) & 356(31) \\ |
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& AA hexane(D) & 1.93 & 222(12) & 234(54) \\ |
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& UA toluene & 1.98 & 125(25) & 97(60) \\ |
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& AA toluene & 3.79 & 487(56) & 290(42) \\ |
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\hline |
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AA(D) & UA hexane & 1.94 & 158(25) & 172(4) \\ |
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& AA hexane & 1.92 & 243(29) & 191(11) \\ |
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& AA toluene & 1.93 & 364(36) & 322(67) \\ |
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\hline |
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bare & UA hexane & Avg. & 46.5(3.2) & 49.4(4.5) \\ |
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& UA hexane(D) & 0.98 & 43.9(4.6) & 43.0(2.0) \\ |
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& AA hexane & 0.96 & 31.0(1.4) & 29.4(1.3) \\ |
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& UA toluene & 1.99 & 70.1(1.3) & 65.8(0.5) \\ |
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\hline\hline |
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\end{tabular} |
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\label{modelTest} |
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\end{center} |
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\end{minipage} |
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\end{table*} |
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\begin{table*} |
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\begin{minipage}{\linewidth} |
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\begin{center} |
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\caption{In the hexane-solvated interfaces, the system size has |
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little effect on the calculated values for interfacial |
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conductance ($G$ and $G^\prime$), but the direction of heat |
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flow (i.e. the sign of $J_z$) can alter the average |
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temperature of the liquid phase and this can alter the |
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computed conductivity.} |
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\begin{tabular}{ccccccc} |
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\hline\hline |
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$\langle T\rangle$ & $N_{hexane}$ & $\rho_{hexane}$ & |
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$J_z$ & $G$ & $G^\prime$ \\ |
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(K) & & (g/cm$^3$) & (GW/m$^2$) & |
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\multicolumn{2}{c}{(MW/m$^2$/K)} \\ |
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\hline |
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200 & 266 & 0.672 & -0.96 & 102(3) & 80.0(0.8) \\ |
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& 200 & 0.688 & 0.96 & 125(16) & 90.2(15) \\ |
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& & & 1.91 & 139(10) & 101(10) \\ |
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& & & 2.83 & 141(6) & 89.9(9.8) \\ |
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& 166 & 0.681 & 0.97 & 141(30) & 78(22) \\ |
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& & & 1.92 & 138(4) & 98.9(9.5) \\ |
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\hline |
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250 & 200 & 0.560 & 0.96 & 75(10) & 61.8(7.3) \\ |
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& & & -0.95 & 49.4(0.3) & 45.7(2.1) \\ |
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& 166 & 0.569 & 0.97 & 80.3(0.6) & 67(11) \\ |
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& & & 1.44 & 76.2(5.0) & 64.8(3.8) \\ |
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& & & -0.95 & 56.4(2.5) & 54.4(1.1) \\ |
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& & & -1.85 & 47.8(1.1) & 53.5(1.5) \\ |
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\hline\hline |
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\end{tabular} |
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\label{AuThiolHexaneUA} |
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\end{center} |
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\end{minipage} |
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\end{table*} |
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\begin{table*} |
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\begin{minipage}{\linewidth} |
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\begin{center} |
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\caption{When toluene is the solvent, the interfacial thermal |
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conductivity is less sensitive to temperature, but again, the |
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direction of the heat flow can alter the solvent temperature |
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and can change the computed conductance values.} |
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\begin{tabular}{ccccc} |
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\hline\hline |
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$\langle T\rangle$ & $\rho_{toluene}$ & $J_z$ & $G$ & $G^\prime$ \\ |
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(K) & (g/cm$^3$) & (GW/m$^2$) & \multicolumn{2}{c}{(MW/m$^2$/K)} \\ |
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\hline |
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200 & 0.933 & 2.15 & 204(12) & 113(12) \\ |
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& & -1.86 & 180(3) & 135(21) \\ |
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& & -3.93 & 176(5) & 113(12) \\ |
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\hline |
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300 & 0.855 & -1.91 & 143(5) & 125(2) \\ |
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& & -4.19 & 135(9) & 113(12) \\ |
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\hline\hline |
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\end{tabular} |
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\label{AuThiolToluene} |
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\end{center} |
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\end{minipage} |
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\end{table*} |
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\end{doublespace} |
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\end{document} |
