Figure 1

(a) Schematic of the model molecular junction considered in this paper. The vibrational properties of each strand strongly differ: the H strand includes only H interactions, while the A strand also contains local nonlinearities. Hence, the thermal conductivity of the whole system will dramatically depend on the interstrand interaction. In the case shown in the figure, the H chain is connected to thermal baths at temperatures $T_C$ and $T_H$, respectively. (Bottom panels) Stationary temperature profile for $N=100$ sites connected to two independent heat reservoirs at temperatures $T_C=0.1$ and $T_H=0.2$. The temperature profile is plotted for a H $T_n\left(\mathrm{H}\right)$ and an A $T_n\left(\mathrm{A}\right)$ chain, as well as for the coupled system $T_n$. $V_0=5$, (b) $k_{\mathrm{int}}=0.05$ and (c) $k_{\mathrm{int}}=1.00$. The inset shows the thermal conductivity as a function of the coupling $k_{\mathrm{int}}$.Reuse & Permissions

Figure 2

(a) The shadowed region shows the frequency band of states for a FK chain calculated by SCPT as a function of temperature and $V_0=8$. (b) Comparison between the analytical estimation of $k_{\mathrm{int}}^{*}$ with the results from numerical simulations for $N=100$ sites and different values of $V_0$.Reuse & Permissions

Figure 3

Analytical calculation of the density of states of a single FK chain at temperature $T_A$ as well as that of the optical band of a reference harmonic ladder for (a) $k_{\mathrm{int}}=0.1$, (b) $k_{\mathrm{int}}=0.25$, (c) and $k_{\mathrm{int}}=1.75$ and $V_0=8$. Insets show the stationary temperature profile for the H (empty red circles) and the A chains (filled black circles) for $N=100$ sites connected to two heat reservoirs at $T_C=0.1$ and $T_H=0.2$.Reuse & Permissions

Figure 4

Schematic of the ladder model connected to two heat reservoirs at temperatures $T_H$ and $T_C$ in two different configurations (a) and (b). (c) Thermal conductivity ${\kappa }_{+}$ and ${\kappa }_{-}$ for the cases (a) and (b), respectively, as a function of the interchain coupling with $V_0=5$ and $N=100$. The inset shows the system-size dependence of ${\Delta }_{\max }={\kappa }_{+}-{\kappa }_{-}$ for $V_0=5$. (d) Normalized thermal conductivity difference $\Delta /{\Delta }_{\max }$ as a function of the coupling $k_{\mathrm{int}}$ for $N=100$ and for $V_0=5$ and $V_0=8$. Bottom panels present the stationary temperature profile for the coupled system, $N=100$ sites and $V_0=5$ connected in the two considered configurations (a) and (b). Two different interchain couplings are considered (e) $k_{\mathrm{int}}=0.1$ and (f) $k_{\mathrm{int}}=2.0$.Reuse & Permissions

Figure 5

Numerical calculation of the density of states of the H (black) and the A (gray) strands in the configurations (a) and (b) of Fig. 4 for $k_{\mathrm{int}}=0.5$ and $V_0=8$. Notice the increased DOS of the A strand at the low-frequency region in the case of Fig. 4b.Reuse & Permissions