Soft thermal diodes: grafted polymers provide a highly tunable thermal rectification

Abstract

We explore the heat-rectification properties of a two-phase fluid confined in a nano-chamber with one wall coated with end-grafted polymers using molecular-dynamics simulations. We find a significant thermal diode effect for a wide range of chamber fillings for both very stiff and fully flexible polymers. A stationary heat flux is imposed on the system by fixing the walls at two different temperatures, computing the heat flow as a function of the filling density. The fluid presents a liquid phase, located close to the cold wall, and, for many fillings, a vapor phase in contact with the hot wall. A vapor-liquid interface is also present and located at different distances from the walls, depending on the fluid filling. We study the system by comparing two operational modes: a direct mode, in which the polymers are grafted on the hot wall and exposed to the vapor phase. In the inverse mode, the wall temperatures are swapped and the fluid rearranges to adapt to the interchanged temperature gradient. We calculate the mean heat flow, number density and temperature profiles for the stationary state in both modes. From them, we computed the density and temperature profiles, heat rectification coefficient, and resistivity profiles, for the two studied extreme cases of polymer bending rigidity. We found that, the nano-chamber presents a significant degree of heat rectification with different characteristics and filling density ranges. We describe the conditions to be met to obtain high thermal rectification as regards fluid filling, polymer properties and fluid-polymer affinity. They can be fine-tuned according to the application or material availability. In the direction parallel to the walls the system is easily scalable towards macroscopic sizes, without affecting the thermal rectification. This makes the soft-diode mechanism very versatile in geometry, size and materials choice.