(381c) Nonequilibrium Molecular Dynamics Simulations to Understand Thermal Rectification and the Role of Interfacial Resistances  in Solid-Liquid and Liquid-Liquid Systems

Thermal transport can be manipulated using designed composite structures since these modify the high frequency harmonic interactions between adjacent vibrating atoms. The method of nonequilibrium molecular dynamics has been used to demonstrate thermal rectification in confined liquids by manipulating the solid-liquid and liquid-liquid interfaces as well as asymmetric temperature dependence of thermal conductivity. Our studies have shown that while previously it was thought that rectification in general will only be possible in solids , these manipulations allow rectification to be observed in a wide range of systems. We were able to demonstrate rectification in polar liquids in contact with hydrophobic/hydrophilic surfaces, and liquids such as benzene and water that have asymmetric temperature dependence of thermal conductivity. These investigations have also allowed us to improve our current understanding of the behavior of Kapitza resistance (thermal resistance in the interfacial boundary), and how it can be used to help control heat transfer rate in nano-systems.