Investigation of thermal resistance and heat conduction at α-quartz-liquid alkane interfaces using nonequilibrium molecular dynamics simulations

In the present work, thermal resistance at α-quartz-liquid alkane interface is evaluated and its dependence on the chain length of alkane has been investigated using nonequilibrium molecular dynamics (NEMD) simulations for the cases of three crystal planes. An atomistic model was used to model the silica wall and the united atom model was used to describe methane and decane liquids. Inter-and intramolecular interactions for α-quartz, methane and decane are given by Lopes at al., TraPPE and NERD force fields, respectively. Solid α-quartz surfaces were terminated with-OH groups to create hydrophilic surfaces. NEMD simulations were performed under a constant heat flux across the interface to determine the interfacial thermal resistance. It is observed that the interfacial thermal resistance between α-quartz and alkane liquid depends upon the structuring of liquid in the adsorption layer. It was found that the effect of chain length on the thermal resistance between liquid alkane and α-quartz is not significantly different at the same reduced temperature.