A molecular dynamics study on the solid–liquid polymer interface: insight into the effect of surface roughness scale and polymer chain length on interfacial thermal resistance

Abstract

Understanding the role of surface morphology and molecular structure interface thermal transport is essential for designing thermal management materials. In the present work, models of solid–liquid interfaces were created by placing liquid n-alkane between two platinum crystals. The effect of different levels of crystal surface roughness–flat, small, and large-scale grooves–and polymer chain lengths, under varying solid–liquid affinity, on the interface thermal resistance (ITR) were assessed using non-equilibrium molecular dynamics simulations. The overall trend confirmed that grooved surfaces have higher ITR than flat surfaces at low affinity, and lower ITR values were observed at high affinity. Large grooves enabled more favourable polymer orientations than those of small grooves, resulting in a smaller ITR. However, long chains did not facilitate heat transfer normal to the interface because they preferentially aligned parallel to it. For efficient heat transfer, a balance between the roughness scale and polymer length must be considered.