Study on self-assembly behavior of polymer on the surface of polymer-inorganic composite films via molecular dynamics simulation

Abstract The self-assembly behavior of polymer on the surface of polymer-inorganic composite films provides great opportunities for the design of functional composite materials. However, it is challenging to study the formation mechanism of this phenomenon at the molecular level. In this work, we elucidate the mechanism of polymer self-assembly on the composite films’ surface via molecular dynamics simulation (MDS). Experimental results show that the self-assembly behavior of the polymer depends strongly on the interaction energy between the polymer and water molecules during solution evaporation. In addition, we also demonstrate experimentally that polymers self-assembled on the surface of composite films affect their electrical conductivity, and reveal it may be a universal phenomenon of polymer self-assembly on the surface of polymer-inorganic composites, using a series of polymer-inorganic composite films prepared by solution casting. This study offers valuable ideas for designing and preparing multifunctional composites such as thermal interface materials (TIMs), electronic skins, and flexible wearable materials.