Theoretical analysis of phase transition behavior of ALCP/CNT nanocomposites interface by photo and thermal stimulation

Abstract

Azobenzene-containing liquid crystal polymers (ALCPs) functionalised with carbon nanotubes (CNTs) have enormous potential in intelligent devices and soft robotics. This study investigates the phase transition and subcontinuum mechanics occurring at the ALCP/CNT interface under heat and light stimulation using all-atom molecular dynamics (MD) simulations. The results suggest that the strong π-π interaction between azobenzene and CNT directly affects the mechanical behavior due to extremely high interfacial stability. The properties at the interface remain intact even in environments where forced phase transitions are induced by external stimuli. The unique edge-to-face stacking of interfacial azobenzene during isomerization, as well as the co-alignment properties of trans-azobenzene with CNTs in the interfacial region, are the origins of its high stability. The influence of the structural features of the interface on the mechanical behavior during the phase transition is also understood as the load transfer efficiency of each molecular component. © 2023 Elsevier Ltd