Modeling nematic phase main-chain liquid crystal elastomer synthesis, mechanics, and thermal actuation coarse-grained molecular dynamics.

This paper presents a coarse-grained molecular dynamics simulation study of the synthesis, mechanics, and thermal actuation of nematic phase main-chain liquid crystal elastomers (LCEs), a type of soft, temperature-responsive, polymeric actuating material. The simulations herein model the crosslinking, mechanical stretching, and additional crosslinking synthesis process, following which, the simulated LCE exhibits a direction-dependent thermal actuation and mechanical response. The thermal actuation response shows good qualitative agreement with experimental results, including the variation of a global order parameter that describes the orientation of the mesogen domains comprising the LCE.