Owing to their excellent actuating performance and programmable properties, liquid crystal elastomers (LCEs) represent new avenues for the development of fast responding actuator materials and reconfigurable systems. In this study, using coarse-grained molecular dynamic simulations, we developed a computational protocol to model the entire thermomechanical actuation cycle of monodomain LCE. This allowed us to explore how the microscale mechanisms involved in this actuation impact the resulting bulk mechanical response. Using our simulations, we obtained tensile stress-strain relationships at variable temperatures and observed a relationship between the final liquid crystal mesogen orientation and the mechanical behavior of the LCE. Additionally, we studied this relationship’s dependency on the initial liquid crystal mesogen alignment. Finally, we compared computational results with experimental measurements of LCE stress-strain response. We anticipate that the mechanisms identified from these simulations will inform future studies aimed at improving the prediction of, and overall material actuation performance of LCEs.

Modeling the actuation cycle of liquid crystal elastomers via coarse-grained molecular dynamics

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