Molecular dynamics simulations of the shape memory and negative Poisson's effect of liquid crystal elastomers

Research by Nanang Mahardika and Haoran Wang

Utah State University Department of Mechanical and Aerospace Engineering

Nematic liquid crystal elastomers (LCEs) are known for their ability to change shape in response to external stimuli, such as heat and light, making them ideal for applications in soft robotics. In this study, we develop an all-atom molecular dynamics simulation framework that models the polymerization and crosslinking processes of LCEs. The resulting LCE models accurately capture spontaneous deformations and shape memory behavior triggered by temperature changes, as well as the negative Poisson’s effect under elastic strain, closely matching experimental observations. This research opens new possibilities for exploring the complex behaviors of LCEs at the molecular level and advancing computational design.

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