Investigation of thermomechanical behaviors of acrylate-based shape memory polymers by molecular dynamics simulation

Shape memory polymers (SMPs) have received a lot of attention lately due to their potential use as actuators in various applications, including robotics and biomedical device. SMPs are a better choice than other smart materials due to their remarkable ability to recover from significant deformations and their ability to be stimulated remotely. Here, we investigate the mechanical and recovery behaviors of SMPs composed of acrylate-based monomers and crosslinkers with varying crosslink densities, using full-atomistic molecular dynamics (MD) simulations. Physical parameters, such as density and glass transition temperature, are determined for systems with different crosslinking densities. Tensile loading is applied to characterize the mechanical characteristics and shape memory behaviors. Furthermore, the shape-memory behavior of the system with highest crosslinking density is investigated to understand the effects of recovery temperature and deformation temperature on shape recovery. Our findings shed light on the critical structural elements that determine shape recovery ability, giving insights for advanced SMP material design and development. This study adds to our fundamental understanding of SMP behavior and has ramifications for a wide range of technological applications.