A molecular dynamics investigation of the deformation mechanism and shape memory effect of epoxy shape memory polymers

Following deformation, thermally induced shape memory polymers (SMPs) have the ability to recover their original shape with a change in temperature. In this work, the thermomechanical properties and shape memory behaviors of three types of epoxy SMPs with varying curing agent contents were investigated using a molecular dynamics (MD) method. The mechanical properties under uniaxial tension at different temperatures were obtained, and the simulation results compared reasonably with experimental data. In addition, in a thermomechanical cycle, ideal shape memory effects for the three types of SMPs were revealed through the shape frozen and shape recovery responses at low and high temperatures, respectively, indicating that the recovery time is strongly influenced by the ratio of E-51 to 4,4’-Methylenedianiline.