Shape memory polymers (SMPs) are known as smart materials being capable of recovering their initial shape once exposed to an external stimulus [Xie (2010)]. In many applications of SMPs, e.g. in medical field, they are expected to work under harsh chemical environments. In this work, the shape memory effect is studied for a coarse-grained model of linear AB diblock copolymers using molecular dynamics simulations. By applying a uniaxial deformation, the shape recovery of such a generic model is explored under various conditions such as deformation rate, deformation temperature, heating rate and recovery temperature. The atomistic origin of recovery process is discussed in terms of entropic elasticity and its relation to the motion of individual chains. Furthermore, the efficiency of shape memory effect for the current model is investigated under the adsorption of small spherical molecules. It is found that the addition of small molecules suppresses the glass transition temperature [Mahmoudinezhad et al. (2017)] leading to a reduction in the triggering temperature for shape recovery and the stress generated during the recovery process.
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