Electric field-induced modulation of mechanical behavior in polyelectrolyte materials: A multiscale molecular dynamics study

Abstract

Polymers with multifunctional capabilities are increasingly important for emerging technologies, particularly in applications requiring electro-responsive behavior. Polyelectrolytes, which are charged polymers, are promising candidates for electrically triggered actuators, artificial muscles, biomedicine, and flexible electronics, where modulation of mechanical properties is crucial for maintaining structural integrity and performance. This study employs molecular dynamics simulations to explore how electric fields influence the mechanical behavior of polyelectrolytes. A generic coarse-grained model, based on the Kremer-Grest polymer framework, is first used to capture general trends, followed by a detailed all-atom simulation of polystyrene sulfonate combined with poly [2-(methacryloyloxy)ethyl trimethylammonium chloride]. Both models show enhanced stress–strain responses under increased strain rates, electric field strengths, and durations. Analysis reveals that the electric field induces orientation changes in the polyelectrolytes, enhancing attractive interactions among charged monomers. These findings highlight the potential of polyelectrolyte-based materials in advanced applications where electrical responsiveness is critical.