Molecular dynamics and experimental analysis of energy behavior during stress relaxation in magnetorheological elastomers

The diverse applications of magnetorheological elastomer (MRE) drive efforts to understand consistent performance and resistance to failure. Stress relaxation can lead to molecular chain deterioration, degradation in stiffness and rheological properties, and ultimately affect the life cycle of MRE. However, quantifying the energy and molecular dynamics during stress relaxation is challenging due to the difficulty of obtaining atomic-level insights experimentally. This study employs molecular dynamics (MD) simulation to elucidate the stress relaxation in MRE during constant strain. Magnetorheological elastomer models incorporating silicone rubber filled with varying magnetic iron particles (50–80 wt%) were constructed. Experimental results from an oscillatory shear rheometer showed the linear viscoelastic region of MRE to be within 0.001–0.01% strain. The simulation results indicated that stress relaxation has occurred, with stored energies decreased by 8.63–52.7% in all MRE models. Monitoring changes in energy components, the highest final stored energy (12,045 kJ) of the MRE model with 80 wt% Fe particles was primarily attributed to stronger intramolecular and intermolecular interactions, revealed by higher potential energy (3262 kJ) and van der Waals energy (− 2717.29 kJ). Stress relaxation also altered the molecular dynamics of this MRE model as evidenced by a decrease in kinetic energy (9362 kJ) and mean square displacement value (20,318 Å²). The MD simulation provides a promising quantitative tool for elucidating stress relaxation, preventing material failure and offering insights for the design of MRE in the nanotechnology industry.