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Mechanophores, stimuli-responsive molecules that respond chromatically tomechanochemical reactions, are important for understanding the coupling betweenmechanics and chemistry as well as in engineering applications. However, theatomic-level understanding of their activation originates from gas phasestudies or under simple linear elongation forces directly on molecules orpolymer chains containing mechanophores. The effect of many-body distortions,pervasive in condensed-phase applications, is not understood. Therefore, weperformed large-scale molecular dynamics simulations of a PMMA-spiropyranco-polymer under dynamic mechanical loading and studied the activation of themechanophore under various conditions from dynamical compression to tensionduring unloading. Detailed analysis of the all-atom MD trajectories shows thatthe mechanophore blocks experience significant many-body intra-moleculardistortion that can significantly decrease the activation barrier as comparedto when deformation rates are slow relative to molecular relaxation timescales.We find that the reactivity of mechanophores under material compression statesis governed by many-body effects of intra-molecular torsions, whereas undertension the reactions are governed by tensile stresses.

Rapid Activation of Non-Oriented Mechanophores via Shock Loading and Spallation