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Regions of energy localization referred to as hotspots are known to governshock initiation and the run-to-detonation in energetic materials. Mountingcomputational evidence points to accelerated chemistry in hotspots from largeintramolecular strains induced via the interactions between the shockwave andmicrostructure. However, definite evidence mapping intramolecular strain toaccelerated or altered chemical reactions has so far been elusive. From alarge-scale reactive molecular dynamics simulation of the energetic materialTATB, we map molecular temperature and intramolecular strain energy prior toreaction to decomposition kinetics. Both temperature and intramolecular strainare shown to accelerate chemical kinetics. A detailed analysis of the atomistictrajectory shows that intramolecular strain can induce a mechanochemicalalteration of decomposition mechanisms. The results in this paper can informcontinuum-level chemistry models to account for a wide range of mechanochemicaleffects.

Extemporaneous Mechanochemistry: Shockwave Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy