Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision

摘要: At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking chemical bonds of materials. The interaction between and be classified as mechanochemistry. An example archetypal mechanochemistry occurs at nanoscale in anisotropic detonating a broad class layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study collision, which quantum dynamic simulations binary collisions vdW crystallites, TATB molecules, reveal atomistic mechanisms shock sensitivity. highly sensitive lateral collision was found originate from twisting bending nitro-groups mediated strong intra-layer hydrogen bonds. This causes closing electronic energy gap inverse Jahn–Teller effect. On other hand, insensitive normal multilayers are accomplished more delocalized deformations Our nano-collision studies provide much needed understanding for rational design nanomaterials detonation synthesis novel nanomaterials.