Many-body mechanochemistry: Intramolecular strain in condensed matter chemistry
Phys. Rev. Materials 7, 075601 – Published 25 July, 2023
DOI: https://doi.org/10.1103/PhysRevMaterials.7.075601
Abstract
Molecular strains can greatly alter chemical reactions in covalent systems. Experimental and computational tools designed to characterize this have focused on simple elongation forces. Yet, mechanical loading in condensed matter results in complex, many-body deformations. Hence, we use four-body external potentials designed to reproduce these strains with reactive molecular dynamics. Mimicking these deformations results in significant lowering of activation barriers and different reaction pathways in the energetic material 1,3, 5-trinitro-2,4,6-triaminobenzene (TATB) and a lower-energy reaction pathway for isomerization in spiropyran.
