Many-body mechanochemistry: Intramolecular strain in condensed matter chemistry
Source abstract
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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Energetic Materials and Combustion · Crystallography and molecular interactions · Force Microscopy Techniques and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
School of Materials Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907, USA
Funding
Army Research Laboratory · Office of Naval Research · Multidisciplinary University Research Initiative
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