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Developing Reaction Chemistry Models from Reactive Molecular Dynamics: TATB
Author(s) -
Kober Edward M.
Publication year - 2022
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.202100386
Subject(s) - tatb , detonation , chemistry , arrhenius equation , thermodynamics , chemical physics , computational chemistry , materials science , physics , organic chemistry , activation energy , explosive material
Reactive Molecular Dynamic (RMD) are used to simulate the cook‐off chemistry of TATB at a variety of fixed density and fixed temperature conditions. The chemical transformations are monitored using a Coordination Geometry Analysis (CGA) approach which tracks which atom types are bonded to each specific atom. This particularly identifies oxidation state changes that occur during the transformations. Correlations between these different chemical changes are identified using a Non‐negative Matrix Factorization (NMF) approach. These identify reduced order chemistry models for the TATB system which contains six components whose concentration profiles are a function of both the temperature and density/pressure. The time histories of these transformations appear to show exponential growth/decay properties that could be fit with Arrhenius rates. These components should form the basis of deflagration rate models for these materials which could then be used in mesoscale simulations to analyze accidental initiation, shock‐to‐detonation and detonation propagation.