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Another method of radical formation is the elimination process. It is the opposite of the addition route and is driven by the instability of the radical. For example, as depicted in Figure 1, dibenzoyl peroxide yields a pair of unstable radicals upon homolysis. Given its instability, this radical spontaneously undergoes elimination via a C–C bond cleavage to form a relatively more stable phenyl radical. The mechanism involves cleavage of the bond between the α and β positions...
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Search for the Decomposition Process of 2,4,6-Trinitrotoluene by an Evolutionary Algorithm.

Takahiro Ishikawa1, Koichi Kusakabe2, Yuto Makino3

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This study investigates the decomposition of 2,4,6-trinitrotoluene (TNT) crystals with added hydrogen radicals. The research reveals that a specific number of hydrogen radicals significantly reduces TNT

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Area of Science:

  • Computational chemistry
  • Materials science
  • Chemical kinetics

Background:

  • 2,4,6-trinitrotoluene (TNT) is a widely used explosive.
  • Understanding TNT decomposition pathways is crucial for safety and material science.
  • Previous studies have explored TNT stability, but detailed mechanisms with radical interactions are less understood.

Purpose of the Study:

  • To explore stable states in 2,4,6-trinitrotoluene (TNT) crystal systems with added hydrogen radicals (Hadd).
  • To gain insights into the decomposition process of TNT using computational methods.
  • To identify the optimal number of Hadd's for maximum energy reduction in TNT systems.

Main Methods:

  • Utilized a structure-search scheme based on first-principles calculations.
  • Employed an evolutionary algorithm (EA) with three operators (displacement, permutation, mating) acting on Hadd's.
  • Investigated systems with varying numbers of Hadd's (n=1-8) and constructed formation energy convex-hull diagrams.

Main Results:

  • Identified the system with n=6 Hadd's as having the largest energy reduction.
  • Observed the transformation of five out of eight TNT molecules into various products, including NO, H2O, and complex organic compounds.
  • Analyzed structural transformations, noting Hadd's react with C, N, and O in TNT, forming six-membered rings and leading to partial decomposition.

Conclusions:

  • The addition of hydrogen radicals significantly impacts TNT stability and decomposition pathways.
  • A specific concentration of Hadd's (n=6) leads to substantial energy reduction and molecular transformation.
  • The decomposition mechanism involves initial reactions of Hadd's with TNT components, followed by bonding of partially decomposed fragments.