Development of a reaction mechanism for liquid-phase decomposition of guanidinium 5-amino tetrazolate

N. Kumbhakarna, Stefan Thynell

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The objective of this work is to formulate a detailed reaction mechanism of the decomposition of guanidinium 5-amino tetrazolate (GA) in the liquid phase using a combined experimental and computational approach. The experimental information comes from data published in the literature. The computational approach is based on using quantum mechanics for identifying species and determining the kinetic rates, resulting in 55 species and 85 elementary reactions. In these ab initio techniques, various levels of theory and basis sets were used. A continuum-based model for predicting species formation and mass loss of a TGA experiment was also developed and solved numerically, accounting for reversible chemical reactions and mass transfer in simulations of the GA decomposition process. The model accounts for reactions within the liquid phase and evaporation of several of the observed experimentally measured products. Simulation results for species concentrations and heat release were obtained, and these results were found to satisfactorily match the temporal experimental results previously published in literature for the decomposition of GA. Important reaction pathways in the proposed reaction scheme were identified based on a sensitivity analysis.

Original languageEnglish (US)
Pages (from-to)25-34
Number of pages10
JournalThermochimica Acta
Volume582
DOIs
StatePublished - Apr 20 2014

Fingerprint

Guanidine
liquid phases
Decomposition
decomposition
Liquids
Quantum theory
Sensitivity analysis
Chemical reactions
Evaporation
Mass transfer
sensitivity analysis
Kinetics
mass transfer
quantum mechanics
chemical reactions
simulation
evaporation
continuums
heat
Experiments

All Science Journal Classification (ASJC) codes

  • Instrumentation
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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Development of a reaction mechanism for liquid-phase decomposition of guanidinium 5-amino tetrazolate. / Kumbhakarna, N.; Thynell, Stefan.

In: Thermochimica Acta, Vol. 582, 20.04.2014, p. 25-34.

Research output: Contribution to journalArticle

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