Development of a chemical reaction mechanism for aqueous hydroxylammonium nitrate

K. Q. Zhang, S. T. Thynell

Research output: Contribution to conferencePaper

Abstract

A mechanism for reactions of HAN in solution is proposed based on ab initio calculations and comparisons with experimental data. The G4(MP2) compound method with CPCM solvation model provided reasonably accurate predictions on Gibbs free energy changes and free energies of activation for elementary reactions identified in this paper. The proposed mechanism accounts for the autocatalytic behavior of HNO3 in the aqueous HAN system. Simulation results by adopting a zero-dimensional transient model show reasonable agreement with experimental data. Several characteristics observed in experiments are discussed and possible explanations are given based on results from sensitivity analysis and a simple kinetic analysis.

Original languageEnglish (US)
StatePublished - Jan 1 2016
Event2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016 - Princeton, United States
Duration: Mar 13 2016Mar 16 2016

Other

Other2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016
CountryUnited States
CityPrinceton
Period3/13/163/16/16

Fingerprint

Nitrates
nitrates
Chemical reactions
chemical reactions
Solvation
sensitivity analysis
Gibbs free energy
Free energy
Sensitivity analysis
solvation
Chemical activation
free energy
activation
Kinetics
kinetics
predictions
simulation
Experiments
energy
compound G4

All Science Journal Classification (ASJC) codes

  • Mechanical Engineering
  • Physical and Theoretical Chemistry
  • Chemical Engineering(all)

Cite this

Zhang, K. Q., & Thynell, S. T. (2016). Development of a chemical reaction mechanism for aqueous hydroxylammonium nitrate. Paper presented at 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016, Princeton, United States.
Zhang, K. Q. ; Thynell, S. T. / Development of a chemical reaction mechanism for aqueous hydroxylammonium nitrate. Paper presented at 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016, Princeton, United States.
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Zhang, KQ & Thynell, ST 2016, 'Development of a chemical reaction mechanism for aqueous hydroxylammonium nitrate' Paper presented at 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016, Princeton, United States, 3/13/16 - 3/16/16, .

Development of a chemical reaction mechanism for aqueous hydroxylammonium nitrate. / Zhang, K. Q.; Thynell, S. T.

2016. Paper presented at 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016, Princeton, United States.

Research output: Contribution to conferencePaper

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AU - Thynell, S. T.

PY - 2016/1/1

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N2 - A mechanism for reactions of HAN in solution is proposed based on ab initio calculations and comparisons with experimental data. The G4(MP2) compound method with CPCM solvation model provided reasonably accurate predictions on Gibbs free energy changes and free energies of activation for elementary reactions identified in this paper. The proposed mechanism accounts for the autocatalytic behavior of HNO3 in the aqueous HAN system. Simulation results by adopting a zero-dimensional transient model show reasonable agreement with experimental data. Several characteristics observed in experiments are discussed and possible explanations are given based on results from sensitivity analysis and a simple kinetic analysis.

AB - A mechanism for reactions of HAN in solution is proposed based on ab initio calculations and comparisons with experimental data. The G4(MP2) compound method with CPCM solvation model provided reasonably accurate predictions on Gibbs free energy changes and free energies of activation for elementary reactions identified in this paper. The proposed mechanism accounts for the autocatalytic behavior of HNO3 in the aqueous HAN system. Simulation results by adopting a zero-dimensional transient model show reasonable agreement with experimental data. Several characteristics observed in experiments are discussed and possible explanations are given based on results from sensitivity analysis and a simple kinetic analysis.

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Zhang KQ, Thynell ST. Development of a chemical reaction mechanism for aqueous hydroxylammonium nitrate. 2016. Paper presented at 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016, Princeton, United States.