Development of a chemical reaction mechanism for aqueous hydroxylammonium nitrate

K. Q. Zhang; S. T. Thynell

Development of a chemical reaction mechanism for aqueous hydroxylammonium nitrate

K. Q. Zhang, S. T. Thynell

Research output: Contribution to conference › Paper › peer-review

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 language	English (US)
State	Published - 2016
Event	2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016 - Princeton, United States Duration: Mar 13 2016 → Mar 16 2016

Other

Other	2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016
Country/Territory	United States
City	Princeton
Period	3/13/16 → 3/16/16

All Science Journal Classification (ASJC) codes

Mechanical Engineering
Physical and Theoretical Chemistry
General Chemical Engineering

Cite this

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title = "Development of a chemical reaction mechanism for aqueous hydroxylammonium nitrate",

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.",

author = "Zhang, {K. Q.} and Thynell, {S. T.}",

note = "Funding Information: The authors acknowledge the support from the Air Force Office of Scientific Research under grant number FA9550-13-1-0004. Publisher Copyright: {\textcopyright} 2016, Eastern States Section of the Combustion Institute. All rights reserved.; 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016 ; Conference date: 13-03-2016 Through 16-03-2016",

year = "2016",

language = "English (US)",

}

TY - CONF

T1 - Development of a chemical reaction mechanism for aqueous hydroxylammonium nitrate

AU - Zhang, K. Q.

AU - Thynell, S. T.

N1 - Funding Information: The authors acknowledge the support from the Air Force Office of Scientific Research under grant number FA9550-13-1-0004. Publisher Copyright: © 2016, Eastern States Section of the Combustion Institute. All rights reserved.

PY - 2016

Y1 - 2016

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.

UR - http://www.scopus.com/inward/record.url?scp=84971516771&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84971516771&partnerID=8YFLogxK

M3 - Paper

AN - SCOPUS:84971516771

T2 - 2016 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2016

Y2 - 13 March 2016 through 16 March 2016

ER -

Development of a chemical reaction mechanism for aqueous hydroxylammonium nitrate

Abstract

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All Science Journal Classification (ASJC) codes

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