Density functional theory study of the ignition mechanism of 2-Azido-N,N-Dimethylethanamine (DMAZ)

Peng Zhang, Chung K. Law

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

Abstract

The B3LYP density functional theory (DFT) was used to investigate the ignition mechanism for the hypergolic reaction of DMAZ with pure nitric acid (HNO3). Results identify two controlling reaction pathways that are both exothermically and kinetically favored. The first reaction is the proton transfer reaction from HNO3 to the amine nitrogen of DMAZ in the liquid phase. The second is the gas-phase reaction between DMAZ and NO2, which is the product from the thermal decomposition of HNO3. Compared with other non-azido hypergolic propellants, the azido group of DMAZ is found to play an important role in suppressing the proton transfer to the amine nitrogen and hence reducing the reactivity of DMAZ to be a hypergolic fuel. The results agree with recent experimental observations on the ignition delay of DMAZ with nitric acid.

Original languageEnglish (US)
Title of host publicationFall Technical Meeting of the Eastern States Section of the Combustion Institute 2011
PublisherCombustion Institute
Pages109-113
Number of pages5
ISBN (Electronic)9781622761258
StatePublished - Jan 1 2011
EventFall Technical Meeting of the Eastern States Section of the Combustion Institute 2011 - Storrs, United States
Duration: Oct 9 2011Oct 12 2011

Publication series

NameFall Technical Meeting of the Eastern States Section of the Combustion Institute 2011

Other

OtherFall Technical Meeting of the Eastern States Section of the Combustion Institute 2011
CountryUnited States
CityStorrs
Period10/9/1110/12/11

All Science Journal Classification (ASJC) codes

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

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    Zhang, P., & Law, C. K. (2011). Density functional theory study of the ignition mechanism of 2-Azido-N,N-Dimethylethanamine (DMAZ). In Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011 (pp. 109-113). (Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011). Combustion Institute.