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 / Conference proceedingConference article published in proceeding or bookAcademic researchpeer-review

1 Citation (Scopus)

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 HNO3to 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
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
Publication statusPublished - 1 Jan 2011
Externally publishedYes
EventFall Technical Meeting of the Eastern States Section of the Combustion Institute 2011 - Storrs, United States
Duration: 9 Oct 201112 Oct 2011

Conference

ConferenceFall Technical Meeting of the Eastern States Section of the Combustion Institute 2011
Country/TerritoryUnited States
CityStorrs
Period9/10/1112/10/11

ASJC Scopus subject areas

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

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