Details
| Original language | English |
|---|---|
| Pages (from-to) | 4383-4392 |
| Number of pages | 10 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 10 |
| Issue number | 30 |
| Publication status | Published - 19 Jun 2008 |
Abstract
The complications during flight 510 of the Ariane Project were ascribed to problems in the upper stage engine that employs the bipropellant monomethylhydrazine (MMH) and nitrogen tetroxide (NTO). This has led to the question what conditions or reactions possibly cause an uncontrolled behaviour in the combustion process of MMH/NTO. We use first-principles molecular dynamics to investigate the reactions of the hypergolic mixture in different chemical situations. It was possible to observe the ultrafast redox reaction between the reactants on the timescale of an unconstrained simulation. We show that electrostatic attraction is crucial for the understanding of this reaction. Besides a cold reaction preceding the ignition, a reaction path leading to the highly reactive compound dimethyltetrazane could be identified.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Physical Chemistry Chemical Physics, Vol. 10, No. 30, 19.06.2008, p. 4383-4392.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Formation and decay of tetrazane derivatives
T2 - A Car-Parrinello molecular dynamics study
AU - Nonnenberg, Christel
AU - Frank, Irmgard
PY - 2008/6/19
Y1 - 2008/6/19
N2 - The complications during flight 510 of the Ariane Project were ascribed to problems in the upper stage engine that employs the bipropellant monomethylhydrazine (MMH) and nitrogen tetroxide (NTO). This has led to the question what conditions or reactions possibly cause an uncontrolled behaviour in the combustion process of MMH/NTO. We use first-principles molecular dynamics to investigate the reactions of the hypergolic mixture in different chemical situations. It was possible to observe the ultrafast redox reaction between the reactants on the timescale of an unconstrained simulation. We show that electrostatic attraction is crucial for the understanding of this reaction. Besides a cold reaction preceding the ignition, a reaction path leading to the highly reactive compound dimethyltetrazane could be identified.
AB - The complications during flight 510 of the Ariane Project were ascribed to problems in the upper stage engine that employs the bipropellant monomethylhydrazine (MMH) and nitrogen tetroxide (NTO). This has led to the question what conditions or reactions possibly cause an uncontrolled behaviour in the combustion process of MMH/NTO. We use first-principles molecular dynamics to investigate the reactions of the hypergolic mixture in different chemical situations. It was possible to observe the ultrafast redox reaction between the reactants on the timescale of an unconstrained simulation. We show that electrostatic attraction is crucial for the understanding of this reaction. Besides a cold reaction preceding the ignition, a reaction path leading to the highly reactive compound dimethyltetrazane could be identified.
UR - http://www.scopus.com/inward/record.url?scp=47949109053&partnerID=8YFLogxK
U2 - 10.1039/b715740a
DO - 10.1039/b715740a
M3 - Article
C2 - 18654677
AN - SCOPUS:47949109053
VL - 10
SP - 4383
EP - 4392
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 30
ER -