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Issue 30, 2008
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Formation and decay of tetrazane derivatives—a Car–Parrinello molecular dynamics study

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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.

Graphical abstract: Formation and decay of tetrazane derivatives—a Car–Parrinello molecular dynamics study

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Publication details

The article was received on 11 Oct 2007, accepted on 06 May 2008 and first published on 19 Jun 2008


Article type: Paper
DOI: 10.1039/B715740A
Citation: Phys. Chem. Chem. Phys., 2008,10, 4383-4392
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    Formation and decay of tetrazane derivatives—a Car–Parrinello molecular dynamics study

    C. Nonnenberg and I. Frank, Phys. Chem. Chem. Phys., 2008, 10, 4383
    DOI: 10.1039/B715740A

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