First-Principles Molecular Dynamics of Monomethylhydrazine and Nitrogen Dioxide.

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Summary of "First-Principles Molecular Dynamics of Monomethylhydrazine and Nitrogen Dioxide."

The exploration of chemical reactions preceding ignition is essential for the development of ideal hypergolic propellants. Unexpected reaction pathways of a hypergolic mixture comprised of monomethylhydrazine and nitrogen dioxide are predicted through a cooperative combination of (i) spin-unrestricted ab initio molecular dynamics (AIMD) and (ii) wave packet dynamics of protons. Ensembles of AIMD trajectories reveal a sequence of reaction steps for proton transfer and the rupture of C-N bond. The details of proton transfer are explored by wave packet dynamics on the basis of an ab initio potential energy surface from the AIMD trajectory. The possibility of spontaneous ignition of this hypergolic mixture at the room temperature is predicted as a quantized feature of proton transfer dynamics.


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This article was published in the following journal.

Name: The journal of physical chemistry letters
ISSN: 1948-7185


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