Reactive dynamics study of hypergolic bipropellants

Monomethylhydrazine and dinitrogen tetroxide

Yi Liu, Sergey V. Zybin, Jiaqi Guo, Adri Van Duin, William A. Goddard

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

To gain an atomistic-level understanding on physical and chemical processes occurring at the interfaces of hypergolic propellants, we carried out the first reactive dynamic (ReaxFF) simulations to study the reactive hypergolic mixture of monomethylhydrazine (MMH) and dinitrogen tetroxide (NTO), in comparison with the ethanol (EtOH) and NTO mixture that is reactive but nonhypergolic. Our studies show that the MMH-NTO mixture releases energy more rapidly than the EtOH-NTO mixture upon mixing the fuels and oxidizers. We found that the major early chemical reactions between MMH and NTO are hydrogen abstractions and N-N bond scissions. The MMH-NTO mixture has more reaction channels than EtOH-NTO based on statistical analyses of chemical reaction events and channels at early stages of the dynamics. Analyzing the evolution of product distribution over reaction time shows that the oxidizer (NO2) diffuses into the fuels (MMH or EtOH) for the occurrence of reactions, demonstrating the influence of physical mixing on chemical reactions. Our simulations suggest that effective hypergolic systems require fuels with low energy barriers of H abstractions and/or bond scissions and oxidizers with large diffusion mobility for efficient physical mixing.

Original languageEnglish (US)
Pages (from-to)14136-14145
Number of pages10
JournalJournal of Physical Chemistry B
Volume116
Issue number48
DOIs
StatePublished - Dec 6 2012

Fingerprint

Monomethylhydrazine
monomethylhydrazines
liquid rocket propellants
oxidizers
Chemical reactions
chemical reactions
cleavage
fuel systems
Fuel systems
Energy barriers
propellants
Propellants
reaction time
Hydrogen
Ethanol
ethyl alcohol
simulation
nitrogen tetroxide
occurrences
energy

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Liu, Yi ; Zybin, Sergey V. ; Guo, Jiaqi ; Van Duin, Adri ; Goddard, William A. / Reactive dynamics study of hypergolic bipropellants : Monomethylhydrazine and dinitrogen tetroxide. In: Journal of Physical Chemistry B. 2012 ; Vol. 116, No. 48. pp. 14136-14145.
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Reactive dynamics study of hypergolic bipropellants : Monomethylhydrazine and dinitrogen tetroxide. / Liu, Yi; Zybin, Sergey V.; Guo, Jiaqi; Van Duin, Adri; Goddard, William A.

In: Journal of Physical Chemistry B, Vol. 116, No. 48, 06.12.2012, p. 14136-14145.

Research output: Contribution to journalArticle

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