Details
| Original language | English |
|---|---|
| Pages (from-to) | 4586-4589 |
| Number of pages | 4 |
| Journal | Angewandte Chemie - International Edition |
| Volume | 43 |
| Issue number | 35 |
| Publication status | Published - 6 Sept 2004 |
| Externally published | Yes |
Abstract
Highly reactive intermediates, such as that shown, which arise under special conditions in hypergolic mixtures of monomethylhydrazine and nitrogen tetroxide, may trigger uncontrolled reaction behavior. Car-Parrinello molecular dynamics simulations provide an insight into the complex reactions on very short timescales.
Keywords
- Density functional calculations, Hypergolic mixtures, Quantum chemistry, Reactive intermediates
ASJC Scopus subject areas
- Chemical Engineering(all)
- Catalysis
- Chemistry(all)
- General Chemistry
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In: Angewandte Chemie - International Edition, Vol. 43, No. 35, 06.09.2004, p. 4586-4589.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Ultrafast cold reactions in the bipropellant monomethylhydrazine/nitrogen tetroxide
T2 - CPMD simulations
AU - Nonnenberg, Christel
AU - Frank, Irmgard
AU - Klapötke, Thomas M.
PY - 2004/9/6
Y1 - 2004/9/6
N2 - Highly reactive intermediates, such as that shown, which arise under special conditions in hypergolic mixtures of monomethylhydrazine and nitrogen tetroxide, may trigger uncontrolled reaction behavior. Car-Parrinello molecular dynamics simulations provide an insight into the complex reactions on very short timescales.
AB - Highly reactive intermediates, such as that shown, which arise under special conditions in hypergolic mixtures of monomethylhydrazine and nitrogen tetroxide, may trigger uncontrolled reaction behavior. Car-Parrinello molecular dynamics simulations provide an insight into the complex reactions on very short timescales.
KW - Density functional calculations
KW - Hypergolic mixtures
KW - Quantum chemistry
KW - Reactive intermediates
UR - http://www.scopus.com/inward/record.url?scp=5344227002&partnerID=8YFLogxK
U2 - 10.1002/anie.200454093
DO - 10.1002/anie.200454093
M3 - Article
AN - SCOPUS:5344227002
VL - 43
SP - 4586
EP - 4589
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
SN - 1433-7851
IS - 35
ER -