Computationally Based Design and Screening of Hypergolic Multiamines
ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD
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Seeking to identify structural features of saturated, all tertiary, alkyl multiamines STAMs that correlate with hypergolic ignition delays, conformers of STAMS whose ignition delays have been measured were established through density functional theory-based calculations. Examined from the standpoint of lone pairC-N and C-C bond orientations, a correlation is suggested. Conformers of 1,3-dimethylimidizolidine DMIZ, a notional hypergol whose synthesis and testing was originally recommended for other reasons, were therefore characterized. On the basis of the characterization, it is expected to have a short ignition delay. Moreover, estimates of DMIZs density specific impulse indicate that its performance will be competitive with hydrazine-based fuels. The lowest energy structure of a second notional hypergol 1,3-dimethylhexahydropyrimidine DMHHP has a lone pairlone pair orientation unlike any found in previously tested STAMs. The results suggest that the potential of STAMs as replacements for hydrazines in hypergolic propulsion systems may not yet be fully realized, and that the synthesis and testing of DMIZ and DMHHP should be pursued.
- Organic Chemistry
- Combustion and Ignition
- Liquid Rocket Propellants