First principles study of the ignition mechanism for hypergolic bipropellants: N,N,N',N'-tetramethylethylenediamine (TMEDA) and N,N,N',N'-tetramethylmethylenediamine (TMMDA) with nitric acid

Journal of Physical Chemistry A

Volumn 115, Issue 20, 2011, Pages 5221-5229

  Liu, Wei Guang ^a   Dasgupta, Siddharth ^a   Zybin, Sergey V ^a   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC LEVELS; BOND ENERGIES; C-C DOUBLE BONDS; DIMETHYLAMINES; DIPROTONATION; ELECTROSTATIC REPULSION; EXOTHERMICITY; FIRST-PRINCIPLES STUDY; HYPERGOLIC BIPROPELLANTS; IGNITION DELAYS; IGNITION MECHANISMS; LONE PAIR ELECTRONS; REACTION MECHANISM; REACTIVE SPECIES; SALT FORMATION; SHORTER IGNITION DELAY; SINGLE BOND; TETRAMETHYLETHYLENEDIAMINE;

AMINES; BOND STRENGTH (CHEMICAL); DENSITY FUNCTIONAL THEORY; IGNITION; PARAFFINS; QUANTUM CHEMISTRY; QUANTUM THEORY;

NITRIC ACID;

EID: 79959336066     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp202021s     Document Type: Article

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