Biswas, P. ; Ahirwar, P. ; Nandagopal, S. ; Kumar, A. ; Namboothiri, Irishi ; Chowdhury, Arindrajit ; Kumbhakarna, Neeraj (2019) A search for alternative solid rocket propellant oxidizers In: 12th Asia-Pacific Conference on Combustion.
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Abstract
Carbon-based caged and heterocyclic compounds tend to have strained molecular structures leading to high heats of formation and energetic behavior. In the current paper, molecular modelling calculations for 10 caged compounds of this type along with 2 strained aliphatic compounds and 4 simple cyclic chains are presented in view of their possible use as oxidizers in propulsion applications. Density functional theory (B3LYP) was employed for the geometry optimization of the proposed molecular structure using the 6-311++G(d,p) basis set. Heats of formation of the compounds were calculated using the molecular modeling results and their specific impulses were computed using the NASA CEA [1] software package to evaluate their potentials as propellant oxidizers.
Item Type: | Conference or Workshop Item (Paper) |
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Source: | Copyright of this article belongs to Combustion Institute. |
Keywords: | Combustion; Molecular Modeling; Molecular Structure; NASA; Rockets; Solid Propellants; Aliphatic Compound; Energetic Behavior; Geometry Optimization; Heats Of Formation; Heterocyclic Compound; Propulsion Applications; Solid Rocket Propellant; Specific Impulse; Density Functional Theory. |
ID Code: | 121310 |
Deposited On: | 14 Jul 2021 08:53 |
Last Modified: | 14 Jul 2021 08:53 |
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