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国际能源材料和化学驱动期刊
ESCI SJR: 0.142 SNIP: 0.16 CiteScore™: 0.29

ISSN 打印: 2150-766X
ISSN 在线: 2150-7678

国际能源材料和化学驱动期刊

DOI: 10.1615/IntJEnergeticMaterialsChemProp.2013005403
pages 27-40

COMPUTATIONALLY BASED DEVELOPMENT OF CHEMICAL KINETICS MECHANISMS FOR MODELING THE COMBUSTION CHAMBER DYNAMICS OF ROCKET PROPULSION SYSTEMS

Michael McQuaid
U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland, USA
Chiung-Chu Chen
U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland, USA
Anthony J. Kotlar
US Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005-5066, USA
William R. Anderson
U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland, USA
Michael J. Nusca
U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland, USA

ABSTRACT

The U.S. Army Research Laboratory is developing finite-rate, gas-phase chemical kinetics mechanisms for use in modeling the combustion chamber dynamics of novel rocket propulsion systems. For propellant systems whose combustion chemistry has not been previously investigated at a fundamental level, postulated reaction paths are simulated with quantum chemistry methods, and predictions for individual paths are converted to kinetic rate expressions using transition state theory. Rate expressions for individual reactions are then assembled to yield detailed mechanisms whose reasonableness for specific applications are evaluated by employing them to model relevant measured data. Detailed mechanisms then serve as the basis for deriving reaction sets that can be employed as submodels in computational fluid dynamics codes. This approach has been successfully employed to develop submodels for a number of hypergolic (liquid) bipropellant combinations and a (liquid-solid) hybrid system. It is also being employed to develop submodels for (solid) minimum-smoke propellant formulations. This paper discusses the application, efficacy, and benefits of the approach through the presentation of some representative examples.


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