Publications Details

Generating Skeletal Chemical Reaction Mechanisms for Post-Detonation Flows

Egeln Jr., Anthony A.; Houim, Ryan W.; Hewson, John C.

This report documents the generation of a skeletal chemical reaction mechanism for use with hemispherical pentaerythritol tetranitrate charges. Skeletal mechanisms can substantially reduce computation time while maintaining accuracy. The methodology within uses faster running sample simulations to build a representative thermodynamic state space. These thermodynamic states are used with a constant-volume reactor analysis and a reaction flow analysis to remove unimportant species and reactions from a full chemical reaction mechanism. For the given test case, this results in a 6x speedup in computation time for directly comparable simulations in 2D axisymmetric simulations. We see a 30x speedup in simulations in 3D Cartesian coordainates when compared to a prior full kinetics simulation. There is strong agreement between temperature and species mass fraction profiles between the full and skeletal chemical reaction mechanisms. These methodologies can be applied to any explosive, given the availability of sample simulations.