Molecule-based approach for computing chemical-reaction rates in upper atmosphere hypersonic flows.

Gallis, Michail A. ; Bond, Ryan Bomar ; Torczynski, John Robert

关键词: CHEMICAL REACTIONS;    COMBUSTION;    HYPERSONIC FLOW;    REACTION KINETICS;    SIMULATION Molecular dynamics-Simulation methods.;    Chemical reaction;    Rate of-Mathematical models.;    Hypersonic flow.;   

DOI  :  10.2172/1023586
RP-ID  :  SAND2009-5286
PID  :  OSTI ID: 1023586
Others  :  TRN: US201119%%139

学科分类：化学（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

This report summarizes the work completed during FY2009 for the LDRD project 09-1332 'Molecule-Based Approach for Computing Chemical-Reaction Rates in Upper-Atmosphere Hypersonic Flows'. The goal of this project was to apply a recently proposed approach for the Direct Simulation Monte Carlo (DSMC) method to calculate chemical-reaction rates for high-temperature atmospheric species. The new DSMC model reproduces measured equilibrium reaction rates without using any macroscopic reaction-rate information. Since it uses only molecular properties, the new model is inherently able to predict reaction rates for arbitrary nonequilibrium conditions. DSMC non-equilibrium reaction rates are compared to Park's phenomenological non-equilibrium reaction-rate model, the predominant model for hypersonic-flow-field calculations. For near-equilibrium conditions, Park's model is in good agreement with the DSMC-calculated reaction rates. For far-from-equilibrium conditions, corresponding to a typical shock layer, the difference between the two models can exceed 10 orders of magnitude. The DSMC predictions are also found to be in very good agreement with measured and calculated non-equilibrium reaction rates. Extensions of the model to reactions typically found in combustion flows and ionizing reactions are also found to be in very good agreement with available measurements, offering strong evidence that this is a viable and reliable technique to predict chemical reaction rates.