Chemistry and Transport Properties for Jet Fuel Combustion
Final rept. 1 Dec 2008-30 Nov 2012
MICHIGAN UNIV ANN ARBOR DEPT OF MECHANICAL ENGINEERING
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Combustion modeling is an essential tool for the prediction of flame characteristics as well as for the optimal design of combustors. Although, chemical kinetic mechanisms of hydrocarbons have been widely studied, molecular transport data of those species, especially for molecules with a large number of atoms, have not yet experienced similar focus. The Chapman- Enskog solution of the Boltzmann transport equation C- E, whose validity is limited to low- density gases with the assumption of spherical interactions between molecules, produces a mathematical expression for mutual diffusion coefficients. This equation, however, has been extensively employed to determine transport properties of significant non- spherical molecules in high temperature conditions. In addition, the C- E equation is difficult to apply since it requires the knowledge of collision integrals, collision diameters, and energy well depth, all of which are experimentally determined quantities for each pair of molecules. The goal of this study has been to determine accurate diffusion coefficients of hydrocarbons using all- atom molecular dynamics MD simulations and to propose new correlations to improve the prediction of diffusion coefficients for molecules with non- spherical symmetry. The effects of molecular structure on diffusion have been determined for components of jet fuel surrogates. The results have been compared with available experimental data.
- Physical Chemistry
- Solid State Physics
- Combustion and Ignition