Calculation of Multidimensional Flames Using Large Chemical Kinetics
A time-dependent, two-dimensional, detailed-chemistry computational fluid dynamics model, known as UNICORN (unsteady ignition and combustion using reactions), is used for solving complex flame problems. The unique features incorporated in UNICORN for handling extremely large chemical kinetics with ease and efficiency are discussed. A submixture concept that is used for evaluating transport properties is described. This concept increases the computational speed by a factor of five for a 208-species mechanism and is expected to have even higher efficiency with larger mechanisms. An implicit treatment for certain reaction-rate terms applied during the solution of species-conservation equations is described. Moving the reaction-rate source terms to the left-hand side of the partial differential equations eases the stiffness problem that is typically associated with combustion chemical kinetics. Computational speeds are further improved in UNICORN by completely integrating the chemical-kinetics mechanisms with the solution algorithm. A software-generated computational fluid dynamics approach is used to avoid the tedious and near-impossible task of manually integrating a large chemical-kinetics mechanism into a computational fluid dynamics code. Several calculations demonstrating the abilities of the UNICORN code are presented. Chemical-kinetics mechanisms up to 366 species and 3700 reaction steps are incorporated, and simulations for unsteady multidimensional flames are performed on personal computers. Making use of the robustness and efficiency of the UNICORN code, detailed chemical mechanisms developed for JP-8 fuel are tested for their accuracy, and a parametric study on the role of parent species of a surrogate mixture in predicting flame extinguishment is performed. Ease of changing chemical kinetics in the UNICORN code is demonstrated through the investigation of effects of additives in JP-8 fuel.