Coupling of Chemical Kinetics with Computational Fluid Dynamics in a Three-Dimensional Engine Model

The role of computer modeling has grown recently to integrate itself as an inseparable tool to experimental studies for the optimization of automotive engines and the development of future fuels. Traditionally, computer models rely on simplified global reaction steps to simulate the combustion and pollutant formation inside the internal combustion engine. With the current interest in advanced combustion modes and injection strategies, this approach depends on arbitrary adjustment of model parameters that could reduce credibility of the predictions. The purpose of this study is to enhance the combustion model of KIVA, a computational fluid dynamics code, by coupling its fluid mechanics solution with detailed kinetic reactions solved by the chemistry solver, CHEMKIN. As a result, an engine-friendly reaction mechanism for n-heptane was selected to simulate diesel oxidation. Each cell in the computational domain is considered as a perfectly-stirred reactor which undergoes adiabatic constant- volume combustion. The model was applied to an ideally-prepared homogeneous- charge compression-ignition combustion (HCCI) and direct injection (DI) diesel combustion. Ignition and combustion results show that the code successfully simulates the premixed HCCI scenario when compared to traditional combustion models. Direct injection cases, on the other hand, do not offer a reliable prediction mainly due to the lack of turbulent-mixing model, inherent in the perfectly-stirred reactor formulation. In addition, the model is sensitive to intake conditions and experimental uncertainties which require implementation of enhanced predictive tools. It is recommended that future improvements consider turbulent-mixing effects as well as optimization techniques to accurately simulate actual in-cylinder process with reduced computational cost. Furthermore, the model requires the extension of existing fuel oxidation mechanisms to include pollutant formation kinetics for emission control studies.

Conditions for observing IR chemiluminescence and the role of condensation in metal oxidation reactions

Infrared chemiluminescence (IRCL) studies of cw metal oxidation reactions wherein metal atoms entrained in a carrier gas were mixed with an oxidizer by means of a nozzle system are described. One goal of the work was to determine the vibrational distribution of the product molecule produced by the chemical reaction. In order to observe IRCL it was important to operate the system at the appropriate P-T point in the phase diagram of both the metal and metal salt, otherwise rapid condensation quenched any IRCL that was present. If the nucleation rate was greater 1010 3 than ~ cm-sec-I, then only "black body" radiation could be seen from the reaction. Most of the studies were on the Li/I2 system which is unique in that the phase diagrams of Li and LiI in the P-T ranges of interest are almost identical. This property permitted a relatively easy control with respect to condensation and the measurement of IRCL in the 10-28 um range for the excited LiI molecule.