Chemical kinetic modelers make extensive use of shock tube ignition data in the development and validation of combustion reaction mechanisms. These data come from measurements using a range of diagnostics and a variety of shock tubes, fuels, and initial conditions. With the wide selection of data available, it is useful to realize that not all of the data are of all the same type or quality, nor are all the data suitable for simple, direct comparison with the predictions of reaction mechanisms. We present here a discussion of some guidelines for the comparison of shock tube ignition time data with reaction mechanism modeling. Areas discussed include: definitions of ignition time; ignition time correlations (with examples taken from recent n-heptane and iso-octane measurements); shock tube constant-volume behavior; shock tube diameter and boundary layer effects; carrier gas and impurity effects; and future needs and challenges in shock tube research.

Experimental data for ignition delay times and species time-histories (CH4) were obtained in mixtures diluted with CO2. Experiments were performed behind reflected shockwaves from temperatures of 1200 to 2000 K for pressures ranging from 1 to 11 atm. Ignition times were obtained from emission and laser absorption measurements. Current experimental data were compared with the predictions of detailed chemical kinetic models (available from literature) that will allow for accurate design and modeling of combustion systems.

An axi-symmetric shock-tube model has been developed to simulate the shock-wave propagation and reflection in both non-reactive and reactive flows. Simulations were performed for the full shock-tube geometry of the high-pressure shock tube facility at Texas A & M University. Computations were carried out in the CFD solver FLUENT based on the finite volume approach and the AUSM+ flux differencing scheme. Adaptive mesh refinement (AMR) algorithm was applied to the time-dependent flow fields to accurately capture and resolve the shock and contact discontinuities as well as the very fine scales associated with the viscous and reactive effects. A conjugate heat transfer model has been incorporated which enhanced the credibility of the simulations. The multi-dimensional, time-dependent numerical simulations resolved all of the relevant scales, ranging from the size of the system to the reaction zone scale. The robustness of the numerical model and the accuracy of the simulations were assessed through validation with the analytical ideal shock-tube theory and experimental data. The numerical method is first applied to the problem of axi-symmetric inviscid flow then viscous effects are incorporated through viscous modeling. The non-idealities in the shock tube have been investigated and quantified, notably the non-ideal transient behavior in the shock tube nozzle section, heat transfer effects from the hot gas to the shock tube side walls, the reflected shock/boundary layer interactions or what is known as bifurcation, and the contact surface/bifurcation interaction resulting into driver gas contamination. The non-reactive model is shown to be capable of accurately simulating the shock and expansion wave propagations and reflections as well as the flow non-uniformities behind the reflected shock wave. Both the inviscid and the viscous non-reactive models provided a baseline for the combustion model iii which involves elementary chemical reactions and requires the coupling of the chemistry with the flow fields adding to the complexity of the problem and thereby requiring tremendous computational resources. Combustion modeling focuses on the ignition process behind the reflected shock wave in undiluted and diluted Hydrogen test gas mixtures. Accurate representation of the Shock-tube reactive flow fields is more likely to be achieved by the means of the LES model in conjunction with the EDC model. The shock-tube CFD model developed herein provides valuable information to the interpretation of the shock-tube experimental data and to the understanding of the impact the facility-dependent non-idealities can have on the ignition delay time measurements.

We report results of high-temperature shock tube research aimed at improving knowledge of the combustion behavior of diesel, jet and related fuels. Research was conducted in four Stanford shock tube facilities and focused on the following topics: (1) development of the aerosol shock tube; (2) ignition delay time measurements of gaseous jet fuels (JP-8 and Jet-A) and surrogate components at high pressures and low temperatures; (3) laser absorption measurements of species time-histories for OH radicals and alkanes; (4) ignition delay times of n-dodecane, jet fuel and diesel using the aerosol shock tube technique; and (5) improving shock tube performance and modeling.

Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45, gives an overview of the different steps involved in the development and application of detailed kinetic mechanisms, mainly relating to pyrolysis and combustion processes. The book is divided into two parts that cover the chemistry and kinetic models and then the numerical and statistical methods. It offers a comprehensive coverage of the theory and tools needed, along with the steps necessary for practical and industrial applications. - Details thermochemical properties and "ab initio" calculations of elementary reaction rates - Details kinetic mechanisms of pyrolysis and combustion processes - Explains experimental data for improving reaction models and for kinetic mechanisms assessment - Describes surrogate fuels and molecular reconstruction of hydrocarbon liquid mixtures - Describes pollutant formation in combustion systems - Solves and validates the kinetic mechanisms using numerical and statistical methods - Outlines optimal design of industrial burners and optimization and dynamic control of pyrolysis furnaces - Outlines large eddy simulation of turbulent reacting flows