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Journal of Combustion
Volume 2014, Article ID 237049, 13 pages
Research Article

Development and Parametric Evaluation of a Tabulated Chemistry Tool for the Simulation of n-Heptane Low-Temperature Oxidation and Autoignition Phenomena

Laboratory of Heterogeneous Mixtures and Combustion Systems, Thermal Engineering Section, School of Mechanical Engineering, National Technical University of Athens, 9 Heroon Polytechniou Street, Polytechnioupoli Zografou, 15780 Athens, Greece

Received 30 December 2013; Revised 8 May 2014; Accepted 9 May 2014; Published 10 June 2014

Academic Editor: Michael Fairweather

Copyright © 2014 George Vourliotakis et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Accurate modelling of preignition chemical phenomena requires a detailed description of the respective low-temperature oxidative reactions. Motivated by the need to simulate a diesel oil spray evaporation device operating in the “stabilized” cool flame regime, a “tabulated chemistry” tool is formulated and evaluated. The tool is constructed by performing a large number of kinetic simulations, using the perfectly stirred reactor assumption. n-Heptane is used as a surrogate fuel for diesel oil and a detailed n-heptane mechanism is utilized. Three independent parameters (temperature, fuel concentration, and residence time) are used, spanning both the low-temperature oxidation and the autoignition regimes. Simulation results for heat release rates, fuel consumption and stable or intermediate species production are used to assess the impact of the independent parameters on the system’s thermochemical behaviour. Results provide the physical and chemical insight needed to evaluate the performance of the tool when incorporated in a CFD code. Multidimensional thermochemical behaviour “maps” are created, demonstrating that cool flame activity is favoured under fuel-rich conditions and that cool flame temperature boundaries are extended with increasing fuel concentration or residence time.