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Incorporation of Detailed Chemical Mechanisms in Reactive Flow Simulations Using Element-Flux Analysis

Summary: Incorporation of Detailed Chemical Mechanisms in Reactive Flow Simulations
Using Element-Flux Analysis
Kaiyuan He, Ioannis P. Androulakis, and Marianthi G. Ierapetritou*
Department of Chemical and Biochemical Engineering, Rutgers, The State UniVersity of New Jersey,
Piscataway, New Jersey 08854
An on-the-fly mechanism reduction approach for coupling complex chemistry and computational fluid dynamics
(CFD) is proposed in this paper. The approach consists of element flux analysis and identification of active
species and reactions based on flux magnitudes. A reduced mechanism involving the active species and reactions
is generated to describe the local chemistry. The approach is applied dynamically in the CFD calculation by
generating a locally accurate reduced mechanism for every computational cell and time step, enabling on-
the-fly reduction. The emphasis of this work is on the numerical study of stratified homogeneous charge
compression ignition (HCCI) combustion with detailed chemistry by using the proposed on-the-fly reduction
scheme. A mechanism of n-heptane combustion with 161 species and 1540 reactions is used as the detailed
mechanism in the simulation. KIVA-3V and CHEMKIN are used as the computational platforms. On-the-fly
reduction predictions of species concentrations, temperature, and pressure are in excellent agreement with
solutions obtained with the detailed mechanism but at a tremendously reduced CPU time. The on-the-fly
reduction approach enables detailed characterizations of in-cylinder behaviors in stratified HCCI engines by
incorporating detailed chemical kinetics in engine CFD computations.
With increasing computational capability in recent years,


Source: Androulakis, Ioannis (Yannis) - Biomedical Engineering Department & Department of Chemical and Biochemical Engineering, Rutgers University


Collections: Engineering; Biology and Medicine