A criterion based on computational singular perturbation for the construction of reduced mechanism for dimethyl ether oxidation | Zendy

Zuozhu Wu | Zendy; Xinqi Qiao | Zendy; Zhen Huang | Zendy

Open Access

A criterion based on computational singular perturbation for the construction of reduced mechanism for dimethyl ether oxidation

Author(s) -

Zuozhu Wu,

Xinqi Qiao,

Zhen Huang

Publication year - 2013

Publication title -

journal of the serbian chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.227

H-Index - 45

eISSN - 1820-7421

pISSN - 0352-5139

DOI - 10.2298/jsc121122023w

Subject(s) - dimethyl ether , singular perturbation , laminar flow , perturbation (astronomy) , equivalence (formal languages) , reaction mechanism , chemistry , equivalence ratio , kinetics , mechanism (biology) , ether , ignition system , mathematics , laminar flame speed , mechanics , thermodynamics , materials science , diffusion flame , combustion , physics , mathematical analysis , catalysis , organic chemistry , classical mechanics , combustor , discrete mathematics , quantum mechanics

A criterion based on the computational singular perturbation (CSP) method is proposed in order to determine the number of quasi-steady state (QSS) species. This criterion is employed for the reduction of a detailed chemical kinetics mechanism for the oxidation of dimethyl ether (DME), involving 55 species and 290 reactions, leading to a 20 steps reduced mechanism which involves 26 species. A software package, named I-CSP, was developed to make the reduction process algorithmic. Input to the I-CSP includes (i) the detailed mechanism, (ii) the numerical solution of the problem for a specific set of operating conditions, (iii) the number of quasi steady state (QSS) species. The resulting reduced mechanism was validated both in homogenous reactor, including auto-ignition and PSR, over a wide range of pressures and equivalence ratios, and in a one-dimensional, unstretched, premixed, laminar steady DME/Air flame. Comparison of the results calculated with the detailed and the reduced mechanisms shows excellent agreement in the case of homogenous reactor, but discrepancies can be observed in the case of the premixed laminar flame

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