Methyl Butanoate의 상세 화학 반응 메커니즘 자동 축소화를 통한 기초 반응 메커니즘의 생성 및 검증

• Published in: 한국연소학회지 Vol. 21; no. 3; pp. 16 - 23
• Main Authors: 이영재(Youngjae Lee), 허강열(Kang Y. Huh)
• Format: Journal Article
• Language: Korean
• Published: 한국연소학회 2016
• Subjects: 기계공학; Skeletal mechanism generation; Methyl butanoate; Ignition delay; Soybean biodiesel
• ISSN: 1226-0959; 2466-2089

In this study, skeletal mechanisms are produced by directed relation graph with specified threshold value and sensitivity analysis based on species database from the directed relation graph. Skeletal mechanism is optimized through the elimination of unimportant reaction steps by computational singular perturbation importance index. Reduction is performed for the detailed mechanism of methyl butanoate consisting of 264 species and 1219 elementary reactions. Validation shows acceptable agreement for auto-ignition delays in wide parametric ranges of pressure, temperature and equivalence ratio. Methyl butanoate has been proposed as a simple biodiesel surrogate although the alkyl chain consists of four carbon atoms. The resulting surrogate mechanism for n-heptane and MB consists of 76 species and 226 reaction steps including those for NOx.