物理化学学报
物理化學學報
물이화학학보
ACTA PHYSICO-CHIMICA SINICA
2014年
2期
210-216
,共7页
正癸烷%特征值分析%机理简化%骨架机理%总包机理
正癸烷%特徵值分析%機理簡化%骨架機理%總包機理
정계완%특정치분석%궤리간화%골가궤리%총포궤리
n-Decane%Eigenvalue analysis%Mechanism reduction%Skeletal mechanism%Reduced mechanism
使用基于特征值分析的骨架简化方法对由118个组分和527个反应构成的正癸烷详细机理进行了简化,获得了一个由70个组分、327个基元反应组成的骨架机理;采用基于特征值分析的计算奇异摄动(CSP)简化方法对骨架机理进行进一步简化,得到一个38组分、34步的总包简化机理。通过对简化机理、骨架机理和详细机理的对比发现,简化机理和骨架机理能够很好地再现详细机理的特性,并能够描述正癸烷的主要燃烧特性,为进一步实现耦合化学反应动力学与流体力学的工程计算,提高计算效率提供了可用的燃烧模型。
使用基于特徵值分析的骨架簡化方法對由118箇組分和527箇反應構成的正癸烷詳細機理進行瞭簡化,穫得瞭一箇由70箇組分、327箇基元反應組成的骨架機理;採用基于特徵值分析的計算奇異攝動(CSP)簡化方法對骨架機理進行進一步簡化,得到一箇38組分、34步的總包簡化機理。通過對簡化機理、骨架機理和詳細機理的對比髮現,簡化機理和骨架機理能夠很好地再現詳細機理的特性,併能夠描述正癸烷的主要燃燒特性,為進一步實現耦閤化學反應動力學與流體力學的工程計算,提高計算效率提供瞭可用的燃燒模型。
사용기우특정치분석적골가간화방법대유118개조분화527개반응구성적정계완상세궤리진행료간화,획득료일개유70개조분、327개기원반응조성적골가궤리;채용기우특정치분석적계산기이섭동(CSP)간화방법대골가궤리진행진일보간화,득도일개38조분、34보적총포간화궤리。통과대간화궤리、골가궤리화상세궤리적대비발현,간화궤리화골가궤리능구흔호지재현상세궤리적특성,병능구묘술정계완적주요연소특성,위진일보실현우합화학반응동역학여류체역학적공정계산,제고계산효솔제공료가용적연소모형。
Based on the eigenvalue analysis reduction method, a detailed mechanism of n-decane with 118 species and 527 reactions was simplified. A skeletal mechanism with 70 species and 327 reactions was thus obtained. The computational singular perturbation (CSP) reduction method, which is based on eigenvalue analysis, was subsequently used to simplify the skeletal mechanism, and a reduced mechanism with 38 species and 34 reaction steps was developed. Comparison between the reduced mechanism, skeletal mechanism, and detailed mechanism showed that the reduced and skeletal mechanisms could reproduce the characteristics of the detailed mechanism and give the combustion characteristics of n-decane. The development of these models represents a significant step toward coupling of chemical reaction kinetics with computational fluid dynamics, and is a good basis for improving computational efficiency.