基于特征值分析的正癸烷骨架和总包简化机理

引用本文: 钟北京, 姚通, 文斐. 基于特征值分析的正癸烷骨架和总包简化机理[J]. 物理化学学报, 2014, 30(2): 210-216. doi: 10.3866/PKU.WHXB201312103 shu

Citation: ZHONG Bei-Jing, YAO Tong, WEN Fei. Skeletal and Reduced Mechanisms of n-Decane Simplified with Eigenvalue Analysis[J]. Acta Physico-Chimica Sinica, 2014, 30(2): 210-216. doi: 10.3866/PKU.WHXB201312103 shu

基于特征值分析的正癸烷骨架和总包简化机理

钟北京 ^1, ,
姚通 ^1, ,
文斐 ^2,

基金项目:
国家自然科学基金(51036004)资助项目 (51036004)

摘要:

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.

关键词:

English

Skeletal and Reduced Mechanisms of n-Decane Simplified with Eigenvalue Analysis

1.
1 School of Aerospace, Tsinghua University, Beijing 100084, P. R. China;
2 Beijing Power Machinery Institute, Beijing 100074, P. R. China
Received Date: 27 September 2013
Available Online: 23 January 2014
Fund Project:
国家自然科学基金(51036004)资助项目

Abstract:

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 od basis for improving computational efficiency.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

基于特征值分析的正癸烷骨架和总包简化机理

English

Skeletal and Reduced Mechanisms of n-Decane Simplified with Eigenvalue Analysis

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

基于特征值分析的正癸烷骨架和总包简化机理

English

Skeletal and Reduced Mechanisms of n-Decane Simplified with Eigenvalue Analysis

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

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