热力学数据精度对正庚烷燃烧模拟结果的影响  

Effect of the accuracy of thermodynamic data on n-heptane combustion simulation results

作　　者：华晓筱[1] 谈宁馨[1] 

机构地区：[1]四川大学化学工程学院,成都610065

出　　处：《化学研究与应用》2014年第2期250-254,共5页Chemical Research and Application

基　　金：国家自然科学基金(批准号:91016002)资助

摘　　要：为了探讨热力学数据的精度对正庚烷燃烧模拟结果的影响,本文分别在B3LYP/6-31G(d,p)水平和G3水平上计算了正庚烷燃烧反应机理中物种的热力学数据,分别用这些数据模拟了正庚烷在不同条件下的绝热火焰温度和点火延时。同时对正庚烷燃烧反应的点火延时做了敏感度分析,探讨了对点火影响较大的物种。模拟结果表明:核心机理(C0-C4)的物种的热力学数据精度对正庚烷燃烧的模拟结果具有较大影响,而C4以上物种的热力学数据精度对结果影响不大。In order to investigate effect of the accuracy of thermodynamic data on n-heptane combustion simulation results,original thermodynamic data of n-heptane combustion mechanism were replaced by quantum chemical calculation data. The thermodynamic data of all species were calculated at the B3LYP/6-31 G（ d, p）and G3 levels. Adiabatic flame temperatures and ignition delay times of n-heptane combustion under different conditions were simulated. Key species during ignition process also were investigated using sensitivity analysis method. Research results indicate that the accuracy of thermodynamic data for C0-CA species in core mechanism has a greater impact on combustion simulation results than for C5-C7 species in expansion mechanism.

关 键 词：热力学数据精度 正庚烷 燃烧 动力学模拟 

分 类 号：O643.1[理学—物理化学]