CAJ | 학술논문

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。
위료탐토열역학수거적정도대정경완연소모의결과적영향，본문분별재B3LYP/6-31G（d，p）수평화G3수평상계산료정경완연소반응궤리중물충적열역학수거，분별용저사수거모의료정경완재불동조건하적절열화염온도화점화연시。동시대정경완연소반응적점화연시주료민감도분석，탐토료대점화영향교대적물충。모의결과표명：핵심궤리（C0-C4）적물충적열역학수거정도대정경완연소적모의결과구유교대영향，이C4이상물충적열역학수거정도대결과영향불대。
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 B 3LYP/6-31G(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 C 0-C4 species in core mechanism has a greater impact on combustion simulation results than for C 5-C7 species in expansion mechanism.