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Reactive Molecular Dynamics Simulation on Thermal Decomposition of n-Heptane
Juan-qin Li*,Fan Wang,Xue-ming Cheng,Xiang-yuan Li
Author NameAffiliationE-mail
Juan-qin Li* College of Chemical Engineering, Sichuan University, Chengdu 610065, China lijuanqin@scu.edu.cn 
Fan Wang College of Chemistry, Sichuan University, Chengdu 610065, China  
Xue-ming Cheng College of Chemical Engineering, Sichuan University, Chengdu 610065, China  
Xiang-yuan Li College of Chemical Engineering, Sichuan University, Chengdu 610065, China  
Abstract:
The thermal decomposition of n-heptane is an important process in petroleum industry. The theoretical investigations show that the main products are C2H4, H2, CH4, and C3H6, which agree well with the experimental results. The products populations depend strongly on the temperature. The quantity of ethylene increases quickly as the temperature goes up. The conversion of n-heptane and the mole fraction of primary products from reactive molecular dynamic and chemical kinetic modeling are compared with each other. We also investigated the pre-exponential factor and activation energy for thermal decomposition of n-heptane by kinetic analysis from the reactive force field simulations, which were extracted to be 1.78×1014 s-1 and 47.32 kcal/mol respectively.
Key words:  Chemical kinetic modeling, ReaxFF, n-Heptane, Thermal decomposition
FundProject:
正庚烷热裂解的反应分子动力学模拟
李娟琴*,王繁,程学敏,李象远
摘要:
研究表明正庚烷热裂解的主产物是C2H4, H2, CH4以及C3H6,模拟结果和实验吻合很好. 温度对产物分布具有明显的影响,当温度上升,目标产物乙烯的量会迅速增加. 正庚烷转化率以及主产物的摩尔分数分别通过反应分子动力学和化学动力学模拟计算得到,两种方法模拟结果相吻合. 我们还通过动力学分析研究了正庚烷热裂解反应的动力学参数,反应活化能为47.32 kcal/mol,指前因子为1.78×1014 s-1.
关键词:  动力学模拟,反应力场,正庚烷,热裂解
DOI:10.1063/1674-0068/26/02/211-219
分类号: