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Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High Temperature
Jun-xia Ding,Guo-zhong He,Liang Zhang*
Author NameAffiliationE-mail
Jun-xia Ding State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China  
Guo-zhong He State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China  
Liang Zhang* State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China theall@dicp.ac.cn 
Abstract:
n-Heptane is the most important straight chain paraffin in the fossil-fuel industry. In this work, pyrolysis behavior of n-heptane at high temperature is investigated by a se-ries of ReaxFF based reactive molecular dynamics simulations. Temperature effects on the n-heptane pyrolysis and related products distributions have been detailedly analyzed. The simulation results indicate that the temperature effect is characterized in stages. High tem-perature can accelerate the decomposition of n-heptane, but the influence becomes small after it reaches a certain level. According to the different reaction behaviors, pyrolysis of n-heptane could be divided into three stages. The variation trends of the mass fraction evolu-tion of ethylene (C2H4), C3, and C4 calculated from reactive molecular dynamics simulations are in good agreement with the previous experimental results. The apparent activation en-ergy extracted from the first-order kinetic analysis is 53.96 kcal/mol and a pre-exponential factor is 55.34×1013 s-1, which is reasonably consistent with the experimental results.
Key words:  n-Heptane, Pyrolysis, Temperature effect, ReaxFF
FundProject:
正庚烷高温裂解的温度敏感性
丁俊霞,何国钟,张亮*
摘要:
利用ReaxFF分子动力学模拟方法对正庚烷在高温条件下的热解行为进行了研究.细致分析了温度对正庚烷高温裂解过程以及产物分布的影响.结果显示温度对正庚烷的热解过程的影响是分阶段的.高温能加速正庚烷的分解,但是当温度达到一定阶段之后这种影响逐渐变小.正庚烷的热解可以分为三个阶段.主要产物C2H4、C3和C4的质量百分数随转化率的变化规律与实验值符合很好.利用一阶动力学模型得到的正庚烷热解的表观活化能和指前因子分别为53.96 kcal/mol和55.34×1013 s-1,与实验值相符.
关键词:  正庚烷,高温裂解,温度效应,ReaxFF
DOI:10.1063/1674-0068/26/03/329-336
分类号: