文献类型：期刊文献

英文题名：High-Temperature and High-Pressure Pyrolysis of Hexadecane: Molecular Dynamic Simulation Based on Reactive Force Field (ReaxFF)

作者：Chen, Zhuojun[1];Sun, Weizhen[1];Zhao, Ling[1]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2017

卷号：121

期号：10

起止页码：2069

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY A

收录：;EI(收录号：20171603585559);WOS:【SCI-EXPANDED(收录号:WOS:000396969400001)】；

基金：The financial support by the National Natural Science Foundation of China (91434108) and the Scientific Research Foundation for the Returned Overseas Chinese Scholars is gratefully acknowledged. The authors also acknowledge Professor Adri C. T. van Duin from Pennsylvania State University for providing force field parameters and Professor Li-Chiang Lin from The Ohio State University for fruitful discussions and valuable comments.

语种：英文

外文关键词：Activation analysis - Paraffins - Pyrolysis - Molecular dynamics - Plastic products - Activation energy - Crude oil - Elastomers - Reaction rates - Heavy oil production - Industrial chemicals

摘要：As important products of heavy oil pyrolysis, heavier components such as gasoline and diesel supply the vast majority of energy demand through combustion, and lighter components such as ethylene and propylene are the main sources of industrial chemicals and plastic products. In this work, pyrolysis of hexadecane, as the model compound, was studied by reactive force field (ReaxFF) molecular simulation at high temperatures and high pressures. It was confirmed by unimolecular simulations that there exist eight different initial mechanisms all starting with C-C bond dissociation. The biradical mechanism was verified, through which the pyrolysis process can be accomplished within a shorter time. The enthalpy of reaction was calculated by the QM method, which was well consistent with ReaxFF calculation results. Multimolecular simulations showed that there is a strong dependency relationship between products distribution and temperature, as well as that between reaction rates and temperature. The optimal condition for ethylene formation in our work is 11.6 MPa and 2000 K, whereas it is best for hydrogen formation at conditions of 11.6 MPa and 3500 K Kinetic analysis was performed with the activation energy of 113.03 kJ/mol and pre -exponential factor of 4.55 X 10(12), and it is in good agreement with previous work.