化工学报2017，Vol.68Issue(4)：1423-1433,11.DOI:10.11949/j.issn.0438-1157.20161578
小分子烃类蒸汽热裂解自由基机理模型研究方法的探讨
Free radical models of small molecular alkane pyrolysis
摘要
Abstract
Besides short reaction time, large variety and low concentrations of free radicals in alkane pyrolysis, interactions between different free radicals, which were produced by various raw materials, and between main streams and free radicals, which were produced near high temperature wall zone and stagnant residence time under high reaction depth, can spontaneously alter reaction paths and affect product distribution. Therefore, it is very difficult to study pyrolysis mechanism of hydrocarbons by experimental methods. Through integration of Materials Studio and Aspen Plus software, free radical mechanism of single hydrocarbon pyrolysis by molecular simulation techniques was studied. Research methodologies from initial free-radical mechanism of ethane pyrolysis, interaction mechanism of ethane and propane mixture pyrolysis, data accuracy of reaction kinetics, and steric hindrance inn-hexane pyrolysis were also evaluated. The results show that numerical simulation method can get a better understanding of some mechanistic details than experimental method and the combination of experimental and simulation methods can eliminate various hypotheses in current kinetic models and improve model accuracy, which will provide a high-precision mechanism model for industrial production forecast.关键词
乙烯/热裂解/自由基/反应机理/模拟Key words
ethylene/pyrolysis/free radical/reaction mechanism/simulation分类
化学化工引用本文复制引用
张红梅,林枫,任铭琪,李金莲,郝玉兰,吴红军,赵晶莹,赵亮,贺永殿..小分子烃类蒸汽热裂解自由基机理模型研究方法的探讨[J].化工学报,2017,68(4):1423-1433,11.基金项目
国家自然科学基金项目(21476046) （21476046）
黑龙江省教育厅自然科学基金项目(12541074) （12541074）
中国石油和化学工业联合会科技指导计划项目(2016-13-03) （2016-13-03）
东北石油大学校青年基金项目(2013NQ113).supported by the National Natural Science Foundation of China(201476046). （2013NQ113）
