【作者】 王海俊； 冯妍卉； 张欣欣；

【Author】 Wang haijun;Feng Yanhui;Zhang Xinxin;School of Mechanical Engineering,University of Science and Technology Beijing;Beijing key laboratory of Energy Saving and Emission Reduction for Metallurgical Industry,University of Science and Technology Beijing;

【机构】 北京科技大学机械工程学院； 北京科技大学冶金工业节能减排北京市重点实验室；

【摘要】 本文针对一种特定的煤种——兖州煤,进行了从分子建模到热解反应分子动力学模拟的研究;构建单分子反应系统用于观察煤热解过程中的化学反应,构建多分子反应系统用于统计产物的生成速率和生成量;利用Reax FF力场,模拟分析了1500k-2700k温度下,自由基参与反应的数目、详细的化学反应、主要气体产物及其生成机理。模拟结果表明:COOH和CH₃自由基在兖州煤热解过程中起着重要的作用;H₂是煤热解气中最主要的部分,其生成机理包括氢自由基夺取反应和分子内脱氢反应,而分子内脱氢反应占主要地位;低温热解产物以H₂O和CO₂为主,较高温度下的热解产物有H₂S、NH₃和C₂H₄等。本文工作对煤热解的机理研究有一定的参考价值。更多还原

【Abstract】 In this paper,a serials of research from modeling to simulating on a particular coal-Yanzhou coal has been studied.We established two systems,one-molecular system for observing the chemical reactions during the pyrolysis,mutil-moleclar system for counting the generation rate and yields of the gas product.Then we simulated the coal pyrolysis process at the temperature of 1500k-2700 k using the Reax FF force field and analyzed the reactions involved the radicals,the detailed chemical reactions and gas generation mechanism.The results show that the radicals COOH and CH₃ play a more significant role in coal pyrolysis than OH and H;H₂ is a key gas product,its generating mechanism contains hydrogen radical abstraction reaction and intramolecular dehydrogenation reactions,and the latter dominates.We also find that in low temperature the product is mainly H₂ O and CO₂,however,in high temperature is mainly H₂ S,NH₃ and C₂H₄.We believe that our work would give a reference value on the research of the coal pyrolysis mechanism.更多还原