基于ReaxFF的神府煤的分子模型构建及热解特性模拟研究  

Molecular modeling and simulation of pyrolysis characterization of Shenfu coal based on ReaxFF

作　　者：司徒友珉 朱云锋 韩晨[1] 许建良[1] 沈中杰[1] 代正华[1] 刘海峰[1] SITU Youmin;ZHU Yunfeng;HAN Chen;XU Jianliang;SHEN Zhongjie;DAI Zhenghua;LIU Haifeng(Shanghai Coal Gasification Engineering Technology Research Center,East China University of Science and Technology,Shanghai 200237,China;Yunnan Dawei Ammonia Production Co.,Ltd.,Qujing 655331,Yunnan Province,China)

机构地区：[1]华东理工大学上海煤气化工程技术研究中心,上海200237 [2]云南大为制氨有限公司,云南曲靖655331

出　　处：《化学工程》2025年第1期54-59,共6页Chemical Engineering(China)

基　　金：国家重点研发计划(2022YFB4101504)。

摘　　要：基于热解的煤炭分级分质利用是煤炭清洁高效利用的重要途径之一。通过多种仪器分析和表征,构建由5 450个原子组成,相对分子质量达到40 500的神府煤分子体系,并使用反应分子动力学进行热解过程模拟。研究表明:神府煤的有机结构骨架中芳香碳在总碳中质量占比最大,其脂肪碳结构中含有大量分支结构。热解模拟结果显示,随着模拟温度的升高,半焦收率先减少再增加,焦油收率变化趋势与之相反,热解气收率则随着温度的升高而升高,在2 600 K时趋于稳定。在较低温度区间内,升高温度有助于碳元素从半焦向焦油和热解气中迁移;在全温度段内,氢、氧元素主要迁移至热解气中。Pyrolysis-based coal classification and utilization is one of the most important ways to utilize coal in a clean and efficient way.The macromolecular of Shenfu coal,which consisted of 5450 atoms and has a relative molecular mass of 40500,was constructed through various instrumental analyses and characterizations.The pyrolysis process was simulated using reactive molecular dynamics.The study shows that the organic structure skeleton of Shenfu coal has the largest mass proportion of aromatic carbon,and its aliphatic carbon structure contains a large number of branching structures.The pyrolysis simulation results show that the char yield decreases first and then increases with the increase of simulation temperature,the tar yield changes in the opposite trend.The pyrolysis gas yield increases with the increase of temperature and stabilizes at 2600 K.In the lower temperature range,increasing temperature helps the migration of carbon from char to tar and pyrolysis gas.In the full temperature range,hydrogen and oxygen elements mainly migrate to pyrolysis gas.

关 键 词：分子动力学模拟 正则系综 煤 热解 

分 类 号：TQ530.2[化学工程—煤化学工程]