甲基化和乙酰化对煤特性的影响及动力学模拟  

Effect of methylation and acetylation of coal on the swelling and direct liquefaction and molecular dynamics simulation

作　　者：陈垒[1] 赵龙涛[1] 张晓峰[1] 李延勋[1] 吕和坤[1] 

机构地区：[1]河南工程学院材料与化学工程学院,河南郑州450007

出　　处：《河南工程学院学报（自然科学版）》2015年第3期29-35,共7页Journal of Henan University of Engineering：Natural Science Edition

基　　金：河南工程学院轻化工程技术研究中心项目(GCZX2013003);河南工程学院博士基金(D2014020)

摘　　要：通过对煤样乙酰化和甲基化处理,屏蔽煤中羟基、羧基等可以形成氢键的官能团,研究煤中非共价键作用对溶胀及直接液化的影响.采用红外分析和热重分析(TG)考察分析了乙酰化和甲基化处理后的煤样.采用体积法测得原煤和处理后煤样在一系列非极性溶剂、可形成氢键溶剂中的溶胀比.在管弹反应器中进行液化实验,考察乙酰化和甲基化处理对直接液化的影响.采用Chem3D软件对原煤分子、乙酰化煤分子和甲基化煤分子结构的分子动力学进行了模拟计算.The coal was processed by acetylation and methylation to reduce the formation of hydrogen bonds. The effects of coal non-covalent on the swelling and liquefaction were studied. The treated coal samples were analyzed by Infrared and TG. The swelling ratios of coal samples in a series of non-polar solvents and polar solvents were measured by the volume measurement. Liquefaction ex-periments were operated in a pipe bomb reactor. Chem3D software was used to simulate the molecular dynamics of the raw coal mole-cules,acetylation and methylation.

关 键 词：煤 甲基化 乙酰化 溶胀 分子动力学模拟 

分 类 号：TQ531.5[化学工程—煤化学工程]