马脊梁镜煤有机质大分子模型构建及分子模拟  

Macromolecular model construction and molecular simulation of organic matter in Majiliang vitrain

作　　者：周星宇 曾凡桂[1] 相建华[1] 邓小鹏 相兴华 ZHOU Xingyu;ZENG Fangui;XIANG Jianhua;DENG Xiaopeng;XIANG Xinghua(Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province,Department of Geoscience and Engineering,Taiyuan University of Technology,Taiyuan 030024,Shanxi,China;Shanxi Institute of Energy,Taiyuan 030604,Shanxi,China)

机构地区：[1]太原理工大学地球科学与工程系,煤科学与技术教育部和山西省重点实验室,山西太原030024 [2]山西能源学院,山西太原030604

出　　处：《化工学报》2020年第4期1802-1811,共10页CIESC Journal

基　　金：国家自然科学基金项目(41572144,41772165);山西省应用基础研究项目(201601D021137,201701D121013);晋煤集团2018年度科研项目(LYJS-JSKF-2018-0015)。

摘　　要：运用工业分析、元素分析及13C核磁共振波谱、X射线光电子能谱和傅里叶变换红外光谱分析,构建了马脊梁镜煤有机质大分子结构模型。在该结构模型中,芳环桥碳与周碳之比为0.24,芳环的类型以蒽、萘为主;脂肪碳原子主要是甲基、亚甲基和次甲基,氧接脂碳含量最少;每个大分子平均含氧原子22个,氧原子存在于酚羟基、羰基、羧基和醚氧中,个数分别为9、4、3和3;氮原子以一个吡啶和一个吡咯的方式存在。该结构模型的平均分子式为C222H168O22N2,分子量为3212。对所建分子模型分别进行了核磁共振碳谱、红外光谱及密度的模拟计算,并与测试结果进行对比验证。结果表明,所建模型能够较好地反映马脊梁镜煤有机质的大分子结构特征。The macromolecular structure model of organic matter in Majiliang vitrain was constructed by means of proximate analysis,ultimate analysis,13C nuclear magnetic resonance spectroscopy(13C NMR),Fourier transform infrared spectroscopy(FTIR)and X-ray photoelectron spectroscopy(XPS).In this structural model,the ratio of aromatic ring bridge carbon to peripheral carbon is 0.24,the aromatic compounds mainly exist in the form of anthracene and naphthalene;the aliphatic structure mainly exists in the form of methyl,methylene,methyne and quaternary carbon,the content of oxygen-bound aliphatic carbon is the least;each macromolecule contains an average of 22 oxygen atoms,the oxygen atoms exist in the form of phenolic hydroxyl group,carbonyl group,carboxyl group and ether oxygen with the numbers of 9,4,3 and 3,respectively;nitrogen atoms exist in the form of a pyridine and a pyrrole.The average molecular formula of the macromolecule is C222H168O22N22,and the molecular weight is 3212.The molecular model of the built molecular model was simulated by 13C NMR,infrared and density,and compared with the test results.The results show that the model can reflect the macromolecular structure of the organic matter of the Majiliang vitrain.

关 键 词：煤 模型 计算化学 分子模拟 光谱模拟 密度模拟 

分 类 号：TQ530[化学工程—煤化学工程]