小保当富镜煤与富惰煤大分子结构模型构建及分子模拟  

Research on the construction and molecular simulation of macromolecular structural model of vitrinite-rich coal and inertinite-rich coal from Xiaobaodang Coal Mine

作　　者：邹晓艳 李焕同[2] 朱志蓉 姚征 马越 赵培 ZOU Xiaoyan;LI Huantong;ZHU Zhirong;YAO Zheng;MA Yue;ZHAO Pei(School of Urban and Rural Planning and Architectural Engineering,Shangluo University,Shangluo,Shannxi 726000,China;College of Geology and Environment,Xi'an University of Science and Technology,Xi'an,Shaanxi 710054,China;Shaanxi Institute of Geological Survey,Xi’an,Shaanxi 710054,China;Shaanxi Xiaobaodang Mining Co.,Ltd.,Yulin,Shaanxi 719000,China)

机构地区：[1]商洛学院城乡规划与建筑工程学院,陕西省商洛市726000 [2]西安科技大学地质与环境学院,陕西省西安市710054 [3]陕西省地质调查院,陕西省西安市710054 [4]陕西小保当矿业有限公司,陕西省榆林市719000

出　　处：《中国煤炭》2024年第4期105-114,共10页China Coal

基　　金：商洛学院科研基金项目(23SKY002);南水北调中线水源地生态环境技术研究创新团队项目(SK2017-44)。

摘　　要：运用傅里叶变换红外光谱(FTIR)、X射线光电子能谱(XPS)及^(13)C核磁共振谱等方法,分析研究了小保当煤富镜质组分离物(XV)和富惰质组分离物(XI)的大分子结构。研究结果表明,小保当煤中氧元素主要是以羰基、醚键、醚氢键、羟基环氢键等形式存在,XI结构中的羰基氧含量高于XV结构;氮元素主要以吡啶型氮(N-6)和吡咯型(N-5)的形式存在,XPS S(2p)谱信号极弱,在构建平均结构模型时不考虑硫的赋存形式。XV和XI的芳碳率分别为57.91%和66.02%、桥碳和周碳之比分别为0.17和0.33、脂肪碳和芳香碳之比分别为0.97和0.71;XV较XI含有较多的链状或者环状脂肪结构,XV结构中芳香核以苯和萘为主,平均尺寸为0.448 nm,平均缩合环数为2.68;XI结构中芳香核以萘和蒽为主,平均尺寸为0.676 nm,平均缩合环数为3.03。2种煤大分子结构的分子式分别为C_(170)H_(150)O_(40)N_(2)与C_(192)H_(136)O_(37)N_(2),利用所构建的分子结构模型可进一步研究煤的热解、孔隙结构演化及煤层气吸附等机理。The macromolecular structure of vitrinite-rich(XV)and inertinite-rich(XI)coal from Xiaobaodang Coal Mine were analyzed by Fourier transform infrared spectroscopy(FTIR),X-ray photoelectron spectroscopy(XPS)and^(13)C nuclear magnetic resonance spectroscopy and other methods.The results show that the oxygen element in Xiaobaodang coal mainly exists in the form of carbonyl,ether bond,ether hydrogen bond and hydroxycyclic hydrogen bond,the content of carbonyl oxygen in XI structure is higher than that in XV structure.The nitrogen element mainly exists in the form of pyridine nitrogen(N-6)and pyrrole nitrogen(N-5),the XPS S(2p)spectrum signal is extremely weak,and the occurrence form of sulfur is not considered when constructing the average structure model.The aromatic carbon ratios of XV and XI are 57.91%and 66.02%,the ratios of aromatic ring bridge carbon to peripheral carbon of XV and XI are 0.17 and 0.33,the ratios of aliphatic carbon and aromatic carbon of XV and XI are 0.97 and 0.71,respectively.XV contains more chain or ring fat structures than XI,the aromatic nucleus in XV structure is mainly benzene and naphthalene,with an average size of 0.448 nm and an average number of condensed rings of 2.68.The aromatic nucleus in the XI structure is dominated by naphthalene and anthracene,with an average size of 0.676 nm and an average number of condensed rings of 3.03.The molecular formulas of the two coal macromolecular structures were C_(170)H_(150)O_(40)N_(2)andC_(192)H_(136)O_(37)N_(2),respectively.The molecular structure model can be used to further study the mechanism of coal pyrolysis,pore structure evolution and coalbed methane adsorption.

关 键 词：富镜煤 富惰煤 分子结构模型 密度模拟 核磁共振谱模拟 孔隙模拟 

分 类 号：TQ536[化学工程—煤化学工程]