张帅,马汝嘉,刘路,张浩,刘钦甫
ZHANG Shuai,MA Rujia,LIU Lu,ZHANG Hao,LIU Qinfu

• 1:中国矿业大学(北京)地球科学与测绘工程学院

摘要(Abstract)：

为了构建内蒙古扎鲁特地区无烟煤的分子结构模型,采用工业分析、元素分析、核磁共振碳谱、高分辨率透射电镜和X射线光电子能谱等测试方法对该地区无烟煤的分子结构进行研究。结果表明无烟煤分子结构中以芳香碳为主,脂肪碳以短烷基侧链和环烷烃为主。煤分子结构中氧原子主要以酚羟基和醚氧基的形式存在,氮原子主要以吡咯型氮和吡啶型氮的形式存在,硫原子主要的赋存形态是硫醇硫酚。结合由核磁共振碳谱测得的煤结构参数和由高分辨率透射电镜测得的芳香环尺寸和含量,构建了无烟煤大分子平均结构模型。对构建的模型进行了结构优化与能量分析,发现煤分子结构的芳香片层趋于平行排列,非键结势能中的范德华力是保持煤结构稳定的主要因素。本研究为采用分子动力学模拟从分子尺度研究扎鲁特地区无烟煤在石墨化过程中,其芳香碳层的拼叠过程及其反应路径提供了模型基础。
To construct the macromolecular structure model of anthracite in Jarud of Inner Mongolia, the macromolecule structure of anthracite in this area was investigated using the methods of proximate analysis, ultimate analysis, carbon nuclear magnetic resonance(13 C-NMR), high resolution transmission electron microscope(HRTEM), and X-ray photoelectric spectrometry(XPS). The results showed that aromatic carbon was the main component of macromolecule structure. Aliphatic carbon existed mainly in the form of short aliphatic chains and naphthenic hydrocarbons. The oxygen-containing functional groups in macromolecule structure of anthracite existed in the form of phenolic hydroxyl group and ether oxygen group. The nitrogen atoms were mainly in the form of pyrrole and pyridine, and the sulfur atoms were mainly in the form of mercaptan and thiophenol. By combining the structure parameter of coal macromolecule obtained by ~(13)C-NMR and the size and content of aromatic ring inferred from HRTEM, the averaged macromolecular structure model of anthracite was constructed. Then the constructed model was optimized, and the energy of model was analyzed. The results showed that the aromatic carbon layers of macromolecular structure tended to arrange parallelly. The van der Waals force of non-bonding potential energy is the main factor to stabilize coal structure. The model foundation was built for using molecular dynamics simulations to investigate the jointing and stacking process of aromatic carbon layers and the corresponding reaction path of anthracite graphitization in Jarud at molecular scale.

关键词(KeyWords)： 内蒙古扎鲁特;无烟煤;分子结构;分子模型;结构优化;范德华力
Jarud of Inner Mongolia;anthracite;molecular structure;molecular model;structure optimization;van der Waals force

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金项目(41672150,41802189);; 中国博士后科学基金项目(2017M620956)~~

作者(Author): 张帅,马汝嘉,刘路,张浩,刘钦甫
ZHANG Shuai,MA Rujia,LIU Lu,ZHANG Hao,LIU Qinfu

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