阳煤某矿无烟煤大分子结构模型及分子模拟

Macromolecular structure model and molecular simulation of anthracite in Yangquan

为构建阳煤某矿无烟煤大分子结构模型,利用工业分析、元素分析、核磁共振(^(13)C-NMR)、X射线光电子能谱(XPS)等测试手段,对其分子结构进行表征。结果表明:该煤样桥周碳比为0.38。该煤大分子结构中芳香结构单元包含3个萘、6个蒽,1个芘和1个苯并芘;脂肪结构以短烷基侧链和环烷烃的形式存在;杂氧原子以4个羟基,2个甲氧基、5个醚氧键、1个羰基以及1个吡啶,2个吡咯,1个季氮构成;初步构建了阳煤某矿无烟煤分子模型,其分子式为C_(207)H_(162)O_(12)N_(4),相对分子质量为2894。对无烟煤大分子结构模型进行优化,总能量由2703.08 kJ/mol降低至890.86 kJ/mol。将15个煤大分子模型构建成聚集态结构模型,研究CO_(2)、CH4、N2的孔隙结构分布特征,从孔隙分布特征角度分析,该无烟煤对3种气体的吸附能力由强至弱分别为CO_(2)、N_(2)、CH_(4)。

In order to construct the macromolecular structure model of anthracite in Yangquan,the molecular structure of anthracite was characterized by means of industrial analysis,elemental analysis,^(13)C-NMR and XPS.The results show that the bridge circumference ratio of the coal sample is 0.38.The aromatic structural units in the coal macromolecular structure include 3 naphthalene,6 anthracene,1 pyrene and 1 benzopyrene.The fatty structure exists in the form of short alkyl side chains and cycloalkanes.The heteroatom consists of 4 hydroxyl groups,2 methoxy groups,5 ether oxygen bonds,1 carbonyl group,1 pyridine,2 pyrrole and 1 quaternary nitrogen.The molecular model of anthracite in Yangquan is preliminarily constructed.Its molecular formula is C_(207)H_(162)O_(12)N_(4)and its relative molecular mass is 2894.The macromolecular structure model of anthracite was optimized,and the total energy was reduced from^(2)703.08 kJ/mol to 890.86 kJ/mol.The 15 coal macromolecular models are constructed into an aggregate structure model to study the pore structure distribution characteristics of CO_(2),CH_(4)and N_(2).From the perspective of pore distribution characteristics,the adsorption capacity of the anthracite to three gases is CO_(2),N_(2)and CH_(4)from strong to weak.