一种宁夏灵武低阶烟煤惰质组的分子模型构建

Macromolecular Structure Construction of Low Rank Bituminous Coal Inertinite from Lingwu,Ningxia

以宁夏灵武低阶烟煤惰质组为研究对象,首先用物理研究方法如工业分析、元素分析、XPS、FT-IR和^(13)C NMR进行物性表征,构建惰质组分子结构的2D模型,再用分子动力学进行结构优化得到3D模型。最后通过量子力学计算得到的红外和核磁谱图与实验谱图对比。二者之间的拟合程度较好,说明构建分子结构具有一定的合理性。最终确定宁夏灵武低阶烟煤惰质组的大分子结构为C_(244)H_(170)O_(46)N_(4)。

Taking the Ningxia Lingwu low-rank bituminous coal inert group as the research object,first use physical research methods such as industrial analysis,elemental analysis,XPS,FT-IR and ^(13)C NMR to characterize the physical properties,construct a 2D model of the inert group molecular structure,and then use it Molecular dynamics optimizes the structure to obtain a 3D model.Finally,the infrared and nuclear magnetic spectra calculated by quantum mechanics are compared with the experimental spectra.The good degree of fit between the two shows that the construction of molecular structure has a certain degree of rationality.Finally,it is determined that the macromolecular structure of the low-rank bituminous inertia from Lingwu in Ningxia is C244H170O46N4.