难浸润无烟煤分子模型构建  

Construction of molecular model of refractory anthracite

作　　者：郝晋辉 王林芝 宋军 周锦文 高志宏 李琪 刘慧军 李兆森 葛少成 张政[2] Hao Jinhui;Wang Linzhi;Song Jun;Zhou Jinwen;Gao Zhihong;Li Qi;Liu Huijun;Li Zhaosen;Ge Shaocheng;Zhang Zheng(Shanxi Coking Coal Fenxi Mining Co.,Ltd,JinZhong 140700;Taiyuan University of Technology,Taiyuan 030024,China)

机构地区：[1]山西焦煤汾西矿业(集团)有限责任公司,山西晋中140700 [2]太原理工大学,山西太原030024

出　　处：《煤炭与化工》2024年第9期146-156,共11页Coal and Chemical Industry

摘　　要：为了高效治理天地王坡难浸润煤尘污染问题,通过实验精准分析天地王坡煤矿粉尘成分及结构表征。通过元素分析、傅里叶变换红外光谱测试、X射线光电子能谱测试、固体核磁共振碳谱测试等实验方法确定了煤样的元素含量、表面官能团参数、芳香结构组成和脂肪结构的分布等情况,构建和优化了无烟煤分子结构模型。研究结果表明:天地王坡无烟煤分子化学结构式为C1_(91)H_(124)O_(14)N_(2)S_(1),总分子量为2700。经过几何优化、退火驰豫,得到无烟煤分子的能量最低三维结构模型。本研究为煤分子模型构建提供依据,天地王坡无烟煤尘治理提供指导。In order to effectively control the problem of coal dust pollution in Tiandi Wangpo coal mine,the composition and structural characterization of dust in Tiandi Wangpo Coal mine were accurately analyzed through experiments.The elemental content,surface functional group parameters,aromatic structure composition and fat structure distribution of coal samples were determined by elemental analysis,fourier transform infrared spectroscopy,X-ray photoelectron spectroscopy and solid state nuclear magnetic resonance carbon spectroscopy,etc.The molecular structure model of anthracite was constructed and optimized.The results show that the molecular structure formula of Tiandi Wangpo anthracite is C191H124O14N2S1,and the total molecular weight is 2700.After geometric optimization and annealing relaxation,the minimum energy three-dimensional structure model of anthracite was obtained.It was provided that a basis for the construction of coal molecular model,and guidance for the treatment of anthracite dust in Tiandi Wangpo.

关 键 词：难浸润煤尘 元素分析 傅里叶变换红外光谱 X射线光电子能谱 固体核磁共振碳谱 分子模型构建 

分 类 号：TQ533[化学工程—煤化学工程]