摘要
为了认识煤的分子结构特征,采用元素分析、^(13)C-核磁共振、傅里叶变换红外光谱等测试方法构建无烟煤大分子模型。研究结果表明:大分子模型中芳香碳以C的2、3环结构为主,确定其模型分子式为C_(193)H_(138)N_(2)O_(7);结构和退火优化后,其分子模型越发紧凑,键角更加弯曲,添加周期边界条件后其体系能量迅速降低,这是由于价电子能中的键伸缩能和非成键能中的范德华能降低所导致的,通过密度模拟得到无烟煤大分子最优模型的密度为1.45 g/cm^(3)。研究结果可为构建煤大分子模型提供参考。
In order to understand the molecular structure characteristics of coal,the testing methods such as elemental analysis,^(13)C-nuclear magnetic resonance(NMR),and Fourier transform infrared spectroscopy were used to construct a macromolecular model of anthracite.The results show that the aromatic carbon in the macromolecular model is dominated by C_(2)and C_(3)ring structures,and the molecular formula of the model is determined to be C_(193)H_(138)N_(2)O_(7).After the structural and annealing optimization,the molecular model becomes more compact,with bond angles becoming more curved.After adding the periodic boundary conditions,the energy of the system decreases rapidly,which is mainly caused by the decrease of bond stretching energy and van der Waals energy in non-bonding energy in the valence electron energy.The density of the optimal macromolecular model of anthracite is 1.45 g/cm^(3) by density simulation.The research results can provide a reference for constructing the macromolecular models of coal.
作者
温志辉
方智银
赵延霞
王奇
毋新亮
WEN Zhihui;FANG Zhiyin;ZHAO Yanxia;WANG Qi;WU Xinliang(State Key Laboratory Cultivation Base for Gas Geology and Gas Control,Henan Polytechnic University,Jiaozuo Henan 454000,China;State Collaborative Innovation Center of Coal Work Safety and Clean-efficiency Utilization,Jiaozuo Henan 454000,China;College of Safety Science and Engineering,Henan Polytechnic University,Jiaozuo Henan 454000,China;School of Mathematics and Information Science,Henan Polytechnic University,Jiaozuo Henan 454000,China)
出处
《中国安全生产科学技术》
CAS
CSCD
北大核心
2024年第4期94-100,共7页
Journal of Safety Science and Technology
基金
国家自然科学基金项目(52274191)
中国博士后科学基金项目(2021M700132)
河南理工大学博士基金项目(B2019-55)。
