煤炭转化2025，Vol.48Issue(1)：1-11,11.DOI:10.19726/j.cnki.ebcc.202501001
无烟煤聚集态分子模型的构建与验证
Construction and verification of aggregate state molecular model of anthracite
摘要
Abstract
Understanding the chemical properties of coal by delving into the structural char-acteristics of coal aggregate molecules is of great significance.A representative molecular model of Linhua coal in the aggregate state was established through a combination of proximate analysis,ulti-mate analysis,solid-state nuclear magnetic resonance carbon spectroscopy(13C-NMR),Fourier trans-form infrared spectroscopy(FTIR),and X-ray photoelectron spectroscopy(XPS),along with the application of ChemDraw drawing software.The validity of the molecular structure was subsequently confirmed through experimental tests and numerical simulations.The results indicate that the carbon in Linhua coal samples is predominantly aromatic carbon,with a bridge-to-peripheral aromatic carbon ratio of 0.33.The oxygen in the Linhua coal primarily exists in the forms of ether,phenol,carboxyl,and carbonyl groups.Nitrogen and sulfur mainly present as pyridine/pyrrole and sulfone/sulfoxide/thiophene,respectively.The resulting macromolecular planar structure model of Linhua coal com-prise aromatic clusters,including one benzene,six naphthalene,two phenanthrene,two anthracene,one quaternary aromatic,one five-membered aromatic ring,one pyridine,one pyrrole,and one thio-phene,with the molecular formula C212H156O9N2S3.Molecular mechanics and molecular dynamics opti-mization using Material Studio software result in an aggregated molecular model of Linhua coal.The validity of the model was confirmed by comparing predicted density,pore characteristics,and meth-ane adsorption with experimental measurements.关键词
煤结构/聚集态模型/分子模拟/结构优化/动力学模拟Key words
coal structure/aggregate state model/molecular simulation/structural optimiza-tion/dynamics simulation分类
化学化工引用本文复制引用
李金雨,李懿欣,纪和,王永军,张河猛,王伟业..无烟煤聚集态分子模型的构建与验证[J].煤炭转化,2025,48(1):1-11,11.基金项目
国家自然科学基金项目(52304086). （52304086）
