现代地质2025，Vol.39Issue(3)：839-855,17.DOI:10.19657/j.geoscience.1000-8527.2024.013
不同煤阶煤大分子模型构建及对比
Construction and Comparison of Macromolecular Models of Different Coal Rank Coals
摘要
Abstract
The construction of coal macromolecular model is of fundamental significance for studying the physi-cal and chemical properties and efficient utilization of coal.However,there is still a lack of construction and comparison of macromolecular models reflecting the properties of different rank coals.Therefore,this study used industrial analysis and elemental analysis,as well as nuclear magnetic resonance carbon spectroscopy,infrared spectroscopy,X-ray photoelectron spectroscopy and other test methods,combined with previous data,construc-ted and collected Hequ coal,Xiaoyi coal,Dianping coal,Gaoyang coal,Yangquan coal,Zhaozhuang coal and other 13 different coal rank coal macromolecular model sequences across lignite to anthracite(Ro=0.46％-3.21％).The macromolecular structure parameters of coal show that the aromatic carbon rate in aromatic struc-ture increases in three stages with the increase of coal rank.The bridged aromatic carbon and bridged aromatic carbon increase linearly,and the side-branched aromatic carbon and oxygenated aromatic carbon decrease rapid-ly before the first jump point of coal metamorphism.The lipid carbon ratio in the fat structure is opposite to the aromatic carbon ratio,showing a three-stage decreasing trend.The methyl carbon increases before the first jump point and finally decreases;The fluctuation of methylene carbon corresponds to the three coalification jumps;the change rule of oxygenated fat carbon is not obvious.The content of oxy gen-containing functional groups de-creases with the increase of coal rank.The decrease of van der Waals energy and bond stretching energy plays a leading role in molecular stability,and hydrogen bond energy only plays a role in low rank(lignite)and medium coal(long flame coal,gas coal)and between molecules.The total energy of multi-molecules in low and medium rank coal(lignite to lean coal)is lower than that of equivalent single molecules,while the energy of multi-mole-cules in high-rank coal(lean coal and anthracite)is higher than that of equivalent single molecules due to π-πinteraction.In general,the macromolecular model sequence established in this paper reflects the law of coal metamorphism and reveals the energy composition of coal molecules.The research results are expected to pro-vide basic coal molecular configuration for further coal macromolecular simulation work.关键词
煤/分子模型/官能团/能量构型/煤阶Key words
coal/molecular model/functional group/energy configuration/coal rank分类
地质学引用本文复制引用
张晨,张松航,唐书恒,张守仁,李哲,范志辉..不同煤阶煤大分子模型构建及对比[J].现代地质,2025,39(3):839-855,17.基金项目
国家自然科学基金项目(41872178) （41872178）
国家自然科学基金联合基金重点项目(U1910205). （U1910205）
