煤质技术2025，Vol.40Issue(3)：19-33,41,16.DOI:10.3969/j.issn.1007-7677.2025.03.003
无烟煤三维分子模型构建研究进展与展望
Research progress and prospects of three-dimensional molecular model construction of anthracite
摘要
Abstract
In recent years,with the implementation of the"dual carbon"goals and advancements in computational chemistry technology,research on the construction of three-dimensional macromolecular models of coal in China has entered a new phase of opportunities.However,compared with bituminous coal,research on molecular models of an-thracite remains relatively limited.The three-dimensional molecular models based on anthracite enable a systematic un-derstanding of the structural characteristics of domestic anthracite and provide a theoretical foundation for its process-ing and utilization research.It is necessary to summarize the research progress on the construction of three-dimensional molecular models of anthracite in China.This paper summarize and analyze the three-dimensional molecular models of anthracite constructed using the statistical averaging method,as well as its macromolecular models constructed using the non-statistical averaging method.Key aspects include the construction methodology,two-dimensional molecular structure,regional characteristics of molecular structures,molecular simulation software,and parameter settings.Furthermore,it compares domestic and international research on the construction of anthracite molecular models and provides an overview of their applications.Current findings reveal that three-dimensional anthracite models are predominantly derived through molecular simulation software conversion of two-dimensional structures obtained via the statistical average analysis method.A representative large-scale molecular model comprises 15 distinct molecules containing approximately 6 000 atoms.Key structural features include aromatic structure units composed of 2-4 fused benzene rings and aliphatic methyl side chains constituting 3％～5％of total carbon content.Oxygen manifests primari-ly as ether(—O—),carbonyl(—C=O—),and carboxyl(—COO—)functionalities,while nitrogen predominantly exists in pyridine and pyrrole configurations.Sulfur atoms are typically excluded in current modeling approaches.There are differences in the types,quantities and connection sites of functional groups in various anthracites,and also differ-ences in the settings of molecular simulation parameters.With the development of technologies such as computer-aided molecular design software,artificial intelligence,and molecular simulation,it will be beneficial to develop scientifically reliable construction methods specific to coal to capture diversity of structural information,and to construct anthracite molecules that are closer to the complex and diverse and heterogeneous composition of real coal molecules.关键词
三维分子模型/无烟煤/煤分子结构/统计平均法/模型构建方法/模拟软件/参数设置Key words
three-dimensional molecular model/anthracite/molecular structure of coal/statistical averaging meth-od/model construction method/simulation software/parameter setting分类
化学工程引用本文复制引用
徐申,战丽,盖云峰,王钟欧,刘思彤..无烟煤三维分子模型构建研究进展与展望[J].煤质技术,2025,40(3):19-33,41,16.基金项目
辽宁省自然科学基金资助项目(2019-ZD-0896) （2019-ZD-0896）
