Research progress and prospects of three-dimensional molecular model construction of anthracite
XU Shen
ZHAN Li
GAI Yunfeng
WANG Zhongou
LIU Sitong
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.
Keywords：three-dimensional molecular modelanthracitemolecular structure of coalstatistical averaging meth-odmodel construction methodsimulation softwareparameter setting
Publication Date：2025-05-31
Pages：16( 19-33,41 )