Method for constructing and optimizing molecular structure model of lignite

A method for constructing and optimizing a molecular structure model of lignite, comprising:

• collecting and processing a lignite sample to obtain a lignite experimental sample;
• analyzing the lignite experimental sample to obtain the elemental analysis results, the contents of aromatic hydrocarbon, aliphatic hydrocarbon and various oxygen-containing functional groups, and the carbon structural parameters of the lignite sample;
• calculating the number of carbon atoms in lignite based on the elemental analysis results, the contents of aromatic hydrocarbon, aliphatic hydrocarbon and various oxygen-containing functional groups, and the carbon structural parameters, obtaining the sizes of aromatic clusters, and determining the composition features and number of aromatic structural units in lignite;
• calculating the total number of carbon atoms and the number of aliphatic carbon atoms in lignite based on the composition features and number of aromatic structural units;
• obtaining the categories and number of oxygen-containing functional groups in lignite based on the contents of aromatic hydrocarbon, aliphatic hydrocarbon and various oxygen-containing functional groups,
• designing the structural forms of nitrogen and sulfur;
• constructing a molecular structure model of lignite based on the composition features and number of aromatic structural units in lignite, the total number of carbon atoms and the number of aliphatic carbon atoms in lignite, the categories and number of oxygen-containing functional groups in lignite, and the structural forms of nitrogen and sulfur.