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In this research, molecular structure models were developed respectively for Shenhua coal vitrinite concen-trates (SDV) and inertinite concentrates (SDI), on the basis of information on constitutional unit of Shenhau coal and elemental analysis results obtained from 13C-NMR analysis characterization, FTIR analysis characterization, X-ray dif-fraction XRD and XPS analysis characterization. It can be observed from characterization data and molecular structure models that the structure of SDV and SDI is dominated by aromatic hydrocarbon, with aromaticity of SDI higher than that of SDV; SDV mainly consists of small molecule basic structure unit, while SDI is largely made from macromolecular structure unit. Based on bond-level parameters of the molecular model, the research found through the autoclave exper-iment that vitrinite liquefaction process goes under thermodynamics control and inertinite liquefaction process under dynamics control. The research developed an efficient directional direct coal liquefaction technology based on the maceral characteristics of Shenhua coal, which can effectively improve oil yield and lower gas yield.