Molecular Simulation of the Adsorption Characteristics of Methane in Pores of Coal with Different Metamorphic Degrees.

In order to study differences in the methane adsorption characteristics of coal pores of different metamorphic degrees, 4 nm pore structure models based on three typical coal structure models with different metamorphic degrees were constructed. Based on the molecular mechanics and dynamics theory, the adsorption characteristics of methane in different coal rank pores were simulated by the grand canonical Monte Carlo (GCMC) and molecular dynamics methods. The isothermal adsorption curve, Van der Waals energy, concentration distribution, and diffusion coefficient of methane under different conditions were analyzed and calculated. The results showed that at the same pore size, the adsorption capacity of CH is positively correlated with pressure and metamorphic degree of coal, and the adsorption capacity of CH in high metamorphic coal is more affected by temperature. The relative concentration of CH in high-order coal pores is low, and the relative concentration at higher temperature and pressure conditions is high. The CH diffusion coefficient in high-rank coal is low, corresponding to the strong Van der Waals interaction between CH and coal. The research results are of great significance for further exploration of the interaction mechanism between CH and coal with different metamorphic degrees and can provide theoretical support for the selection of gas extraction parameters.