Molecular Simulation Study Based on Adsorption of Gas (CO2,O2,CH4) on Coal

Abstract

This study aimed to further explore the adsorption properties of different gases (CO2, O2, and CH4) on the coking coal surface by establishing a molecular model. Changes in the absolute adsorption capacity and the isosteric heat of adsorption of gases under different temperatures, pressures, and compositions were simulated using grand canonical Monte Carlo (GCMC) and molecular dynamics simulations. Interaction energy and energy distribution were used to analyze the adsorption behavior of gases, and the diffusion properties were investigated using the diffusion coefficient and diffusion activation energy. The absolute adsorption results fit well with the Langmuir–Freundlich model. The absolute adsorption capacity had a significant positive correlation with pressure and the corresponding mole fraction, and a significant negative correlation with temperature. The competitiveness, based on binary adsorption selectivity, was in the order of CO2 > O2 > CH4. The isosteric heat of adsorption of CH4 was slightly higher than that of O2, and that of CO2 was 1.49–1.64 times that of O2 and CH4. The isosteric heat of the adsorption of gases was also barely influenced by temperature and pressure. The interaction energy between CO2 and coal was greater than that of O2 or CH4, but the high pressure and high content were not conducive to the adsorption of O2 by CO2. The preferred adsorption site for CO2 was stronger than that for O2 and CH4, and its peak value negatively correlated with the molar fraction. The diffusion coefficient for single component gases initially increased and then decreased with increased pressure, showing a positive correlation with temperature. A close inverse correlation existed between diffusion activation energy and pressure. These results revealed the microscopic adsorption and diffusion regularities of CO2, O2, and CH4 in the coal model, indicating great significance in accurately predicting coal fires.