Molecular modeling of CO affecting competitive adsorption within anthracite coal.

This study aimed to investigate the adsorption properties of CO, CH, and N on anthracite. A molecular structural model of anthracite (CHON) was established. Simulations were performed for the adsorption properties of single-component and multi-component gases at various temperatures, pressures, and gas ratios. The grand canonical ensemble Monte Carlo approach based on molecular mechanics and dynamics theories was used to perform the simulations. The results showed that the isotherms for the adsorption of single-component CO, CH, and N followed the Langmuir formula, and the CO adsorption isotherm growth gradient was negatively correlated with pressure but positively correlated with temperature. When the CO injection in the gas mixture was increased from 1 to 3% for the multi-component gas adsorption, the proportion of CO adsorption rose from 1/3 to 2/3, indicating that CO has a competing-adsorption advantage. The CO adsorption decreased faster with increasing temperature, indicating that the sensitivity of CO to temperature is stronger than that of CH and N. The adsorbent potential energies of CO, CH, and N diminished with rising temperature in the following order: CO < CH < N.