Carbon dioxide can be sequestered in unmineable coal seams to aid in mitigating global climate change, while concurrently CH 4 can be desorbed from the coal seam and used as a domestic energy source. In this work, a previously constructed molecular representation was used to simulate several processes that occur during sequestration, such as sorption capacities of CO 2 and CH 4 , CO 2 -induced swelling, contraction because of CH 4 and water loss, and the pore-blocking role of moisture. This is carried out by calculating the energy minima of the molecular model with different amounts of CO 2 , CH 4 , and H 2 O. The model used is large (>22 000 atoms) and contains a molecular-weight distribution, so that it has the flexibility to be used by other researchers and for other purposes in the future. In the low-level molecular modeling presented here, it was anticipated that CO 2 would be adsorbed more readily than CH 4 , that swelling would be anisotropic, greater perpendicular to the bedding plane because of the rank of this coal, and finally, that, with the addition of moisture, CO 2 capacity in the coal would be reduced. As expected with this high-rank coal, there was swelling when CO 2 perturbed the structure of approximately 5%. It was found that, on the basis of the interconnected pore structure and molecular sizes, CO 2 was able to access 12.4% more of the pore volume (as defined by helium) than CH 4 , in the rigid molecular representation. With water as stationary molecules, mostly hydrogen bound to the coal oxygen functionality, pore access decreased by 5.1% of the pore volume for CO 2 accessibility and 4.7% of the pore volume for CH 4 accessibility.