Sequestration of CO2 within coal seams has been suggested to mitigate climate change. Computational molecular modeling was used to study the forces involved between bituminous coal structure and the molecular species CH4 and CO2. The molecular computations and simulations provided useful information on accessible pore volumes, energy of interactions between host and guest molecules, self-diffusion coefficients, identification of likely sorption sits, impact of CO2 sorption/CH4 exchange upon the coal matrix, and competitive adsorption isotherms. New opportunities in the optimization and gaseous management necessary for low-cost forms of CO2 sequestration would result from this novel procedure.
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