Molecular Basis for Carbon Dioxide Sequestration in Coal

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.