In modern day society it has become increasingly important to control the quality of air. Air pollution has become a serious issue and pollutants such as CO2 need to be controlled. Metal-Organic Frameworks can be used (MOFs) to adsorb these unwanted molecules within its porous crystalline structure. In this presentation, we discuss how we apply Expanded Wang-Landau simulations to study the adsorption of carbon dioxide in a series of porous materials. This approach relies on a uniform sampling of the number of atoms and molecules adsorbed. The method consists in determining a high accuracy estimate of the grand-canonical partition function for the adsorbed fluids. Then, using the formalism of statistical mechanics, we calculate absolute and excess thermodynamic properties relevant to adsorption processes. This method allows us to completely characterize the thermodynamic properties of adsorption of carbon dioxide under wide range of conditions, such as e.g. for subcritical adsorption as well as for supercritical adsorption.

Adsorption of carbon dioxide in IRMOFs using molecular simulations

246th National Meeting (2013)

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