Molecular Modelling of Industrial Gases Separation by Adsorption on Metal-Organic Frameworks

Abstract

With the continuous growth of global energy demands and consequent climate change, the mitigation/elimination of the CO2 released from combustion has become a main goal. Therefore, new materials applied in the capture of this component have gained great interest in recent years. Metal Organic Frameworks (MOFs) are an example of this. In this project, in particular, the adsorption capacity of a specific MOF called Ni-MOF-74 is studied, since good results have been obtained a priori for pure CO2 adsorption with this material. The carbon dioxide separation from different mixtures present in energy generation cycles is evaluated, including post-combustion gases, syngas and biogas. Computational simulation has been used to that end (specifically the Monte Carlo’s method), which the aim to obtain adsorption isotherms for pure components and in mixture. The results obtained have been complemented with process simulations using typical mass and energy balances, identifying the most suitable regeneration technology for the separation of each one of the mixtures by using this material.