Computational simulation of CO2 capture onto Mg-MOF-74 from industrial gas streams with impurities

Abstract

In this assignment, molecular simulations by means of grand canonical MonteCarlo (GCMC) techniques, are used in order to study the CO2 adsorption process in the Mg-MOF-74, a new generation adsorbent material. The application of this material is designed (in order to be situated as a final element) for the CO2 capture present in post-combustion industrial gases streams, in order to avoid the emission of this gas towards the atmosphere. For this reason it has been studied as well the behavior of the Mg-MOF-74 towards other current species in these gases such as N2, NO2, NO, O2 and SO2, since they are potential competitors to be integrated in the adsorption centers of the MOF and they can affect the global yield of the process. In addition, different desorption processes have been evaluated in order to regenerate the adsorbent material, taking into account their energetic cost index.