Classical simulations applied to the study of aromatic compounds in porous materials

Abstract

The use of porous materials for capture and separation processes has been widely explored during the last decades. Metal-organic frameworks, zeolites or mesoporous materials are some of the most highly studied within this family of frameworks. Both the diversity in the chemical composition of porous materials and their internal structure, that is, their intricate network of channels and cavities, allow their use for these applications. The number of available structures reported increases every day. Due to this large number of possible candidates, the use of alternative strategies is required. In this regard, molecular simulation seems the perfect tool to evaluate the adsorption and separation processes with very low cost and at no risk. Furthermore, the knowledge provided by simulation techniques can be used by experimentalists as guidelines to choose the materials that will a priori provide the best results. The present doctoral thesis focused on the use of porous materials - including MOFs and zeolites - for the capture of aromatic compounds and separation of mixtures containing them. For example, the harmful effects of benzene and other aromatic compounds on both the environment and on human health have promoted the need to seek techniques to capture and separate them effectively. Here, simulation techniques are used to explore the performance of representative porous materials against aromatic compounds of relevance in several applications and with remarkable consequences on the environment and the human health.