(192aq) Molecular Simulation of Gas Adsorption in Metal-Organic Frameworks

In recent years, the development of new nanoporous materials, including e.g. metal-organic frameworks and covalent organic frameworks, for the adsorption and storage of gases has been the focus of intense research. Such nanoporous materials have potential applications in a wide range of field since they can be tailored to store efficiently environmental contaminants (CO2…) or fuels (hydrogen…) and be used in separation applications (e.g. to separate branched alkanes with the purpose of increasing the octane number of gasoline). In this work, we discuss how we use molecular simulation methods to shed light on gas adsorption and storage in various types of metal organic frameworks.