Gas adsorption by nanoporous materials : Experimental challenges and the role of computational modelling and simulation

There are many existing and prospective applications for gas adsorption by nanoporous materials. Activated carbons and zeolites, for example, are widely used to purify and separate industrial gases, while newer materials, such as metal-organic frameworks (MOFs), covalent organic frameworks (COFs) and microporous organic polymers, have the potential to store hydrogen and methane for use as alternative energy carriers [1]. Experimentally characterising the adsorption properties of these materials is crucial to assessing their use in gas separation and storage technology. However, in some cases, experiments can be particularly challenging. These include the adsorption of high pressure gases and multicomponent mixtures, both of which are required for practical applications. For hydrogen storage, for example, this has led to some high profile controversies [2]. Molecular simulation, meanwhile, is an invaluable complementary tool, providing the relevant adsorbate-adsorbent systems can be modelled to sufficient accuracy [3,4]. Aside from providing theoretical insights, it can be used, for example, to help corroborate and validate experimental data, to interpolate and extrapolate data in different temperature and pressure regimes, and to provide information currently inaccessible to experiment. This presentation will cover some of the experimental challenges encountered when measuring gas adsorption by nanoporous materials and discuss the role that computational modelling and simulation can play, from an experimentalist’s perspective.