Molecular Simulation of Gas Transport in Nanoporous Carbons

1. Introduction Nanoporous carbon materials are widely used in industry, medicine and elsewhere for separation processes, whilst they are also utilized in new applications such as catalyst supports, capacitors, gas storage and biomedical engineering applications [1-4]. Understanding the transport of species within the pore space is a key aspect in the design of nanoporous materials. A wide variety of factors, such as the pore and molecular sizes and shapes, the interactions between the molecules and the surface of the pore, and the connectivity of the pore network, contribute to the overall transport and separation properties [5]. Hence, detailed models are needed for taking into account the effect of such factors. However, despite the fact that considerable theoretical work, computer simulations and experimental studies have been devoted to this class of problems, our understanding of these phenomena remains incomplete. We are carrying out a molecular simulation and pore network modelling study to investigate the effect of pore structure on transport in nanoporous carbons. We aim to develop a validated pore-level transport model which can be applied in the design of these materials.