Adsorption of Water in Finite-Length Carbon Nanopores: Computer Simulation and Experimental Studies
In this study, experimental data and the molecular simulation for the adsorption of water in activated carbons are presented. The water vapour adsorption tests are performed by using a Gravimetric Analyser, while the molecular simulations of activated carbons are assumed to be a parallel pair of finite-length graphene layers and we investigate the adsorption behaviour of the water model proposed by Muller et al. in activated carbon using a Grand Canonical Monte Carlo (GCMC) simulation method. The adsorption of water on activated carbon is complex and is strongly related to the location of functional groups present. We found that the adsorption isotherm obtained for the finite-length nanopores agrees well with the experimental data when the functional groups are located in the centre of the pore wall. It is remarkable that the molecular simulation results of water adsorption can be made in agreement with experimental data. This is a significant step as it can be used further in adsorption science to study adsorption of mixture involving water. We also present the snapshot of water particles in heterogeneous finite-length pore to show the mechanism of water adsorption in nanopores which a few water molecules are nucleated at the functional groups and then its cluster grows along the direction of pore width.