A new molecular model for water adsorption on graphitized carbon black

Adsorption of water on graphitized carbon black at various temperatures has been studied with a new molecular model of graphitized carbon black using Monte Carlo simulation. The model is a collection of graphene layers, modelled by the Steele potential, and a number of phenol groups forming clusters of various sizes which are placed randomly at the graphene edge sites to give an O/C ratio of 0.006. The results are compared with experimental data reported by Kiselev et al. [1] in 1968 for a range of temperatures, and for the first time a reconciliation between the experimental data and simulation has been successfully achieved. The simulation results show that water adsorbs preferentially around the functional groups to form clusters, which then grow and merge at the edges of the graphene layers, rather than adsorbing onto the basal planes of the graphene because the electrostatic interactions (hydrogen bonding) between water molecules are stronger than the basal plane-water dispersion interactions. (C) 2013 Elsevier Ltd. All rights reserved.