Simulation study of water adsorption on carbon black: The effect of graphite water interaction strength

The adsorption of water on carbon black has been calculated on several model graphitized carbon blacks using Monte Carlo simulation. The surface is modeled using different interaction strengths for a Steele type potential and the placement of various functional groups on the surface. The results for the various surface configurations are compared with the few experimental results available in the literature. Traditionally used parameters for the Steele potential provide isotherms with no similarity to those seen in experiment. Increased interaction well depths with the surface lead to more realistic isotherms but still require strongly attractive functional groups for qualitative agreement. The well depth used to achieve this falls within the realm of interaction strengths proposed in the literature by various methods. Full agreement with experiment isotherms is not achieved apparently because of a lack of large clusters formed in the simulations.