Abstract
In this work we introduce the approaches developed by our group to deal with the heterogeneities of meso pores. (1) The energy heterogeneity for a single cylindrical pore. To represent the heterogeneity induced by interactions between activated centers of a cylindrical pore and fluid molecules, a hybrid potential model is proposed. The model combines our complete analytical model for cylindrical pores and the model of Tjatjopoulos et al. for a single cylindrical surface, and is applied to adsorption in MCM-41 pores. By using the hybrid model, the isotherms obtained from grand canonical Monte Carlo (GCMC) simulations and the density functional theory are compared with other models. (2) The structure heterogeneity of samples of a single walled carbon nanotube (SWNT) array and meso-carbon microbeads (MCMBs). A model for the SWNT array is proposed to take into account endohedral and exohedral adsorption separately and simultaneously with the pore size distribution (PSD). On the other hand, a model is proposed for MCMBs, in which the pores are represented by slit pores with PSD. Good agreements between the calculated and experimental data are presented for the materials.
