Determination of pore size distribution and adsorption of methane and CCl4 on activated carbon by molecular simulation Original Research Article

A combined method of grand canonical Monte Carlo (GCMC) simulation and statistics integral equation (SIE) for the determination of pore size distribution (PSD) is developed based on the experimental adsorption data of methane on activated carbon at ambient temperature, T=299 K. In the GCMC simulation, methane is modeled as a Lennord–Jones spherical molecule, and the activated carbon pore is described as slit-shaped with the PSD. The well-known Steele’s 10-4-3 potential is used to represent the interaction between the fluid molecule and the solid wall. Covering the range of pore sizes of the activated carbon, a series of adsorption isotherms of methane in several uniform pores were obtained from GCMC. In order to improve the agreement between the experimental data and simulation results, the PSD is calculated by means of an adaptable procedure of deconvolution of the SIE method. Based on the simulated results, we use the activated carbon with the PSD as the prototype of adsorbent to investigate adsorption. The adsorption isotherms of methane and CCl4 at 299 K in the activated carbon with the PSD are obtained. The adsorption amount of CCl4 reaches 20 mmol/g at ambient temperature and pressure. The results indicate that the combined method of GCMC and SIE proposed here is a powerful technique for calculating the PSD of activated carbons and predicting adsorption on activated carbons.