Adsorption of simple square-well fluids in slit nanopores: Modeling based on Generalized van der Waals partition function and Monte Carlo simulation

摘要

A model based on the Generalized van der Waals partition function is derived to predict the adsorption of square-well fluid in slit pores of any size, the walls of which also have square-well potential. The space inside the pore is divided into several regions based on the extent of the attractive regions generated by the walls. Closed-form expressions of the chemical potentials of the confined fluid in different regions in the pore are obtained. The densities of fluid in different regions are calculated by equalizing the chemical potentials of fluid in those regions to that of the bulk phase. To examine the accuracy of the model, the Grand Canonical Monte Carlo (GCMC) simulation is also conducted. We find that the model well captures the effects of the bulk conditions and the properties of adsorbate and pore on the density of adsorbate in the pore. The model is also shown to be able to predict the adsorption of real gases in various activated carbons. (C) 2017 Elsevier Ltd. All rights reserved.