Predictive Thermodynamic Model for Intrusion of Electrolyte Aqueous Solutions in Nanoporous Materials

Abstract

We performed Monte Carlo simulations in the osmotic ensemble in three representative hypothetical pure-silica zeolites that are silicalite-1, chabazite and faujasite for which adsorption isotherm of water has been calculated from grand canonical Monte Carlo simulations. Monte Carlo moves in the osmotic ensemble to insert electrolyte reveal that ions do not penetrate the zeosils at water intrusion pressure because they are better solvated in the bulk for low-diameter pore zeosils, which is associated to a lower ion solvation. Then, Chemical potential of water in electrolyte solutions has been calculated and highlight the same dependency in pressure as the chemical potential of pure water. From these conclusions, we propose a thermodynamic model that revisit the law of osmotic pressure in order to predict the intrusion pressure in zeosils taking account of the nature of electrolytes in solution.