Grand canonical Monte Carlo simulation study on the effect of crystallinity and structural disorder on water sorption in geopolymers

A comparative study on water sorption by different components of the binder phase formed in geopolymerization was performed using the Grand Canonical Monte Carlo (GCMC) simulation method. Water sorption isotherms for crystalline, defective and amorphous model structures with Na+ exchangeable cations at temperatures of 298 K were obtained. The isosteric heats of adsorption of water in each structure were calculated. In addition, the distribution pattern of H2O molecules in the researched frameworks and the preferred sorption sites were also investigated. The GCMC results showed that the structural changes in the host framework significantly affect water sorption properties, leading to changes in water sorption capacity and nature of interactions with guest water molecules. The GCMC simulation results have provided useful information on the behavior of water confined in geopolymeric binder phase, which is difficult to observe experimentally, contributing to a better understanding of the mechanism of water adsorption in geopolymer-zeolite hybrid materials.