Abstract
Grand canonical Monte Carlo and molecular dynamics simulations were applied to understand the molecular mechanism of ion and water transport in montmorillonite clays as a function of relative humidity (RH). The variation of basal spacings of montmorillonite as a function of RH predicted based on the swelling free energy profiles was consistent with X-ray data. The hydration of the montmorillonite shows the following well-known order: Mg2+ > Ca2+ > Sr2+ > Li+ > Na+ > K+. The relative contribution of water on external surfaces only becomes significant close to the saturation pressure. However, this behavior for K-montmorillonite starts to occur well below the saturation pressure due to the clay-swelling inhibition by potassium ions. The diffusion of water and ions generally increases with RH in all samples. However, for samples with weakly hydrated ions, the water mobility in thin films adsorbed on external basal surfaces of clay can be higher than that in the water-saturated mesopores. For a given RH, mobi...
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
