Kaolinite adsorption simulation by molecular dynamics and metadynamics

The lowest matric potential of water adsorption on kaolinite is determined as −1.86 GPa. The edge surface of kaolinite is highly active in adsorption due to the protonation and deprotonation process with strong water affinity.The edge surface hydration occurs earlier than the basal surface and may dominate the water adsorption on kaolinite.