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.高岭石表面水吸附的最低基质势测得为-1.86 GPa。高岭石端面因存在质子化与去质子化过程且对水具有强亲和性，具备极高的吸附活性。高岭石的端面水化过程早于基面水化，且可能主导高岭石表面的水吸附行为。