2026-10-12T01:31:59Z https://www.scidb.cn/oai

10.57760/sciencedb.03060 2022-11-24T11:30:35Z

2022-11-24 Kaolinite adsorption simulation by molecular dynamics and metadynamics doi:10.57760/sciencedb.03060 en 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. Kaolinite; water adsorption; edge surface; protonation/deprotonation; molecular dynamics; metadynamics Yi Dong PUBLIC https://creativecommons.org/licenses/by-nc-nd/4.0/ dataset Science Data Bank