Large-scale molecular dynamics computer simulations have been completed to evaluatethe sorption of cesium, strontium, and other related ions onto the basal surfaces of kaolinite andmontmorillonite. Simulations were undertaken as a function of metal ion concentration toevaluate sorption mechanisms and to determine distribution coefficients; K_d values are oftenincorporated in reactive transport models to predict contaminant transport. The molecularsimulations demonstrate that cesium ions bind to both kaolinite and montmorillonite surfaces,while strontium ions tend to remain in solution. At high solution concentrations (greater than 0.5M), cesium sorption occurs on both the tetrahedral and octahedral sheets of kaolinite.
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