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The swelling pressure of montmorillonite is an important factor in designing the bentonite buffer for geo-disposal of nuclear waste. A method to predict the swelling pressure of montmorillonite based on molecular dynamic simulations has been presented. A model structure of a Na-montmorillonite clay was put into contact with pure water, sodium chloride, and calcium chloride solutions. By imitating the experimental determination of the swelling pressure of bentonite clay, a spring sensor was designed to probe the swelling pressure. The modeled swelling pressure and its sensitivity to the dry density of clay were found to be in agreement with experimental data. The model provides an atomic level computational approach for the prediction of swelling pressure of bentonite clay in the context of geo-disposal of nuclear waste.

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