The swelling pressures of bentonites have been studied extensively due to their potential use as a barrier in radioactive waste disposal repository. Due to the radioactive decay of the waste, the temperature will increase in the repositories. Several experimental studies of the temperature dependence of the swelling pressure of smectites have been published while theoretical studies have received less attention. Atomic level simulations have been proven to be useful in broadening the understanding of clay materials in various conditions. Therefore, molecular dynamics simulations were carried out to predict thermal effects on the swelling pressure of a sodium smectite clay. The study focused on two temperature regimes. In the first regime, the clay was placed in a frozen environment and heated while the second regime involves heating the clay-water system from room temperature. At low temperatures gradual melting is observed and the onset of the swelling takes place around 250 K. At temperatures in the range of 300 K-600 K a slight increase in the swelling pressure is observed. The results can be used to rationalize experimental findings in the swelling pressure studies of smectite clays.

由于膨润土的潜在用途可作为放射性废物处置库中的屏障，因此对其进行了广泛的研究。由于废物的放射性衰变，储存库中的温度将升高。已经发表了关于蒙脱石膨胀压力的温度依赖性的一些实验研究，而理论研究却很少受到关注。原子水平的模拟已被证明有助于拓宽对各种条件下对粘土材料的理解。因此，进行了分子动力学模拟以预测对钠蒙脱石粘土的溶胀压力的热影响。该研究集中在两个温度范围。在第一个政权中 将粘土放置在冷冻环境中并加热，而第二种方法包括从室温加热粘土-水系统。在低温下，观察到逐渐熔化，并且膨胀发生在大约250 K处。在300 K-600 K的温度范围内，观察到膨胀压力略有增加。该结果可用于合理化蒙脱石粘土溶胀研究中的实验结果。