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中文摘要：
运用分子力学（molecular mechanics；MM）方法分别研究了15种不同水含量的Li-、Na-、K-蒙脱石结构的最优构型和遇水膨胀性能。计算结果表明，在蒙脱石的稳定构型中，起主要作用的是非价键作用的库仑作用能和价键作用的角弯曲作用能。分子力学的计算结果还表明，在一系列Li-、Na-、K-蒙脱石的最优构型中，层间距随着水含量的增加而增大，而密度则随着层间距的增大逐步减小，再现了自然中蒙脱石吸水逐步膨胀的特性。
英文摘要：
Swelling properties and minimum-energy conformation of 15 kinds of lithium-, sodium- and potassiummontmorillonites with different water molecule numbers in interlayer structure were investigated by molecular mechanics simulation. The results show that the Coulomb＇s force and angle torsion interactions were important to the formation and stabilization of montmorillonite structure. Moreover, the results of molecular mechanics simulation for the series of the minimum-energy conformations of Li-, Na- and K-montmorillonites indicates that the layer spacing increased with water content while the density decreased, which repeats the swelling properties of montmorillonites in nature.
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