Effect of Crystal Chemistry Properties on the Distribution Characteristics of H2O and Na+ in Na-Montmorillonite Interlayer Space: Molecular Dynamics Simulation Study

摘要: At monolayer hydration state, the spatial distribution of H2O and Na+ in interlayer Na-montmorillonite (Na-MT) with different crystal chemistry properties was investigated by molecular dynamics simulation method. The results show that when layer charge density increases, will move form hydrogen bonds O tetrahedral surfaces (Ot) at a distance 1.676 ± 0.043 A. impact isomorphic substitution on relative concentration depends largely Na-MT, is high, obviously to both sides Na-MT sheets increase octahedral ratio. Nevertheless, coordinate Ot 2.38 A, effect ratio diffusion opposite H2O. mobility decreases or radial function Na-Ow (O H2O) shows coordination strength between Ow ratio, are hydrated four Van der Waals radius 2.386 0.004 research can provide theoretical basis for efficient application atomic levels.