Microscopic Distribution of Chemical Constituents in the Interlayer Space of OTAC Intercalated Montmorillonite Complex:Molecular Simulation Study

Abstract

This work employs molecular simulation to study the microscopic distribution of chemical constituents in the interlayer of octadecyl trimethyl ammonium chloride (OTAC) intercalated montmorillonite (MMT) complex. The results show that in the anhydrous MMT interlayers, the atoms of Co, Ho and No (C, H and N in OTAC) change from double‐layer to uneven multi‐layer distribution as the charge density of MMT increases, Ot (O in tetrahedron sheets) and No coordinate at the distance of 4.5 Å, the position of Co and Ho are closer to the siloxane surfaces than that of No, and the diffusivity of them decreases with the increase of charge density. In the hydrous MMT interlayers, the atoms of Co, Ho and No distribute in multiple layers along Z‐axis, the diffusivity of No is higher than that in the absence of water, but as for Co and Ho, only when charge density of MMT is low, the diffusivity of them is higher than that in the absence of water, and OTAC exhibit obvious three‐four‐five layers and six inclined layers arrangement between MMT layers with the increase of charge density.