Abstract
The hydration expansion of montmorillonite is inhibited by 2,3-epoxypropyltrimethylammonium chloride (NW-1+). The adsorption behaviors of NW-1+ on Na-001, None-001, and internal surfaces of montmorillonite (MMT) in dry and wet environments based on density functional theory (DFT) were analyzed. NW-1+ was stably adsorbed on the surface of MMT-001 as well as between the internal surfaces. The adsorption of NW-1+ on the Na-001 surface and internal surfaces was mainly through electrostatic interaction; however, the adsorption on the None-001 surface was through the combined action of hydrogen bonding and electrostatic attraction. In short, NW-1+ was mainly adsorbed on MMT particles through electrostatic interactions; water and NW-1+ exhibited cooperative adsorption on the surface of MMT, and water bridged NW-1+ and MMT and enhanced their electrostatic interaction and hydrogen bonding.
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