DFT study of the adsorption of 2,3-epoxypropyltrimethylammonium chloride on montmorillonite surfaces
作者： Zongyi Yang , Xiaopeng Sun , Wenli Liu , Qiming Zhuo , He Zhang
DOI: 10.1016/J.MOLLIQ.2021.116145
关键词:
摘要: Abstract The hydration expansion of montmorillonite is inhibited by 2,3-epoxypropyltrimethylammonium chloride (NW-1+). adsorption behaviors NW-1+ on Na-001, None-001, and internal surfaces (MMT) in dry wet environments based density functional theory (DFT) were analyzed. was stably adsorbed the surface MMT-001 as well between surfaces. Na-001 mainly through electrostatic interaction; however, None-001 combined action hydrogen bonding attraction. In short, MMT particles interactions; water exhibited cooperative MMT, bridged enhanced their interaction bonding.
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