DFT study of the adsorption of 2,3-epoxypropyltrimethylammonium chloride on montmorillonite surfaces
| Autor: | Xiaopeng Sun, He Zhang, Pengyue Geng, Wenli Liu, Qiming Zhuo, Zongyi Yang |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Chemistry
Hydrogen bond 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Electrostatics 01 natural sciences Chloride Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials chemistry.chemical_compound Adsorption Montmorillonite Electrostatic attraction Chemical engineering Materials Chemistry medicine Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Spectroscopy Electrostatic interaction medicine.drug |
| Zdroj: | Journal of Molecular Liquids. 334:116145 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2021.116145 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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