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Theoretical Study of the Intercalation Behavior of Ethylene Glycol on Kaolinite
Alternative TitleJ. Phys. Chem. C
Hou, Xin-Juan; Li, Huiquan; Li, Shaopeng; He, Peng
2014-11-13
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume118Issue:45Pages:26017-26026
AbstractDifferent kinds of models of ethylene glycol (EG) intercalated on kaolinite are investigated by means of density functional theory (DFT). It is found that the most possible mode of EG intercalated on kaolinite is a mixing of physical intercalation and covalent grafting of EG. If the existence of water was considered, the possibility for EG intercalating on kaolinite is as follows: mixing of physical intercalation and covalent grafting > physical intercalation > covalent grafting. The distance between the carbon atom of the bonded EG and the Al atom of the kaolinite lamella are calculated to be about 3 angstrom, which is in good agreement with the experimental value. The methylene and hydroxyl groups of EG or grafting EG can form hydrogen bonds with both adjacent layers of kaolinite with d(001) of 9.40 angstrom. With the expanding of the d(001) value from 9.40 to 10.85 angstrom, the van der Waals forces become more important in the stabilization of EG molecule in the interlayer space.; Different kinds of models of ethylene glycol (EG) intercalated on kaolinite are investigated by means of density functional theory (DFT). It is found that the most possible mode of EG intercalated on kaolinite is a mixing of physical intercalation and covalent grafting of EG. If the existence of water was considered, the possibility for EG intercalating on kaolinite is as follows: mixing of physical intercalation and covalent grafting > physical intercalation > covalent grafting. The distance between the carbon atom of the bonded EG and the Al atom of the kaolinite lamella are calculated to be about 3 angstrom, which is in good agreement with the experimental value. The methylene and hydroxyl groups of EG or grafting EG can form hydrogen bonds with both adjacent layers of kaolinite with d(001) of 9.40 angstrom. With the expanding of the d(001) value from 9.40 to 10.85 angstrom, the van der Waals forces become more important in the stabilization of EG molecule in the interlayer space.
KeywordDimethyl-sulfoxide Molecular-dynamics Ab-initio Uranyl Adsorption Crystal-structure Surfaces Simulation Complex Pyrophyllite Formamide
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1021/jp506628n
URL查看原文
Indexed BySCI
Language英语
WOS KeywordDIMETHYL-SULFOXIDE ; MOLECULAR-DYNAMICS ; AB-INITIO ; URANYL ADSORPTION ; CRYSTAL-STRUCTURE ; SURFACES ; SIMULATION ; COMPLEX ; PYROPHYLLITE ; FORMAMIDE
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000344978000024
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Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/11750
Collection研究所(批量导入)
AffiliationChinese Acad Sci, Key Lab Green Proc & Engn, Inst Proc Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Hou, Xin-Juan,Li, Huiquan,Li, Shaopeng,et al. Theoretical Study of the Intercalation Behavior of Ethylene Glycol on Kaolinite[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2014,118(45):26017-26026.
APA Hou, Xin-Juan,Li, Huiquan,Li, Shaopeng,&He, Peng.(2014).Theoretical Study of the Intercalation Behavior of Ethylene Glycol on Kaolinite.JOURNAL OF PHYSICAL CHEMISTRY C,118(45),26017-26026.
MLA Hou, Xin-Juan,et al."Theoretical Study of the Intercalation Behavior of Ethylene Glycol on Kaolinite".JOURNAL OF PHYSICAL CHEMISTRY C 118.45(2014):26017-26026.
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