Theoretical Study of the Intercalation Behavior of Ethylene Glycol on Kaolinite
文献类型：期刊论文
| 作者 | Hou, Xin-Juan; Li, Huiquan; Li, Shaopeng; He, Peng |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2014-11-13 |
| 卷号 | 118期号:45页码:26017-26026 |
| 关键词 | DIMETHYL-SULFOXIDE MOLECULAR-DYNAMICS AB-INITIO URANYL ADSORPTION CRYSTAL-STRUCTURE SURFACES SIMULATION COMPLEX PYROPHYLLITE FORMAMIDE |
| ISSN号 | 1932-7447 |
| 其他题名 | J. Phys. Chem. C |
| 中文摘要 | 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. |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 类目[WOS] | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| 研究领域[WOS] | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 关键词[WOS] | DIMETHYL-SULFOXIDE ; MOLECULAR-DYNAMICS ; AB-INITIO ; URANYL ADSORPTION ; CRYSTAL-STRUCTURE ; SURFACES ; SIMULATION ; COMPLEX ; PYROPHYLLITE ; FORMAMIDE |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000344978000024 |
| 公开日期 | 2015-04-01 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/11750]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | Chinese Acad Sci, Key Lab Green Proc & Engn, Inst Proc Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
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