Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite
文献类型：期刊论文
| 作者 | Liu Xiao-Yu; Li Chun; Tian Wen-Yu; Chen Tao; Wang Lu-Hua; Zheng Zhong; Zhu Jian-Bo; Sun Mao; Liu Chun-Li |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2011 |
| 卷号 | 27期号:1页码:59-64 |
| ISSN号 | 1000-6818 |
| 关键词 | Molecular Dynamics Simulation Kaolinite Uranyl Ion Adsorption |
| DOI | 10.3866/PKU.WHXB20110107 |
| 英文摘要 | We performed a molecular dynamics simulation to investigate the adsorption of uranyl ions onto the basal surfaces of kaolinite using a simulation cell containing 0.01 mol . L-1 uranyl carbonate and 9x 9x3 kaolinite unit cells. The adsorption sites of the uranyl ions on kaolinite were clearly shown by serial snapshots and the coordination of uranyl ions to oxygen were determined using a radial distribution function. The adsorption trends of uranyl ions on two distinct basal surfaces were discussed using an atomic density profile. Outer-sphere complexation of uranyl on kaolinite was confirmed using the atomic density profile and the mean squared displacement. Confirmation of the outer-sphere complexation supports the theoretical simplification of the adsoption sites in the surface complexation model. |
| 语种 | 英语 |
| 出版者 | PEKING UNIV PRESS |
| WOS记录号 | WOS:000285781600009 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/73579]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Liu Chun-Li |
| 作者单位 | Peking Univ, Beijing Natl Lab Mol Sci, Dept Appl Chem, Coll Chem & Mol Engn, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu Xiao-Yu,Li Chun,Tian Wen-Yu,et al. Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite[J]. ACTA PHYSICO-CHIMICA SINICA,2011,27(1):59-64. |
| APA | Liu Xiao-Yu.,Li Chun.,Tian Wen-Yu.,Chen Tao.,Wang Lu-Hua.,...&Liu Chun-Li.(2011).Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite.ACTA PHYSICO-CHIMICA SINICA,27(1),59-64. |
| MLA | Liu Xiao-Yu,et al."Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite".ACTA PHYSICO-CHIMICA SINICA 27.1(2011):59-64. |
入库方式： OAI收割
来源：化学研究所
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