Molecular dynamics simulation of Fe2+ hydration process using the L-J(12/6) interaction potential model
文献类型：期刊论文
| 作者 | Song Yu-Cai; Zhang Zhi-Gang; Hu Wen-Xuan; Duan Zhen-Hao |
| 刊名 | CHINESE JOURNAL OF INORGANIC CHEMISTRY
 |
| 出版日期 | 2007-04-01 |
| 卷号 | 23期号:4页码:602-610 |
| 关键词 | L-J(12/6) potential model parameters Fe2+ hydration properties |
| ISSN号 | 1001-4861 |
| 文献子类 | Article |
| 英文摘要 | This study initially obtained the two parameters epsilon(IW)=0.180 kcal center dot mol(-1) and sigma(IW)=0.288 5 nm of the Lennard-Jones (12/6) potential for Fe2+-waters interaction. Then, the L-J (12/6) potential with the two parameters obtained was employed to carry out MD simulation of Fe2+ hydration process for a dilute aqueous solution system at 298.15 K and 573 K, respectively. The results show that structural and dynamics properties of Fe2+ hydration in the first and second hydration shells agree well with these properties from experiments, as well as other computer simulations in which different Fe2+-waters interaction potentials were employed. Besides, the results give some new insights into RWK2 water intramolecular geometry. In addition, it is also indicated that increasing temperature has a certain impact on the Fe2+ hydration structure and dynamics properties. |
| WOS关键词 | TRANSITION-METAL IONS ; AQUEOUS-SOLUTION ; PAIR POTENTIALS ; FERRIC IONS ; WATER ; SOLVATION ; SOLVENT ; SHELL ; TEMPERATURE |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000246167700007 |
| 出版者 | CHINESE CHEMICAL SOCIETY |
| 源URL | [http://ir.iggcas.ac.cn/handle/132A11/67368]  |
| 专题 | 中国科学院地质与地球物理研究所 |
| 通讯作者 | Hu Wen-Xuan |
| 作者单位 | 1.Nanjing Univ, Dept Earth Sci, State Key Lab Mineral Deposit Res, Nanjing 210093, Peoples R China 2.Chinese Acad Sci, Inst Geol & Geophys, Beijing 100029, Peoples R China |
| 推荐引用方式 GB/T 7714 | Song Yu-Cai,Zhang Zhi-Gang,Hu Wen-Xuan,et al. Molecular dynamics simulation of Fe2+ hydration process using the L-J(12/6) interaction potential model[J]. CHINESE JOURNAL OF INORGANIC CHEMISTRY,2007,23(4):602-610. |
| APA | Song Yu-Cai,Zhang Zhi-Gang,Hu Wen-Xuan,&Duan Zhen-Hao.(2007).Molecular dynamics simulation of Fe2+ hydration process using the L-J(12/6) interaction potential model.CHINESE JOURNAL OF INORGANIC CHEMISTRY,23(4),602-610. |
| MLA | Song Yu-Cai,et al."Molecular dynamics simulation of Fe2+ hydration process using the L-J(12/6) interaction potential model".CHINESE JOURNAL OF INORGANIC CHEMISTRY 23.4(2007):602-610. |
入库方式： OAI收割
来源：地质与地球物理研究所
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