| 应用L-J(12/6)势能模型对Fe2+水化作用的分子动力学模拟 |
| |
| 引用本文： | 宋玉财,张志刚,胡文瑄,段振豪. 应用L-J(12/6)势能模型对Fe2+水化作用的分子动力学模拟[J]. 无机化学学报, 2007, 23(4): 602-610 |
| |
| 作者姓名： | 宋玉财 张志刚 胡文瑄 段振豪 |
| |
| 作者单位： | 1. 南京大学内生金属矿床成矿机制研究国家重点实验室,南京大学地球科学系,南京,210093
2. 中科院地质与地球物理研究所,北京,100029 |
| |
| 摘 要： | 本文首先优化出Fe2+和水分子相互作用的Lennard-Jones(12/6)势能模型中的2个参数：εIW=0.180 kcal·mol-1和σIW=0.2885 nm。然后在298.15 K和573 K 温度条件下，用这个势能模型去运行Fe2+极稀水溶液系统的分子动力学模拟。模拟的结果显示，Fe2+的第一和第二水化壳层的结构和动力学性质与实验的，以及其他势能模型模拟出的结果一致。模拟的同时获得了关于RWK2水分子模型内部结构变化的新信息。此外，模拟揭示了温度变化对Fe2+水化结构和动力学性质的影响。
|
| 关 键 词： | L-J(12/6) 势能模型； 参数； Fe2+； 水化性质 |
| 文章编号： | 1001-4861(2007)04-0602-09 |
| 修稿时间： | 2006-10-19 |
Molecular Dynamics Simulation of Fe2+ Hydration Process using the L-J(12/6) Interaction Potential Model |
| |
| SONG Yu-Cai,ZHANG Zhi-Gang,HU Wen-Xuan and DUAN Zhen-Hao. 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 |
| |
| Authors: | SONG Yu-Cai ZHANG Zhi-Gang HU Wen-Xuan DUAN Zhen-Hao |
| |
| Affiliation: | State Key Laboratory for Mineral Deposit Reserach, Department of Earth Sciences, Nanjing University, Nanjing 210093,Institute of Geology and Geophysics, Chinese Academy of Sciences, Beijing 100029,State Key Laboratory for Mineral Deposit Reserach, Department of Earth Sciences, Nanjing University, Nanjing 210093 and Institute of Geology and Geophysics, Chinese Academy of Sciences, Beijing 100029 |
| |
| Abstract: | This study initially obtained the two parameters εIW=0.180 kcal·mol-1 and σIW=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. |
| |
| Keywords: | L-J(12/6) potential model parameters Fe2+ hydration properties |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《无机化学学报》浏览原始摘要信息 |
|
点击此处可从《无机化学学报》下载全文 |
