| 应用L-J(12/6)势能模型对Fe2+水化作用的分子动力学模拟(英文) |
| Molecular Dynamics Simulation of Fe2+ Hydration Process using the L-J(12/6) Interaction Potential Model |
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| 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 |
| 基金项目: |
| 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 |
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| 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(英文)[J].无机化学学报,2007,23(4):602-610. |
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