应用L-J(12/6)势能模型对Fe^(2+)水化作用的分子动力学模拟(英文)  

Molecular Dynamics Simulation of Fe^(2+) Hydration Process using the L-J(12/6) Interaction Potential Model

作　　者：宋玉财[1] 张志刚[2] 胡文瑄[1] 段振豪[2] 

机构地区：[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

出　　处：《无机化学学报》2007年第4期602-610,共9页Chinese Journal of Inorganic Chemistry

基　　金：国家自然科学基金资助项目(No.40673040)

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=0.180kcal·mol-1和σIW=0.2885nm。然后在298.15K和573K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。This study initially obtained the two parameters εw=0.180 kcal .mol^-1 and σIW-=0.288 5 nm of the Lennard-Jones （12/6） potential for Fe^2＋-waters interaction. Then, the L-J （12/6） potential with the two parameters obtained was employed to carry out MD simulation of Fe^2＋ 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 Fe^2＋ hydration in the first and second hydration shells agree well with these properties from experiments, as well as other computer simulations in which different Fe^2＋-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 Fe^2＋ hydration structure and dynamics properties.

关 键 词：L-J(12/6)势能模型 参数 Fe^+ 水化性质 

分 类 号：P611.13[天文地球—矿床学] O614.811[天文地球—地质学]