| Sr2+和Ba2+水分子体系结构和结合能的从头算和ABEEM/MM研究 |
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| 引用本文： | 刘燕,王芳芳,于春阳,刘翠,宫利东,杨忠志.Sr2+和Ba2+水分子体系结构和结合能的从头算和ABEEM/MM研究[J].物理化学学报,2011,27(2):379-387. |
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| 作者姓名： | 刘燕 王芳芳 于春阳 刘翠 宫利东 杨忠志 |
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| 作者单位： | 1. School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China;
2. School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, P. R. China |
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| 基金项目： | 国家自然科学基金(20633050,20703022,21011120087); 辽宁省教育厅基金(2009T057)资助项目~~ |
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| 摘 要： | 应用从头算方法和ABEEM/MM浮动电荷分子力场, 研究了水合碱土离子团簇Sr2+/Ba2+(H2O)n (n=1-6), 构建了离子-水相互作用的ABEEM/MM势能函数, 获得了水合离子团簇的稳定结构, 计算了结合能. 计算结果表明, ABEEM/MM方法的结果和从头算方法的结果有很好的一致性. 进一步应用ABEEM/MM对Sr2+和Ba2+水溶液进行了分子动力学模拟. 对Sr2+水溶液, 得到的Sr2+-水中氧原子的径向分布函数的第一和第二最高峰分别位于0.257和0.464 nm处, 第一和第二水合层的配位水分子数分别为9.2和11.4; 对Ba2+水溶液, 得到的Ba2+与水中氧原子的径向分布函数的第一和第二最高峰分别位于0.269和0.467 nm处, 第一和第二水合层的配位水分子数分别为9.9和12.4. 这与实验值或其它理论模拟结果有较好的一致性. 对比外层的水分子, 金属离子的极化作用使得溶液中第一水合层中水分子的O―H键长增长, HOH键角减小.
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| 关 键 词： | 水合金属离子团簇 离子溶剂化 从头算方法 ABEEM/MM浮动电荷分子力场 相互作用能 |
| 收稿时间： | 2010-10-07 |
| 修稿时间： | 2011-01-10 |
Structures and Binding Energies of Sr2+/Ba2+-Water Systems by Ab initio and ABEEM/MM Method |
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| LIU Yan,WANG Fang-Fang,YU Chun-Yang,LIU Cui,Gong Li-Dong,YANG Zhong-Zhi.Structures and Binding Energies of Sr2+/Ba2+-Water Systems by Ab initio and ABEEM/MM Method[J].Acta Physico-Chimica Sinica,2011,27(2):379-387. |
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| Authors: | LIU Yan WANG Fang-Fang YU Chun-Yang LIU Cui Gong Li-Dong YANG Zhong-Zhi |
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| Institution: | 1. School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China;
2. School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, P. R. China |
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| Abstract: | Hydrated clusters of Sr2+/Ba2+(H2O)n(n=1-6) were investigated by the ab initio method and the ABEEM/MM fluctuating charge molecular force field.ABEEM/MM potential functions of cation-water interactions were constructed based on the stable structures and binding energies of the hydrated clusters were obtained.The results from ABEEM/MM are consistent with those from the ab initio method.Furthermore,Sr2+ and Ba2+ aqueous solutions were studied by ABEEM/MM molecular dynamic simulations.Results show that for the... |
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| Keywords: | Hydrated metal cation cluster Ion solvation Ab initio method ABEEM/MM fluctuating charge molecular force field Interaction energy |
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