Citation: LIU Yan, WANG Fang-Fang, YU Chun-Yang, LIU Cui, ng 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(02): 379-387. doi: 10.3866/PKU.WHXB20110233 shu

Structures and Binding Energies of Sr²⁺/Ba²⁺-Water Systems by Ab initio and ABEEM/MM Method

1.
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

Received Date: 7 October 2010
Available Online: 10 January 2011
Fund Project: 国家自然科学基金(20633050, 20703022, 21011120087) (20633050, 20703022, 21011120087)辽宁省教育厅基金(2009T057)资助项目 (2009T057)

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 Sr²⁺ aqueous solution the first and second peaks of the SrO radial distribution function (RDF) are located at 0.257 and 0.464 nm, respectively. The coordination numbers of the water molecules for the first and second hydration shells are 9.2 and 11.4, respectively. For the Ba²⁺ aqueous solution, the first and second peaks of the BaO RDF are located at 0.269 and 0.467 nm, respectively. The coordination numbers of water molecules for the first and second hydration shells are 9.9 and 12.4, respectively. These results also show od consistency with experimental observations and other theoretical simulations. Compared with the external water molecules, the water molecules in the first hydration shell are evidently polarized by the cation and their O―H bond lengths are stretched while the HOH bond angles are found to be reduced.
- Hydrated metal cation cluster,
- Ion solvation,
- Ab initio method,
- ABEEM/MM fluctuating charge molecular force field,
- Interaction energy
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Structures and Binding Energies of Sr2+/Ba2+-Water Systems by Ab initio and ABEEM/MM Method

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Structures and Binding Energies of Sr²⁺/Ba²⁺-Water Systems by Ab initio and ABEEM/MM Method