| Theoretical Study on Co^3＋ in Aqueous Solution in Terms of ABEEM/MM Model |
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| 引用本文： | 管清梅,杨忠志.Theoretical Study on Co^3＋ in Aqueous Solution in Terms of ABEEM/MM Model[J].中国化学,2007,25(6):727-735. |
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| 作者姓名： | 管清梅 杨忠志 |
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| 作者单位： | Department of Chemistry, Liaoning Normal University, Dalian, Liaoning 116029, China |
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| 基金项目： | Project supported by the National Natural Science Foundation （Nos. 20373021, 20633050） of China. Acknowledgements The authors greatly thank Professor Jay William Ponder for providing the Tinker programs. |
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| 摘 要： | A detailed theoretical investigation on Co^3＋ hydration in aqueous solution has been carded out by means of molecular dynamics （MD） simulations based on the atom-bond electronegativity equalization method fused into molecular mechanics （ABEEM/MM）. The effective Co^3＋ ion-water potential has been constructed by fitting to ab initio structures and binding energies for ionic clusters. And then the ion-water interaction potential was applied in combination with the ABEEM-7P water model to molecular dynamics simulations of single Co^3＋（aq.） solution, managing to reproduce many experimental structural and dynamical properties of the solution. Here, not only the common properties （radial distribution function, angular distribution function and solvation energy） obtained for Co^3＋ in ABEEM-7P water solution were in good agreement with those from the experimental methods and other molecular dynamics simulations but also very interesting properties of charge distributions, geometries of water molecules, hydrogen bond, diffusion coefficients, vibrational spectra are investigated by ABEEM/MM model.
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| 关 键 词： | 水溶液 钴离子 分子动力学模拟 ABEEM/MM模型 |
| 修稿时间： | 2006-11-272007-02-22 |
Theoretical Study on Co^3＋ in Aqueous Solution in Terms of ABEEM/MM Model |
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| GUAN, Qing-Mei YANG, Zhong-Zhi.Theoretical Study on Co^3＋ in Aqueous Solution in Terms of ABEEM/MM Model[J].Chinese Journal of Chemistry,2007,25(6):727-735. |
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| Authors: | GUAN Qing-Mei YANG Zhong-Zhi |
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| Institution: | Department of Chemistry, Liaoning Normal University, Dalian, Liaoning 116029, China |
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| Abstract: | A detailed theoretical investigation on Co3+ hydration in aqueous solution has been carried out by means of molecular dynamics (MD) simulations based on the atom‐bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM). The effective Co3+ ion‐water potential has been constructed by fitting to ab initio structures and binding energies for ionic clusters. And then the ion‐water interaction potential was applied in combination with the ABEEM‐7P water model to molecular dynamics simulations of single Co3+(aq.) solution, managing to reproduce many experimental structural and dynamical properties of the solution. Here, not only the common properties (radial distribution function, angular distribution function and solvation energy) obtained for Co3+ in ABEEM‐7P water solution were in good agreement with those from the experimental methods and other molecular dynamics simulations but also very interesting properties of charge distributions, geometries of water molecules, hydrogen bond, diffusion coefficients, vibrational spectra are investigated by ABEEM/MM model. |
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| Keywords: | molecular dynamics simulation ABEEM/MM model Co^3＋ hydration in aqueous solution |
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