| 原子-键电负性均衡融合进分子力场对CoCl3水溶液的分子动力学模拟研究 |
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| 引用本文： | 管清梅,李振杰.原子-键电负性均衡融合进分子力场对CoCl3水溶液的分子动力学模拟研究[J].阜阳师范学院学报(自然科学版),2008,25(4):9-11. |
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| 作者姓名： | 管清梅 李振杰 |
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| 作者单位： | 1. 阜阳师范学院,化学化工学院,236041
2. 阜阳师范学院计算机与信息学院,安徽,阜阳,236041 |
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| 基金项目： | supported by the grant from the National Science Foundation of China(20633050) |
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| 摘 要： | 298．15K时运用原子-键电负性均衡融合进分子力场（ABEEM／MM）对CoCl3水溶液进行了分子动力学模拟．结果表明，ABEEM／MM力场模型可以获得体系的动态电荷，充分考虑了体系中存在的极化现象，从而及时地调节改变的静电场，真实地模拟了溶液的微观结构；并且CoCl3溶液中钴离子更倾向于和氯离子配位，而使钴离子与水分子的配位能力降低．
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| 关 键 词： | ABEEM/MM方法 CoCl3水溶液 分子动力学模拟 |
Dynamics Study on CoCl3 in Aqueous Solution Based on Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics |
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| GUAN Qing-mei,LI Zhen-jie.Dynamics Study on CoCl3 in Aqueous Solution Based on Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics[J].Journal of Fuyang Teachers College:Natural Science,2008,25(4):9-11. |
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| Authors: | GUAN Qing-mei LI Zhen-jie |
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| Institution: | GUAN Qing-mei,LI Zhen-jie (1. Department of Chemistry, Fuyang Teachers College, Fuyang 236041, China; 2. Department of Computer and Information, Fuyang Teachers College ,Fuyang 236041) |
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| Abstract: | Molecular dynamics simulation studies on CoCl3 in aqueous solution have been performed based on Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics(ABEEM/MM).Some important properties were discussed.The results show that ABEEM/MM fluctuating charge model can well describe the structural properties of CoCl3 aqueous solution and Co3+ are tend to coordinate with the counterion ion Cl-. |
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| Keywords: | ABEEM/MM method CoCl3 aqueous solution molecular dynamics simulations |
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