原子-键电负性均衡融合进分子力场对CoCl_3水溶液的分子动力学模拟研究(英文)

Dynamics Study on CoCl_3 in Aqueous Solution Based on Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics

298.15 K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.

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 Co^3＋ are tend to coordinate with the counterion ion Cl^-.