应用ABEEMσπ极化力场对Zn2+水溶液配位微结构和水交换反应进行分子动力学模拟研究

doi:10.3866/PKU.WHXB201609193

Abstract

Abstract:

Coordination microstructure and water exchange of Zn²⁺ aqueous solution were studied through molecular dynamics simulations based on the ABEEMσπ polarizable force field with the precise ABEEM-7P model. Structural and dynamical properties were investigated in detail. We show that the first-shell water coordination number is six, which is in agreement with the experimental value. During the water exchange process, H₂O, which attacks or leaves the first solvation shell of Zn²⁺, is orientated on the upper or lower inclined side of the ∠O-Zn-O bisector. The distance change between Zn²⁺ and the oxygen atom of the exchange water for the polarizable force field fluctuates more than that observed for the fixed charge force field. The radial distribution function (RDF) of the polarizable force field showed clearly the microstructure of the second and third solvation shells. The subshell of the second solvation shell was found to exchange with the first solvation shell. The polarizable effect of Zn²⁺ has been fully expressed. The charges of the Zn²⁺ site and the lone-pair sites in exchange water regularly change, demonstrating the rationality of water exchange. The mean ligand residence time (2.0×10^-9 s) of the first-shell water produced by the ABEEMσπ polarizable force field is within the range of the experimental value. Zn²⁺ aqueous solution can be reasonably simulated through the ABEEMσπ polarizable force field.

Key words: ABEEMσπ polarizable force field, Molecular dynamic simulation, Water exchange reaction, Radial distribution function, Charge analysis, Mean ligand residence time

MSC2000:

O641

Lan-Lan HE,Yu GUO,Jian ZHAO,Xin-Rui JIANG,Zhong-Zhi YANG,Dong-Xia ZHAO. Study on Coordination Microstructure andWater Exchange Reaction of Zn²⁺ Aqueous Solutions through Molecular Dynamics Simulations Using the ABEEMσπ Polarizable Force Field[J].Acta Phys. -Chim. Sin., 2016, 32(12): 2921-2931.

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Study on Coordination Microstructure andWater Exchange Reaction of Zn²⁺ Aqueous Solutions through Molecular Dynamics Simulations Using the ABEEMσπ Polarizable Force Field

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Study on Coordination Microstructure andWater Exchange Reaction of Zn²⁺ Aqueous Solutions through Molecular Dynamics Simulations Using the ABEEMσπ Polarizable Force Field