Citation: HE Lan-Lan, GUO Yu, ZHAO Jian, JIANG Xin-Rui, YANG Zhong-Zhi, ZHAO Dong-Xia. Study on Coordination Microstructure andWater Exchange Reaction of Zn²⁺ Aqueous Solutions through Molecular Dynamics Simulations Using the ABEEMσπ Polarizable Force Field[J]. Acta Physico-Chimica Sinica, ;2016, 32(12): 2921-2931. doi: 10.3866/PKU.WHXB201609193 shu

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

School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China

Received Date: 9 August 2016
Revised Date: 19 September 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (21133005, 21473083), General Project of Education Department of Liaoning Province, China (L2014426), and Laboratory Opening Program of Liaoning Normal University, China (cx20160111).

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.
- ABEEMσπ polarizable force field,
- Molecular dynamic simulation,
- Water exchange reaction,
- Radial distribution function,
- Charge analysis,
- Mean ligand residence time
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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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通讯作者: 陈斌, bchen63@163.com

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