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.

References

1	Cowan J. A. Chem. Rev. 1998, 98 (3), 1067.
2	Silverman D. N. ; McKenna R. Accounts Chem. Res. 2007, 40 (8), 669.
3	Imanishi M. ; Matsumura K. ; Tsuji S. ; Nakaya T. ; Negi S. ; Futaki S. ; Sugiura Y. Biochemistry 2012, 51 (16), 3342.
4	Kepp K. P. Chem. Rev. 2012, 112 (10), 5193.
5	Ohtaki H. ; Radnai T. Chem. Rev. 1993, 93 (3), 1157.
6	Helm L. ; Merbach A. E. Coord. Chem. Rev. 1999, 187 (1), 151.
7	Nielsen P. M. ; Fago A. J. Inorg. Biochem. 2015, 149, 6.
8	Maynard A. T. ; Covell D. G. J. Am. Chem. Soc. 2001, 123 (6), 1047.
9	Asthagiri D. ; Pratt L. R. ; Paulaitis M. E. ; Rempe S. B. J. Am. Chem. Soc. 2004, 126, 1285.
10	Kuzmin A. ; Obst S. ; Purans J. J. Phys.: Condens. Matter 1997, 9, 10065.
11	Wu J. C. ; Piquemal J. P. ; Chaudret R. ; Reinhardt P. ; Ren P. Y. J. Chem. Theory Comput. 2010, 6 (7), 2059.
12	Xiang J. Y. ; Ponder J. W. J. Comput. Chem. 2013, 34 (9), 739.
13	Babu C. S. ; Lim C. J. Phys. Chem. A 2006, 110 (2), 691.
14	Fatmi M. Q. ; Hofer T. S. ; Randolf B. R. ; Rode B. M. J. Phys. Chem. B 2008, 112 (18), 5788.
15	Fatmi M. Q. ; Hofer T. S. ; Randolf B. R. ; Rode B. M. J. Phys. Chem. B 2006, 110 (1), 616.
16	Mohammed A. M. ; Loeffler H. H. ; Inada Y. ; Tanada K. ; Funahashi S. J. Mol. Liq. 2005, 119 (1-3), 55.
17	Fatmi M. Q. ; Hofer T. S. ; Randolf B. R. ; Rode B. M. J. Phys. Chem. B 2007, 111 (1), 151.
18	Marini G.W. ; Texler N. R. ; Rode B. M. J. Phys. Chem. 1996, 100 (16), 6808.
19	Soniat M. ; Hartman L. ; Rick S. W. J. Chem. Theory Comput. 2015, 11 (4), 1658.
20	Kurnikov I. V. ; Kurnikova M. J. Phys. Chem. B 2015, 119 (32), 10275.
21	Zhao D. X. ; Liu C. ; Wang F. F. ; Yu C. Y. ; Gong L. D. ; Liu S.B. ; Yang Z. Z. J. Chem. Theory Comput. 2010, 6 (3), 795.
22	Yang Z. Z. ; Wu Y. ; Zhao D. X. J. Chem. Phys. 2004, 120 (6), 2541.
23	Wu Y. ; Yang Z. Z. J. Phys. Chem. A 2004, 108 (37), 7563.
24	Li X. ; Yang Z. Z. J. Phys. Chem. A 2005, 109 (18), 4102.
25	Yang Z. Z. ; Cui B. Q. J. Chem. Theory Comput. 2007, 3 (4), 1561.
26	Qian P. ; Yang Z. Z. Acta Phys. -Chim. Sin. 2006, 22 (5), 561.
26	钱萍; 杨忠志. 物理化学学报, 2006, 22 (5), 561.
27	Gong L. D. Sci. Sin. Chim. 2013, 43 (5), 519.
27	宫利东. 中国科学:化学, 2013, 43 (5), 519.
28	Li X. ; Yang Z. Z. J. Chem. Phys. 2005, 122 (8), 084514.
29	Guo C. ; Liu C. ; Yang Z. Z. Acta Phys. -Chim. Sin. 2010, 26 (2), 478.
29	郭慈; 刘翠; 杨忠志. 物理化学学报, 2010, 26 (2), 478.
30	Liu Y. ; Wang F. F. ; Yu C. Y. ; Liu C. ; Gong L. D. ; Yang Z. Z. Acta Phys. -Chim. Sin. 2011, 27 (2), 379.
30	刘燕; 王芳芳; 于春阳; 刘翠; 宫利东; 杨忠志. 物理化学学报, 2011, 27 (2), 379.
31	Zhang Q. ; Yang Z. Z. Chem. J. Chin. Univ. 2005, 26 (12), 2345.
31	张强; 杨忠志. 高等学校化学学报, 2005, 26 (12), 2345.
32	Guan Q. M. ; Cui B. Q. ; Zhao D. X. ; Gong L. D. ; Yang Z. Z. Chin. Sci. Bull. 2008, 53 (8), 1171.
33	Yang Z. Z. ; Wu Y. ; Zhao D. X. J. Chem. Phys. 2004, 120 (6), 2541.
34	Li P. F. ; Roberts B. P. ; Chakravorty D. K. ; Merz K. M. , Jr. J. Chem. Theory Comput. 2013, 9 (6), 2733.
35	Santosh M. S. ; Lyubartsev A. P. ; Mirzoev A. A. ; Bhat D. K. J. Phys. Chem. B 2010, 114 (49), 16632.
36	Sp?ngberg D. ; Rey R. ; Hynes J. T. ; Hermansson K. J. Phys. Chem. B 2003, 107 (18), 4470.
37	Zhang Q. ; Yang Z. Z. Chem. Phys. Lett. 2005, 403, 242.
38	Salmon P. S. ; Bellissent-Funel M. C. ; Herdman G. J. J. Phys.: Condens. Matter 1990, 2, 4297.
39	Michael H. ; Clark T. ; Eldik R. V. J. Am. Chem. Soc. 1997, 119 (33), 7843.
40	Akesson R. ; Pettersson L. G. M. ; Sandstroem M. ; Siegbahn P.E. M. ; Wahlgren U. J. Phys. Chem. 1993, 97 (15), 3765.

[1]	Chong Cao, Pei Zhang, Lidong Cao, Mingxin Liu, Yuying Song, Peng Chen, Qiliang Huang, Buxing Han. Experimental and Molecular Dynamic Simulation of Droplet Deposition on Superhydrophobic Plant Leaf Surfaces [J]. Acta Phys. -Chim. Sin., 2022, 38(12): 2207006-.
[2]	Tao-Na ZHANG,Xue-Wen XU,Liang DONG,Zhao-Yi TAN,Chun-Li LIU. Molecular Dynamics Simulations of Uranyl Species Adsorption and Diffusion Behavior on Pyrophyllite at Different Temperatures [J]. Acta Phys. -Chim. Sin., 2017, 33(10): 2013-2021.
[3]	LUO Fang, GAO Jian, CHENG Yuan-Hua, CUI Wei, JI Ming-Juan. Interaction Mechanisms of Inhibitors of Glucoamylase by Molecular Dynamics Simulations and Free Energy Calculations [J]. Acta Phys. -Chim. Sin., 2012, 28(09): 2191-2201.
[4]	XU Pei-Jun, TANG Yuan-Yuan, ZHANG Jing, ZHANG Zhi-Bo, WANG Kun, SHAO Ying, SHEN Hu-Jun, MAO Ying-Chen. Molecular Dynamics Simulation of Organic Solvents Based on the Coarse-Grained Model [J]. Acta Phys. -Chim. Sin., 2011, 27(08): 1839-1846.
[5]	LIU Yan-Yan, CHEN Pan-Ke, LUO Jian-Hui, ZHOU Ge, JIANG Bo. Molecular Simulation of Dilute Polyacrylamide Solutions [J]. Acta Phys. -Chim. Sin., 2010, 26(11): 2907-2914.
[6]	ZHOU Yong-Quan, FANG Chun-Hui, FANG Yan. Structure of Supersaturated Aqueous SodiumPentaborate Solution [J]. Acta Phys. -Chim. Sin., 2010, 26(09): 2323-2330.
[7]	CHEN Cong, LI Wei-Zhong. Molecular Dynamics Simulation of Hydrogen Bonding Characteristics in Aqueous Glycerol Solutions [J]. Acta Phys. -Chim. Sin., 2009, 25(03): 507-512.
[8]	SHEN Qiu-Chan; LIANG Wan-Chun; HU Xing-Bang; LI Hao-Ran. Molecular Dynamics Simulation for Formamide Aqueous Solution [J]. Acta Phys. -Chim. Sin., 2008, 24(07): 1169-1174.
[9]	FENG Wang-Sheng; FANG Yan; XU Ji-Xiang; FANG Chun-Hui; JIA Quan-Jie; WANG Huan-Hua; JIANG Xiao-Ming. Application of Gaussian Multi-Peak Fitting to Radial Distribution Function [J]. Acta Phys. -Chim. Sin., 2008, 24(03): 497-501.
[10]	YE Ya-Jing;ZHANG Li-Tong;CHENG Lai-Fei;XU Yong-Dong. Structure Characteristic of Amorphous BCN System by Molecular Dynamics Simulation [J]. Acta Phys. -Chim. Sin., 2006, 22(07): 878-882.
[11]	WANG Jian-Zhao;TONG Zhang-Fa;WEI Teng-You;TANG Yiping. Prediction of PVT Properties of Fluids Using FMSA EOS Based on L-J Potential Model [J]. Acta Phys. -Chim. Sin., 2006, 22(06): 661-665.
[12]	WU Xiao-ping; LIU Zhi-ping. Computer Simulation Study of the Mixtures of Room Temperature Ionic Liquid [bmim][BF₄] and Water [J]. Acta Phys. -Chim. Sin., 2005, 21(09): 1036-1041.
[13]	FANG Mei-juan; LUO Shu-na; WANG He-qing; LIU Wan-yun; ZHAO Yu-fen. The Effect of Phosphoryl Oxygen on the Intermolecular Action of Alanine and Lysozyme [J]. Acta Phys. -Chim. Sin., 2005, 21(09): 1042-1045.
[14]	Wang Li;Yi Su;Bian XiuFang. Atom Clusters in Liquid and Amorphous of Ni3Al Alloy [J]. Acta Phys. -Chim. Sin., 2002, 18(04): 297-301.
[15]	Guo Li-Ping;Han Fu-Tian;Cheng Zhi-Xu. Two Phases Separation and Its Reliability Analysis of Semicrystalline Polyethylene Terephthalate [J]. Acta Phys. -Chim. Sin., 2002, 18(04): 372-376.

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

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0

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

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0

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