Citation: ZENG Yong-Ping, SHI Rong, YANG Zheng-Hua. Ab Initio Molecular Dynamics Simulations of Structural Properties of Be²⁺ in Water, Methanol and Ethanol[J]. Acta Physico-Chimica Sinica, ;2013, 29(10): 2180-2186. doi: 10.3866/PKU.WHXB201307152 shu

Ab Initio Molecular Dynamics Simulations of Structural Properties of Be²⁺ in Water, Methanol and Ethanol

1.
College of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou 225002, Jiangsu Province, P. R. China

Received Date: 22 May 2013
Available Online: 15 July 2013
Fund Project: 国家自然科学基金(20806064) (20806064)江苏省自然科学基金(BK20131227)资助项目 (BK20131227)

Car-Parrinello molecular dynamics simulations are performed on Be²⁺ ion in water, methanol, and ethanol to study their structural properties and then compared with experimental and theoretical data. Excellent agreement is obtained with existing experimental data for the structure of the first solvation shell around the Be²⁺ ion. Radial distribution functions, coordination number, and angular distributions are used to examine the solvation structure in the first solvation shell of Be²⁺. Be²⁺ has a very well-defined first solvation shell of four solvent molecules with a tetrahedral symmetry. The solvation shells of Be²⁺ in water, methanol and ethanol have well-defined, long-lived tetrahedral structures. Exchange of solvent molecules between the first and second solvation shells is not observed. Spatial distribution function (SDF) results show that the maximum of the Be²⁺ distribution lies along the same direction as that of acceptor of hydrogen-bonded solvent molecules.
- Be²⁺,
- Water,
- Methanol,
- Ethanol,
- CPMD,
- Microstructure
1. [1]
  
  (1) Rempe, S. B.; Pratt, L. R.; Hummer, G.; Kress, J. D.; Martin, R.L.; Redondo, A. J. Am. Chem. Soc. 2000, 122, 966.
2. [2]
  (2) Liu, Y.; Wang, F. F.; Yu, C. Y.; Liu, C.; ng, L. D.; Yang, Z. Z.Acta Phys. -Chim. Sin. 2011, 27, 379. [刘燕,王芳芳,于春阳,刘翠,宫利东, 杨忠志.物理化学学报, 2011, 27,379.] doi: 10.3866/PKU.WHXB20110233
3. [3]
  (3) Rudolph, W. W.; Fischer, D.; Irmer, G.; Pye, C. C. Dalton Transactions 2009, 33, 6513.
4. [4]
  (4) Lyubartsev, A. P.; Laasonen, K.; Laaksonen, A. J. Chem. Phys.2001, 114, 3120. doi: 10.1063/1.1342815
5. [5]
  (5) Ayala, R.; Martinez, J. M.; Pappalardo, R. R.; Muňoz-Paez, A.;Marcos, E. S. J. Phys. Chem. B 2008, 112, 5416. doi: 10.1021/jp076032r
6. [6]
  (6) Jiao, D.; King, C.; Grossfield, A.; Darden, T. A.; Ren, P. J. Phys. Chem. B 2006, 110, 18553. doi: 10.1021/jp062230r
7. [7]
  (7) Spangberg, D.; Hermansson, K. Chem. Phys. 2004, 300, 165.
8. [8]
  (8) Ansell, S.; Barnes, A. C.; Mason, P. E.; Neilson, G. W.; Ramos,B. S. Biophysical Chemistry 2006, 124, 171. doi: 10.1016/j.bpc.2006.04.018
9. [9]
  (9) Megyes, T.; Radnai, T.; Grósz, T.; Pálinkás, G. Journal of Molecular Liquids 2002, 101, 3. doi: 10.1016/S0167-7322(02)00098-3
10. [10]
  (10) Faralli, C.; Pagliai, M.; Cardini, G.; Schettino, V. J. Phys. Chem. B 2006, 110, 14923.
11. [11]
  (11) Roux, B. Curr. Opin. Struct. Biol. 2002, 12, 182. doi: 10.1016/S0959-440X(02)00307-X
12. [12]
  (12) Herdman, G. J.; Salmon, P. S. J. Am. Chem. Soc. 1991, 113,2930. doi: 10.1021/ja00008a022
13. [13]
  (13) Guillot, B.; Marteau, P.; Obriot, J. J. Chem. Phys. 1990, 93,6148. doi: 10.1063/1.458986
14. [14]
  (14) Cory, C.; Pye, W. W.; Rudolph, J. Phys. Chem. 1998, 102,9933. doi: 10.1021/jp982709m
15. [15]
  (15) Yu, X. C.; Lin, K.; Hu, N. Y.; Zhou, X. G.; Liu, S. L. Acta Phys. -Chim. Sin. 2010, 26, 2473. [余小春,林珂,胡乃银,周晓国, 刘世林.物理化学学报, 2010, 26, 2473.] doi: 10.3866/PKU.WHXB20100922
16. [16]
  (16) Omta, A. W.; Kropman, M. F.; Woutersen, S. Bakker, H. J.Science 2003, 301, 347. doi: 10.1126/science.1084801
17. [17]
  (17) Rode, B.; Hofer, T.; Randolf, B.; Schwenk, C.; Xenides, D.;Vchirawongkwin, V. Theor. Chem. Acc. 2006, 115, 77. doi: 10.1007/s00214-005-0049-1
18. [18]
  (18) Yu, H. B.;Whitfield, T. W.; Harder, E.; Lamoureux, G.;Vorobyov, I.; Anisimov, V. M.; MacKerell, A. D.; Roux, B.J. Chem. Theory Comput. 2010, 6, 774. doi: 10.1021/ct900576a
19. [19]
  (19) Chowdhuri, S.; Chandra, A. J. Chem. Phys. 2006, 124,084507. doi: 10.1063/1.2172598
20. [20]
  (20) edecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54,1703. doi: 10.1103/PhysRevB.54.1703
21. [21]
  (21) Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993. doi: 10.1103/PhysRevB.43.1993
22. [22]
  (22) Kleinman, L.; Bylander, D. M. Phys. Rev. Lett. 1982, 48,1425. doi: 10.1103/PhysRevLett.48.1425
23. [23]
  (23) Vuilleumier, R.; Sprik, M. J. Chem. Phys. 2001, 115, 3454. doi: 10.1063/1.1388901
24. [24]
  (24) Pagliai, M.; Cardini, G.; Righini, R.; Schettino, V. J. Chem. Phys. 2003, 119, 6655. doi: 10.1063/1.1605093
25. [25]
  (25) Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225. doi: 10.1021/ja9621760
26. [26]
  (26) Kaminski, G.; Friesner, R. A.; Tirado-Rives, J.; Jorgensen, W. L.J. Phys. Chem. B 2001, 105, 6474. doi: 10.1021/jp003919d
27. [27]
  (27) Zeng, Y. P.; Zhu, X. M.; Yang, Z. H. Acta Phys. -Chim. Sin.2011, 27, 2779. [曾勇平, 朱小敏, 杨正华.物理化学学报,2011, 27, 2779.] doi: 10.3866/PKU.WHXB20112779
28. [28]
  (28) Yamaguchi, T.; Ohtaki, H.; Spohr, E.; Palinkas, G.; Heinzinger,K.; Probst, M. M. Zeitschrift Fur Naturforschung Section A-A Journal of Physical Sciences 1986, 41, 1175.
29. [29]
  (29) Divjakovic, V.; Endenharter, A.; Nowacki, W.; Ribar, B. Z. Kristallogr. 1976, 144, 314. doi: 10.1524/zkri.1976.144.1-6.314
30. [30]
  (30) Akitt, J. W.; Duncan, R. H. J. Chem. Soc. Faraday Trans. 1980,76, 2212. doi: 10.1039/f19807602212
31. [31]
  (31) Gnanakaran, S.; Scott, B.; McCleskey, T. M.; Garcia, A. E.J. Phys. Chem. B 2008, 112, 2958. doi: 10.1021/jp076001w
32. [32]
  (32) Marx, D.; Sprik, M.; Parrinello, M. Chem. Phys. Lett. 1997,273, 360. doi: 10.1016/S0009-2614(97)00618-0
33. [33]
  (33) Yang, Z.; Li, X. J. Chem. Phys. 2005, 123, 094507. doi: 10.1063/1.2000245
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Ab Initio Molecular Dynamics Simulations of Structural Properties of Be2+ in Water, Methanol and Ethanol

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通讯作者: 陈斌, bchen63@163.com

Ab Initio Molecular Dynamics Simulations of Structural Properties of Be²⁺ in Water, Methanol and Ethanol