Citation: LIU Yan, WANG Fang-Fang, YU Chun-Yang, LIU Cui, ng Li-Dong, YANG Zhong-Zhi. Structures and Binding Energies of Sr²⁺/Ba²⁺-Water Systems by Ab initio and ABEEM/MM Method[J]. Acta Physico-Chimica Sinica, ;2011, 27(02): 379-387. doi: 10.3866/PKU.WHXB20110233 shu

Structures and Binding Energies of Sr²⁺/Ba²⁺-Water Systems by Ab initio and ABEEM/MM Method

1.
1. School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China;
2. School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, P. R. China

Received Date: 7 October 2010
Available Online: 10 January 2011
Fund Project: 国家自然科学基金(20633050, 20703022, 21011120087) (20633050, 20703022, 21011120087)辽宁省教育厅基金(2009T057)资助项目 (2009T057)

Hydrated clusters of Sr²⁺/Ba²⁺(H₂O)_n (n=1-6) were investigated by the ab initio method and the ABEEM/MM fluctuating charge molecular force field. ABEEM/MM potential functions of cation-water interactions were constructed based on the stable structures and binding energies of the hydrated clusters were obtained. The results from ABEEM/MM are consistent with those from the ab initio method. Furthermore, Sr²⁺ and Ba²⁺ aqueous solutions were studied by ABEEM/MM molecular dynamic simulations. Results show that for the Sr²⁺ aqueous solution the first and second peaks of the SrO radial distribution function (RDF) are located at 0.257 and 0.464 nm, respectively. The coordination numbers of the water molecules for the first and second hydration shells are 9.2 and 11.4, respectively. For the Ba²⁺ aqueous solution, the first and second peaks of the BaO RDF are located at 0.269 and 0.467 nm, respectively. The coordination numbers of water molecules for the first and second hydration shells are 9.9 and 12.4, respectively. These results also show od consistency with experimental observations and other theoretical simulations. Compared with the external water molecules, the water molecules in the first hydration shell are evidently polarized by the cation and their O―H bond lengths are stretched while the HOH bond angles are found to be reduced.
- Hydrated metal cation cluster,
- Ion solvation,
- Ab initio method,
- ABEEM/MM fluctuating charge molecular force field,
- Interaction energy
1. [1]
  
  (1) Shimamura, T.; Weyand, S.; Beckstein, O.; Rutherford, N. G.; Hadden, J. M.; Sharples, D.; Sansom, M. S. P.; Iwata, S.; Henderson, P. J. F.; Cameron A. D. Science 2010, 328, 470.
2. [2]
  (2) Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157.
3. [3]
  (3) Richens, D. T. The Chemistry of Aqua Ions; John Wiley & Sons: New York, 1997.
4. [4]
  (4) Vinogradov, E. V.; Smirnov, P. R.; Trostin, V. N. Russ. Chem. Bull. 2003, 52, 1.
5. [5]
  (5) Liang, X. Y.; Campopiano, D. J.; Sadler, P. J. Chem. Soc. Rev. 2007, 36, 968.
6. [6]
  (6) Marcus, Y. Chem. Rev. 2009, 109, 1346.
7. [7]
  (7) Kankia, B. I.; Marky, L. A. J. Am. Chem. Soc. 2001, 123, 10799.
8. [8]
  (8) Dunbar, R. C.; Steill, J. D.; Polfer, N. C.; Oomens, J. J. Phys. Chem. B 2009, 113, 10552.
9. [9]
  (9) Shao, H. B.; Wang, X. Y.; Wang, J. M.; Wang, J. B.; Zhang, J. Q.; Cao, C. N. Acta Phys. -Chim. Sin. 2006, 22, 312.
10. [10]
  [邵海波, 王晓艳, 王建明, 王俊波, 张鉴清, 曹楚南. 物理化学学报, 2006, 22, 312.]
11. [11]
  (10) Rode, B. M.; Hofer, T. S. Pure Appl. Chem, 2006, 78, 525.
12. [12]
  (11) Masia, M. J. Chem. Phys. 2008, 128, 184107.
13. [13]
  (12) Jorgenson, W. L. J. Chem. Theory Comput. 2007, 3, 1877.
14. [14]
  (13) Wang, Z. X.; Zhang, W.; Wu, C.; Lei, H.; Cieplak, P.; Duan, Y. J. Comput. Chem. 2006, 27, 781.
15. [15]
  (14) Lamureux, G.; Roux, B. J. Chem. Phys. 2003, 119, 3025.
16. [16]
  (15) Xie, W.; Pu, J.; MacKerell, A. D., Jr.; Gao, J. L. J. Chem. Theory Comput. 2007, 3, 1878.
17. [17]
  (16) Jorgenson, W. L.; Jensen, K. P.; Alexandrova, A. N. J. Chem. Theory Comput. 2007, 3, 1987.
18. [18]
  (17) Schnieders, M. J.; Ponder, J. W. J. Chem. Theory Comput. 2007, 3, 2083.
19. [19]
  (18) Holt, A.; Karlström, G. J. Comput. Chem. 2008, 29, 1084.
20. [20]
  (19) Holt, A.; Karlström, G. J. Comput. Chem. 2008, 29, 2033.
21. [21]
  (20) Anisimov, V. M.; Vorobyov, I. V.; Roux, B.; MacKerell, A. D., Jr. J. Chem. Theory Comput. 2007, 3, 1927.
22. [22]
  (21) Banks, J. L.; Kaminski, G. A.; Zhou, R.; Mainz, D. T.; Berne, B. J.; Friesner, R. A. J. Chem. Phys. 1999, 110, 741.
23. [23]
  (22) Chelli, R.; Procacci, P. J. Chem. Phys. 2002, 117, 9175.
24. [24]
  (23) Patel, S.; Brooks, C. L., III. J. Comput. Chem. 2004, 25, 1.
25. [25]
  (24) Yang, Z. Z.; Wu, Y.; Zhao, D. X. J. Chem. Phys. 2004, 120, 2541.
26. [26]
  (25) Mortier, W. J.; Ghosh, S. K.; Shankar, S. J. Am. Chem. Soc. 1986, 108, 4315.
27. [27]
  (26) York, D. M.; Yang, W. T. J. Chem. Phys. 1996, 104, 159.
28. [28]
  (27) Lopes, P. E. M.; MacKerell, A. D., Jr.; Roux, B. Theor. Chem. Acc. 2009, 124, 11.
29. [29]
  (28) Grossfield, A.; Ren, P. Y.; Ponder, J. W. J. Am. Chem. Soc. 2003, 125, 15671.
30. [30]
  (29) Lamoureux, G.; Roux, B. J. Phys. Chem. B 2006, 110, 3308.
31. [31]
  (30) Warren, G. L.; Patel, S. J. Phys. Chem. B 2008, 112, 11679.
32. [32]
  (31) Masia, M.; Probst, M. J. Chem. Phys. 2005, 123, 164505.
33. [33]
  (32) Piquemal, J. P.; Perera, L.; Cisneros, G. A.; Ren, P. Y.; Pedersen, L. G.; Darden, T. A. J. Chem. Phys. 2006, 125, 054511.
34. [34]
  (33) Jungwirth, P.; Tobias, T. J. Chem. Rev. 2006, 106, 159.
35. [35]
  (34) D′Angleo, P.; Pavel, N. V.; Roccatano, D. Phys. Rev. B 1996, 54, 12129.
36. [36]
  (35) Persson, I.; Sandstr?m, M.; Yokoyama, H.; Chaudhry, M. Z. Naturforsch. A 1995, 50, 21.
37. [37]
  (36) Hofer, T. S.; Rode, B. M.; Randolf, B. R. Chem. Phys. 2005, 312, 81.
38. [38]
  (37) Han, Y. K.; Jeong, Y. K. J. Phys. Chem. 1996, 100, 18004.
39. [39]
  (38) Peschke, M.; Blades, A. T.; Kebarle, P. J. Phys. Chem. A 1998, 102, 9978.
40. [40]
  (39) Rodriguez-Cruz, S. E.; Jockusch, R. A.; Williams, E. R. J. Am. Chem. Soc. 1999, 121, 8898.
41. [41]
  (40) Harris, D. J.; Brodholt, J. P.; Sherman, D. M. J. Phys. Chem. B 2003, 107, 9056.
42. [42]
  (41) Yang, Z. Z.; Wang, C. S. J. Phys. Chem. A 1997, 101, 6315.
43. [43]
  (42) Wang, C. S.; Yang, Z. Z. J. Chem. Phys. 1999, 110, 6189.
44. [44]
  (43) Wu, Y.; Yang, Z. Z. J. Phys. Chem. A 2004, 108, 7563.
45. [45]
  (44) Yang, Z. Z.; Ye, Y. J.; Tang, A. Q. Quantum Chemistry of Macromolecular Systems, 2nd ed.; Jilin University Press: Changchun, 2005; pp 215-294.
46. [46]
  [杨忠志, 叶元杰, 唐敖庆. 大分子体系的量子化学(第二版). 长春: 吉林大学出版社, 2005: 215-294.]
47. [47]
  (45) Yang, Z. Z.; Li, X. J. Phys. Chem. A 2005, 109, 3517.
48. [48]
  (46) Li, X.; Yang, Z. Z. J. Phys. Chem. A 2005, 109, 4102.
49. [49]
  (47) Li, X.; Yang, Z. Z. J. Chem. Phys. 2005, 122, 084514.
50. [50]
  (48) Yang, Z. Z.; Li, X. J. Chem. Phys. 2005, 123, 094507.
51. [51]
  (49) Yang, Z. Z.; Zhang, Q. J. Comput. Chem. 2006, 27, 1.
52. [52]
  (50) Li, X.; ng, L. D.; Yang, Z. Z. Sci. China Ser. B-Chem. 2008, 51, 1221.
53. [53]
  (51) Cui, B. Q.; ng, L. D.; Zhao, D. X. Acta Phys. -Chim. Sin. 2008, 24, 1035.
54. [54]
  [崔宝秋, 宫利东, 赵东霞. 物理化学学报, 2008, 24, 1035.]
55. [55]
  (52) Wang, F. F.; Zhao, D. X.; ng, L. D. Theor. Chem. Acc. 2009, 124, 139.
56. [56]
  (53) Zhao, D. X.; Liu, C.; Wang, F. F.; Yu, C. Y.; ng, L. D.; Liu, S. B.; Yang, Z. Z. J. Chem. Theory Comput. 2010, 6, 795.
57. [57]
  (54) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 03, Revision D.01; Gaussian Inc.: Wallingford, CT, 2004.
58. [58]
  (55) Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Phys. Chem. 1984, 81, 3684.
59. [59]
  (56) Hockney, R. W. Method Comput. Phys. 1970, 9, 136.
60. [60]
  (57) CRC Handbook of Chemistry and Physics, 84th ed.; Lide, D. R. Ed. CRC Press: Boca Raton, 2003-2004.
1. [1]
  Jiaxun Wu , Mingde Li , Li Dang . The R eaction of Metal Selenium Complexes with Olefins as a Tutorial Case Study for Analyzing Molecular Orbital Interaction Modes. University Chemistry, 2025, 40(3): 108-115. doi: 10.12461/PKU.DXHX202405098
2. [2]
  Yu'ang Liu , Yuechao Wu , Junyu Huang , Tao Wang , Xiaohong Liu , Tianying Yan . Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method. University Chemistry, 2025, 40(3): 215-222. doi: 10.12461/PKU.DXHX202407112
3. [3]
  Hailian Tang , Siyuan Chen , Qiaoyun Liu , Guoyi Bai , Botao Qiao , Fei Liu . Stabilized Rh/hydroxyapatite Catalyst for Furfuryl Alcohol Hydrogenation: Application of Oxidative Strong Metal-Support Interactions in Reducing Conditions. Acta Physico-Chimica Sinica, 2025, 41(4): 100036-. doi: 10.3866/PKU.WHXB202408004
4. [4]
  Huiying Xu , Minghui Liang , Zhi Zhou , Hui Gao , Wei Yi . Application of Quantum Chemistry Computation and Visual Analysis in Teaching of Weak Interactions. University Chemistry, 2025, 40(3): 199-205. doi: 10.12461/PKU.DXHX202407011
5. [5]
  Shanghua Li , Malin Li , Xiwen Chi , Xin Yin , Zhaodi Luo , Jihong Yu . 基于高离子迁移动力学的取向ZnQ分子筛保护层实现高稳定水系锌金属负极的构筑. Acta Physico-Chimica Sinica, 2025, 41(1): 2309003-. doi: 10.3866/PKU.WHXB202309003
6. [6]
  Lina Guo , Ruizhe Li , Chuang Sun , Xiaoli Luo , Yiqiu Shi , Hong Yuan , Shuxin Ouyang , Tierui Zhang . 层状双金属氢氧化物的层间阴离子对衍生的Ni-Al₂O₃催化剂光热催化CO₂甲烷化反应的影响. Acta Physico-Chimica Sinica, 2025, 41(1): 2309002-. doi: 10.3866/PKU.WHXB202309002
7. [7]
  Ping Ye , Lingshuang Qin , Mengyao He , Fangfang Wu , Zengye Chen , Mingxing Liang , Libo Deng . 荷叶衍生多孔碳的零电荷电位调节实现废水中电化学捕集镉离子. Acta Physico-Chimica Sinica, 2025, 41(3): 2311032-. doi: 10.3866/PKU.WHXB202311032
8. [8]
  Lubing Qin , Fang Sun , Meiyin Li , Hao Fan , Likai Wang , Qing Tang , Chundong Wang , Zhenghua Tang . 原子精确的(AgPd)₂₇团簇用于硝酸盐电还原制氨：一种配体诱导策略来调控金属核. Acta Physico-Chimica Sinica, 2025, 41(1): 2403008-. doi: 10.3866/PKU.WHXB202403008
9. [9]
  Peiran ZHAO , Yuqian LIU , Cheng HE , Chunying DUAN . A functionalized Eu³⁺ metal-organic framework for selective fluorescent detection of pyrene. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 713-724. doi: 10.11862/CJIC.20230355
10. [10]
  Xingyuan Lu , Yutao Yao , Junjing Gu , Peifeng Su . Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters. University Chemistry, 2025, 40(3): 100-107. doi: 10.12461/PKU.DXHX202405074
11. [11]
  Yuyao Wang , Zhitao Cao , Zeyu Du , Xinxin Cao , Shuquan Liang . Research Progress of Iron-based Polyanionic Cathode Materials for Sodium-Ion Batteries. Acta Physico-Chimica Sinica, 2025, 41(4): 100035-. doi: 10.3866/PKU.WHXB202406014
12. [12]
  Huan LI , Shengyan WANG , Long Zhang , Yue CAO , Xiaohan YANG , Ziliang WANG , Wenjuan ZHU , Wenlei ZHU , Yang ZHOU . Growth mechanisms and application potentials of magic-size clusters of groups Ⅱ-Ⅵ semiconductors. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1425-1441. doi: 10.11862/CJIC.20240088
13. [13]
  Jinghua Wang , Yanxin Yu , Yanbiao Ren , Yesheng Wang . Integration of Science and Education: Investigation of Tributyl Citrate Synthesis under the Promotion of Hydrate Molten Salts for Research and Innovation Training. University Chemistry, 2024, 39(11): 232-240. doi: 10.3866/PKU.DXHX202402057
14. [14]
  Wenjun Zheng . Application in Inorganic Synthesis of Ionic Liquids. University Chemistry, 2024, 39(8): 163-168. doi: 10.3866/PKU.DXHX202401020
15. [15]
  Guoze Yan , Bin Zuo , Shaoqing Liu , Tao Wang , Ruoyu Wang , Jinyang Bao , Zhongzhou Zhao , Feifei Chu , Zhengtong Li , Yusuke Yamauchi , Saad Melhi , Xingtao Xu . Opportunities and Challenges of Capacitive Deionization for Uranium Extraction from Seawater. Acta Physico-Chimica Sinica, 2025, 41(4): 100032-. doi: 10.3866/PKU.WHXB202404006
16. [16]
  Qiuyang LUO , Xiaoning TANG , Shu XIA , Junnan LIU , Xingfu YANG , Jie LEI . Application of a densely hydrophobic copper metal layer in-situ prepared with organic solvents for protecting zinc anodes. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1243-1253. doi: 10.11862/CJIC.20240110
17. [17]
  Wenxiu Yang , Jinfeng Zhang , Quanlong Xu , Yun Yang , Lijie Zhang . Bimetallic AuCu Alloy Decorated Covalent Organic Frameworks for Efficient Photocatalytic Hydrogen Production. Acta Physico-Chimica Sinica, 2024, 40(10): 2312014-. doi: 10.3866/PKU.WHXB202312014
18. [18]
  Yingran Liang , Fei Wang , Jiabao Sun , Hongtao Zheng , Zhenli Zhu . Construction and Application of a New Experimental Device for Determination of Alkaline Metal Elements by Plasma Atomic Emission Spectrometry Based on Solution Cathode Glow Discharge: An Alternative Approach for Fundamental Teaching Experiments in Emission Spectroscopy. University Chemistry, 2024, 39(5): 380-387. doi: 10.3866/PKU.DXHX202312024
19. [19]
  Yanglin Jiang , Mingqing Chen , Min Liang , Yige Yao , Yan Zhang , Peng Wang , Jianping Zhang . Experimental and Theoretical Investigations of Solvent Polarity Effect on ESIPT Mechanism in 4′-N,N-diethylamino-3-hydroxybenzoflavone. Acta Physico-Chimica Sinica, 2025, 41(2): 100012-. doi: 10.3866/PKU.WHXB202309027
20. [20]
  Hong LI , Xiaoying DING , Cihang LIU , Jinghan ZHANG , Yanying RAO . Detection of iron and copper ions based on gold nanorod etching colorimetry. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 953-962. doi: 10.11862/CJIC.20230370

Get Citation

PDF

XML

Metrics

PDF Downloads(1218)
Abstract views(2586)
HTML views(47)

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

Structures and Binding Energies of Sr2+/Ba2+-Water Systems by Ab initio and ABEEM/MM Method

Metrics

通讯作者: 陈斌, bchen63@163.com

Structures and Binding Energies of Sr²⁺/Ba²⁺-Water Systems by Ab initio and ABEEM/MM Method