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
1. [1]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
2. [2]
  Tong Zhou , Liyi Xie , Chuyu Liu , Xiyan Zheng , Bao Li . Between Sobriety and Intoxication: The Fascinating Journey of Sauce-Flavored Latte. University Chemistry, 2024, 39(9): 55-58. doi: 10.12461/PKU.DXHX202312048
3. [3]
  Siwei Lv , Tantian Tan , Xinyue Li , Siyan Zhang , Mingyuan Zhang , Minghao Li , Hangshuo Guo , Zhaorong Li , Liangjie Dong , Fengshuo Zhang , Junlong Zhao . Competition of the “King of Transboundary Medicine”. University Chemistry, 2024, 39(9): 102-108. doi: 10.12461/PKU.DXHX202403034
4. [4]
  Yanhui Zhong , Ran Wang , Zian Lin . Analysis of Halogenated Quinone Compounds in Environmental Water by Dispersive Solid-Phase Extraction with Liquid Chromatography-Triple Quadrupole Mass Spectrometry. University Chemistry, 2024, 39(11): 296-303. doi: 10.12461/PKU.DXHX202402017
5. [5]
  Kai CHEN , Fengshun WU , Shun XIAO , Jinbao ZHANG , Lihua ZHU . PtRu/nitrogen-doped carbon for electrocatalytic methanol oxidation and hydrogen evolution by water electrolysis. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1357-1367. doi: 10.11862/CJIC.20230350
6. [6]
  Qingqing SHEN , Xiangbowen DU , Kaicheng QIAN , Zhikang JIN , Zheng FANG , Tong WEI , Renhong LI . Self-supporting Cu/α-FeOOH/foam nickel composite catalyst for efficient hydrogen production by coupling methanol oxidation and water electrolysis. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1953-1964. doi: 10.11862/CJIC.20240028
7. [7]
  Qiaoqiao BAI , Anqi ZHOU , Xiaowei LI , Tang LIU , Song LIU . Construction of pressure-temperature dual-functional flexible sensors and applications in biomedicine. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2259-2274. doi: 10.11862/CJIC.20240128
8. [8]
  Pei Li , Yuenan Zheng , Zhankai Liu , An-Hui Lu . Boron-Containing MFI Zeolite: Microstructure Control and Its Performance of Propane Oxidative Dehydrogenation. Acta Physico-Chimica Sinica, 2025, 41(4): 100034-. doi: 10.3866/PKU.WHXB202406012
9. [9]
  Yuena Yang , Xufang Hu , Yushan Liu , Yaya Kuang , Jian Ling , Qiue Cao , Chuanhua Zhou . The Realm of Smart Hydrogels. University Chemistry, 2024, 39(5): 172-183. doi: 10.3866/PKU.DXHX202310125
10. [10]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
11. [11]
  Chuanming GUO , Kaiyang ZHANG , Yun WU , Rui YAO , Qiang ZHAO , Jinping LI , Guang LIU . Performance of MnO₂-0.39IrO_x composite oxides for water oxidation reaction in acidic media. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1135-1142. doi: 10.11862/CJIC.20230459
12. [12]
  Kun Rong , Cuilian Wen , Jiansen Wen , Xiong Li , Qiugang Liao , Siqing Yan , Chao Xu , Xiaoliang Zhang , Baisheng Sa , Zhimei Sun . 层状MoS₂/Ti₃C₂T_x异质结光热转换材料用于太阳能驱动水蒸发. Acta Physico-Chimica Sinica, 2025, 41(6): 100053-. doi: 10.1016/j.actphy.2025.100053
13. [13]
  Yiping HUANG , Liqin TANG , Yufan JI , Cheng CHEN , Shuangtao LI , Jingjing HUANG , Xuechao GAO , Xuehong GU . Hollow fiber NaA zeolite membrane for deep dehydration of ethanol solvent by vapor permeation. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 225-234. doi: 10.11862/CJIC.20240224
14. [14]
  Yongmei Liu , Lisen Sun , Zhen Huang , Tao Tu . Curriculum-Based Ideological and Political Design for the Experiment of Methanol Oxidation to Formaldehyde Catalyzed by Electrolytic Silver. University Chemistry, 2024, 39(2): 67-71. doi: 10.3866/PKU.DXHX202308020
15. [15]
  Ling Liu , Haibin Wang , Genrong Qiang . Curriculum Ideological and Political Design for the Comprehensive Preparation Experiment of Ethyl Benzoate Synthesized from Benzyl Alcohol. University Chemistry, 2024, 39(2): 94-98. doi: 10.3866/PKU.DXHX202304080
16. [16]
  Wanmin Cheng , Juan Du , Peiwen Liu , Yiyun Jiang , Hong Jiang . Photoinitiated Grignard Reagent Synthesis and Experimental Improvement in Triphenylmethanol Preparation. University Chemistry, 2024, 39(5): 238-242. doi: 10.3866/PKU.DXHX202311066
17. [17]
  Yuchen Zhou , Huanmin Liu , Hongxing Li , Xinyu Song , Yonghua Tang , Peng Zhou . 设计热力学稳定的贵金属单原子光催化剂用于乙醇的高效非氧化转化形成高纯氢和增值产物乙醛. Acta Physico-Chimica Sinica, 2025, 41(6): 100067-. doi: 10.1016/j.actphy.2025.100067
18. [18]
  Xingyang LI , Tianju LIU , Yang GAO , Dandan ZHANG , Yong ZHOU , Meng PAN . A superior methanol-to-propylene catalyst: Construction via synergistic regulation of pore structure and acidic property of high-silica ZSM-5 zeolite. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1279-1289. doi: 10.11862/CJIC.20240026
19. [19]
  Xue Liu , Lipeng Wang , Luling Li , Kai Wang , Wenju Liu , Biao Hu , Daofan Cao , Fenghao Jiang , Junguo Li , Ke Liu . Cu基和Pt基甲醇水蒸气重整制氢催化剂研究进展. Acta Physico-Chimica Sinica, 2025, 41(5): 100049-. doi: 10.1016/j.actphy.2025.100049
20. [20]
  Tengjiao Wang , Tian Cheng , Rongjun Liu , Zeyi Wang , Yuxuan Qiao , An Wang , Peng Li . Conductive Hydrogel-based Flexible Electronic System: Innovative Experimental Design in Flexible Electronics. University Chemistry, 2024, 39(4): 286-295. doi: 10.3866/PKU.DXHX202309094

Get Citation

PDF

XML

Metrics

PDF Downloads(642)
Abstract views(935)
HTML views(2)

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

Metrics

通讯作者: 陈斌, bchen63@163.com

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