Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (10): 2180-2186.doi: 10.3866/PKU.WHXB201307152


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

ZENG Yong-Ping, SHI Rong, YANG Zheng-Hua   

  1. College of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou 225002, Jiangsu Province, P. R. China
  • Received:2013-05-22 Revised:2013-07-15 Published:2013-09-26
  • Contact: ZENG Yong-Ping
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20806064) and Natural Science Foundation of Jiangsu Province, China (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.

Key words: Be2+, Water, Methanol, Ethanol, CPMD, Microstructure