物理化学学报 >> 2013, Vol. 29 >> Issue (10): 2180-2186.doi: 10.3866/PKU.WHXB201307152

理论与计算化学 上一篇    下一篇

Be2+在水、甲醇和乙醇中结构性质的从头算分子动力学模拟

曾勇平, 时荣, 杨正华   

  1. 扬州大学化学化工学院, 江苏 扬州 225002
  • 收稿日期:2013-05-22 修回日期:2013-07-15 发布日期:2013-09-26
  • 通讯作者: 曾勇平 E-mail:ypzeng@yzu.edu.cn
  • 基金资助:

    国家自然科学基金(20806064)和江苏省自然科学基金(BK20131227)资助项目

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 E-mail:ypzeng@yzu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20806064) and Natural Science Foundation of Jiangsu Province, China (BK20131227).

摘要:

采用Car-Parrinello分子动力学(CPMD)方法分别研究了Be2+在水、甲醇和乙醇中的溶剂结构性质, 并对Be2+的第一溶剂壳结构的实验及理论结果进行了比较. 所得第一溶剂壳结构与已报道的实验和理论结果较为一致. 对径向分布函数、配位数以及角度分布等进行了详细的分析. 结果表明: 在水、甲醇和乙醇中, Be2+第一溶剂壳为稳定理想的四面体结构. 在本文的模拟时间尺度内,没有观察到第一溶剂壳中的分子与第二溶剂壳中的分子进行交换, 进一步证明Be2+第一溶剂壳为稳定的四配位结构. 根据计算得到的空间分布函数, Be2+在溶剂分子的等高面上主要集中分布在溶剂分子接受氢键的方向. 根据氧原子在Be2+周围的分布, 壳层分子主要集中分布在Be2+周围的四个区域, 进一步证实溶剂壳为四面体对称.

关键词: Be2+, 水, 甲醇, 乙醇, CPMD, 微结构

Abstract:

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

MSC2000: 

  • O641