科研之友
微信
新浪微博
Facebook
分享链接
摘要
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 SDF) results show that the maximum of the Be2+ distribution lies along the same direction as that of acceptor of hydrogen-bonded solvent molecules.
- 出版日期2013-10
- 单位扬州大学
