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
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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

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通讯作者: 陈斌, bchen63@163.com

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