Be<sup>2+</sup>在水、甲醇和乙醇中结构性质的从头算分子动力学模拟

引用本文: 曾勇平, 时荣, 杨正华. Be²⁺在水、甲醇和乙醇中结构性质的从头算分子动力学模拟[J]. 物理化学学报, 2013, 29(10): 2180-2186. doi: 10.3866/PKU.WHXB201307152 shu

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

Be²⁺在水、甲醇和乙醇中结构性质的从头算分子动力学模拟

基金项目:
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)

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

English

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: 26 September 2013
Fund Project:
国家自然科学基金(20806064)

江苏省自然科学基金(BK20131227)资助项目

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

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

Be²⁺在水、甲醇和乙醇中结构性质的从头算分子动力学模拟

English

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

中国化学会秘书处

Be2+在水、甲醇和乙醇中结构性质的从头算分子动力学模拟

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

Be²⁺在水、甲醇和乙醇中结构性质的从头算分子动力学模拟

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

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs