A Molecular Dynamic Simulation Investigation of RDFs of Water

doi:10.3696/j.issn.1672-6952.2014.03.003

Journal of Liaoning Petrochemical University ›› 2014, Vol. 34 ›› Issue (3): 8-13.DOI: 10.3696/j.issn.1672-6952.2014.03.003

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A Molecular Dynamic Simulation Investigation of RDFs of Water

Wu Fangdi1, Zheng Huidong2, Liu Junshao1, Zheng Ximing1

(1.Wuyi University, Key Laboratory for Green Chemical Engineering Technology of Fujian Higher Education,  Wuyishan Fujian 354300， China|2.College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou Fujian 350108，China)

Received:2014-02-19 Revised:2014-03-28 Published:2014-06-25 Online:2017-07-14

水径向分布的分子动力学模拟研究

吴方棣¹,郑辉东²,刘俊劭¹,郑细鸣¹

( 1. 武夷学院, 福建省高校绿色化工技术重点实验室, 福建武夷山3 5 4 3 0 0; 2. 福州大学化学化工学院, 福建福州3 5 0 1 0 8)

作者简介:吴方棣( 1 9 8 5 - ) , 男, 硕士, 助教, 从事传质与分离等方面的研究; E - m a i l : f a n g d i 4 6 6 6@s i n a. c o m。
基金资助:
福建省自然科学基金项目( 2 0 1 3 J 0 5 0 2 6) ; 武夷学院青年基金项目( x q 2 0 1 1 0 1) 。

Abstract

Abstract: Radial distribution function (RDF) of water in different conditions was studied by MD simulation with SPC/E water model. The results of RDFs between water oxygens and oxygens ( gOO( r) ) ) indicate that the nearest distance of water molecule is 0.25 nm. The first and second peaks of ( gOO( r) ) are in 0.28 nm and 0.45 nm which are the positions of first and second "water hull" respectively. The results of RDFs between water oxygens and hydrogens( gOO( r) ) indicated that the main distances of hydrogen bonds of water molecules are 0.18 nm. RDFs between water hydrogens and hydrogens( gOO( r) ) depended on the changes of hydrogen bonds of water molecules and( gOO( r) ) .

Key words: MD simulation, Water, Radial distribution function, Coordination number, Computer technology

摘要： 采用S P C / E水模型, 用分子动力学模拟方法, 研究了不同条件下水分子间氧-氧( gOO( r) ) 、氧-氢
( gOH( r) ) 以及氢 - 氢( gHH( r) ) 原子的径向分布函数。gOO( r) 的计算结果表明, 水在各种状态下分子间的最近距离均
为0 . 2 5n m; gOO( r) 分别在r为0. 2 8、 0. 4 5n m时出现第一、第二个峰值, 这分别是第一、第二水壳的位置。gOH( r) 的
计算结果表明, 水中氢键的相互作用距离主要聚集在0. 1 8n m 左右。gHH( r) 的分布主要取决于水中的氢键分布和
gOO( r) 的变化。

关键词: 分子动力学模拟 , 水 , , 径向分布函数 , 配位数 , 计算机技术

Wu Fangdi, Zheng Huidong, Liu Junshao, Zheng Ximing. A Molecular Dynamic Simulation Investigation of RDFs of Water[J]. Journal of Liaoning Petrochemical University, 2014, 34(3): 8-13.

吴方棣,郑辉东,刘俊劭,郑细鸣. 水径向分布的分子动力学模拟研究[J]. 辽宁石油化工大学学报, 2014, 34(3): 8-13.

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A Molecular Dynamic Simulation Investigation of RDFs of Water

水径向分布的分子动力学模拟研究

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