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

Previous Articles Next Articles

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.

[1]	Xue CHEN, Chunli ZHAO, Feng LIU, Zhongshuo LIU, Haoran TANG, Ziyuan LIU. CFD Simulation Study of Water Sleeve Tray for Erosion [J]. Journal of Liaoning Petrochemical University, 2025, 45(4): 47-53.
[2]	Wei ZOU, Shuang LI, Huiqiang MA. Advancements in Fault Detection and Intelligent Diagnostics for Wastewater Treatment Processes [J]. Journal of Liaoning Petrochemical University, 2025, 45(3): 1-10.
[3]	Yani TANG, Ruiming YANG, Jingwen LI, Chao FEI, Bo WANG. Adsorption of Tetracycline in Water by Cu⁃Al Layered Bimetallic Biochar [J]. Journal of Liaoning Petrochemical University, 2025, 45(1): 19-26.
[4]	Yejun GENG, Jue WANG, Yue YU, Li SONG, Donghai YANG, Qisen JING. Crude Oil Dehydration Experiment and Numerical Simulation Study under the Action of High⁃Frequency Electric Field [J]. Journal of Liaoning Petrochemical University, 2025, 45(1): 50-58.
[5]	Bo YIN, Zheng LI, Guizhou GU, Xiyang YU, Hui WANG, Xixi XU. Adsorption Performance of Fe³⁺Modified Hydrotalcite for Fluoride in Wastewater [J]. Journal of Liaoning Petrochemical University, 2024, 44(6): 1-9.
[6]	Wenting YE, Jiangjiang ZHANG, Peiyang XU, Jiaxu MIAO, Mingzhang ZHUANG, Limin HE, Yuling LÜ, Donghai YANG. Study on Low-Temperature Gathering and Transportation Characteristics of High-Water-Cut Crude Oil in Different Pipeline [J]. Journal of Liaoning Petrochemical University, 2024, 44(3): 37-44.
[7]	Yangyang DING, Yongming HE, Zhengshan QIN, Wenlong LIU. Study on Influencing Factors and Variation Law of Reservoir Capacity of Underground Gas Storage from Oil Reservoirs [J]. Journal of Liaoning Petrochemical University, 2024, 44(1): 43-48.
[8]	Shengyi WU, Guanliang LIU, Mei DONG, Jintong GU. Flow Characteristics of Carbon Dioxide Hydrate Slurry under Different Water Content [J]. Journal of Liaoning Petrochemical University, 2023, 43(6): 54-59.
[9]	Changlin HAN, Yu FU, Xinyi HOU, Jiaqi LI, Wei WANG, Hai SUN. Effect of Water Content on Infrared Radiation Characteristics of Sandstone under Uniaxial Loading [J]. Journal of Liaoning Petrochemical University, 2023, 43(6): 60-66.
[10]	Shuai Yang, Yufang Song, Weifeng Zhong, Canyi Yu, Congying Yang, Lihao Gong, Hongji Zhang. Preparation and Properties of Self⁃Forming Film Polyacrylate Colloids [J]. Journal of Liaoning Petrochemical University, 2023, 43(3): 1-7.
[11]	Donghai Yang, Xiaorui Cheng, Jian Luan, Hongxu Zhong, Chaohui Chen, Xinming Zhao, Weihong Xie, Qing Yun. Investigation on Optimization of Parameters in Treating Dagang Shale Oil under High Frequency Electric Field [J]. Journal of Liaoning Petrochemical University, 2023, 43(2): 1-6.
[12]	Fuqiang Zhang, Kun Wang, Lijuan Gao, Duoqi Wang, Qiyu Huang. Effect of Interface Characteristics of FRP Pipe Wall/Crude Oil on Low⁃Temperature Transportation of High Water⁃Cut Crude Oil [J]. Journal of Liaoning Petrochemical University, 2023, 43(2): 42-46.
[13]	Changwei Sun, Jia Cheng, Renkai Jiang, Yue Gu, Xiaodong Li. Study on the Method of Tapping Potential in Later Stage of Large Displacement Production in Marine Strong Bottom Water Sandstone Reservoir [J]. Journal of Liaoning Petrochemical University, 2022, 42(6): 44-48.
[14]	Fabao Zou, Haixiang Zhang, Weixin Huo, Xi Chen, Bicheng Gan, Jiawen Li, Jiazhi Feng. Study of Hydrate Deposition Pattern in Deepwater Gas Wellbore under Intervention Operation [J]. Journal of Liaoning Petrochemical University, 2022, 42(5): 50-56.
[15]	Wenna Li. Image Watermarking Algorithm Based on Wavelet Transform⁃Hessenberg Matrix⁃Singular Value Decomposition [J]. Journal of Liaoning Petrochemical University, 2022, 42(5): 84-89.

A Molecular Dynamic Simulation Investigation of RDFs of Water

水径向分布的分子动力学模拟研究

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics