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Molecular Dynamics Study on Microstructure of Potassium Dihydrogen Phosphates Solution
Kun Wang,Gui-wu Lu*,Guang-gang Zhou,Hong-wang Yang,Dong-dong Su
Author NameAffiliationE-mail
Kun Wang Department of Mathematics and Physics, Petroleum University of China, Beijing 102249, China  
Gui-wu Lu* Department of Mathematics and Physics, Petroleum University of China, Beijing 102249, China Lugw@cup.edu.cn 
Guang-gang Zhou Department of Mathematics and Physics, Petroleum University of China, Beijing 102249, China  
Hong-wang Yang Department of Mathematics and Physics, Petroleum University of China, Beijing 102249, China  
Dong-dong Su Department of Mathematics and Physics, Petroleum University of China, Beijing 102249, China  
Abstract:
Molecular dynamics simulations were carried out to study the internal energy and microstruc-ture of potassium dihydrogen phosphates (KDP) solution at different temperatures. The water molecule was treated as a simple-point-charge model, while a seven-site model for the dihydrogen phosphate ion was adopted. The internal energy functions and the radial dis-tribution functions of the solution were studied in detail. An unusually large local particle number density fluctuation was observed in the system at saturation temperature. It has been found that the specific heat of oversaturated solution is higher than that of unsaturated solution, which indicates the solution experiences a crystallization process below saturation temperature. The radial distribution function between the oxygen atom of water and the hydrogen atom of the dihydrogen phosphate ion shows a very strong hydrogen bond struc-ture. There are strong interactions between potassium cation and oxygen atom of dihydrogen phosphate ion in KDP solution, and much more ion pairs were formed in saturated solution.
Key words:  Potassium dihydrogen phosphates solution, Microstructure, Molecular dy-namics simulation, Radial distribution function
FundProject:
Molecular Dynamics Study on Microstructure of Potassium Dihydrogen Phosphates Solution
王坤,卢贵武*,周广刚,杨红旺,苏东东
摘要:
用分子动力学模拟方法研究了不同温度下磷酸二氢钾(KDP)水溶液的内能和微结构. 水分子被看作简单点电荷模型,磷酸二氢根被看作七节点模型. 另外系统地研究了溶液的内能和径向分布函数. 在饱和温度附近,局域粒子数密度有很大的波动;饱和溶液的比热要比不饱和溶液的比热高表明溶液在低于饱和温度的过程中经历了结晶过程;水中的氧原子跟磷酸二氢根中的氢原子的径向分布函数表明二者之间形成很强的氢键结构;在KDP水溶液中,钾阳离子跟磷酸二氢根中的氧原子有很强的相互作用,并且在饱和溶液中形成的离子对数量更多.
关键词:  磷酸二氢钾水溶液,微结构,分子动力学,径向分布函数
DOI:10.1088/1674-0068/23/02/160-164
分类号: