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Molecular Dynamics Study on Configuration Energy and Radial Distribution Functions of Ammonium Dihydrogen Phosphates Solution
Kun Wang*1, Ya-fan Zhao1, Gui-wu Lu2, Gui-wu Lu1, Ju-na Chen1, De-zhi Su1
1.Department of Basic Science, Naval Aeronautical and Astronautical University, Yantai 264001, China;2.College of Science, China University of Petroleum (Beijing), Beijing 102249, China
Abstract:
Molecular dynamics simulations were carried out to study the configuration energy and radial distribution functions of mmonium dihydrogen phosphate solution at different temperatures. The dihydrogen phosphate ion was treated as a seven-site model and the ammonium ion was regarded as a five-site model, while a simple-point-charge model for water molecule. An unusually local particle number density fluctuation was observed in the system at saturation temperature. It can be found that the potential energy increases slowly with the temperature from 373 K to 404 K, which indicates that the ammonium dihydrogen phosphate has partly decomposed. The radial distribution function between the hydrogen atom of ammonium cation and the oxygen atom of dihydrogen phosphate ion at three different temperatures shows obvious difference, which indicates that the average H-bond number changes obvi-ously with the temperature. The temperature has an influence on the combination between hydrogen atoms and phosphorus atoms of dihydrogen phosphate ion and there are much more growth units at saturated solutions.
Key words:  Ammonium dihydrogen phosphates solution, Configuration energy, Radial distribution function, Molecular dynamics simulation
FundProject:
磷酸二氢铵水溶液构型能和径向分布函数的分子动力学模拟
王坤*1, 赵亚范1, 卢贵武2, 王玉良1, 陈菊娜1, 宿德志1
1.海军航空工程学院基础部,烟台264001;2.中国石油大学(北京)理学院,北京102249
摘要:
采用分子动力学模拟对不同温度下磷酸二氢铵水溶液的构型能和径向分布函数进行了研究.磷酸二氢根被看作七节点模型,铵离子被看作五节点模型,而水分子则被看作简单点电荷模型.在饱和温度 附近,体系局域粒子数密度有波动.373?400 K的溶液势能增长缓慢表明磷酸二氢铵部分分解.磷酸二氢根中的氧原子与铵离子中氢原子的径向分布函数在三种不同温度下呈现明显不同,表明溶液中平均氢键数目随温度的变化明显改变.温度对磷酸二氢根中的氢原子和氧原子的结合有一定的影响,而在饱和溶液中有更多的生长基元产生.
关键词:  磷酸二氢铵溶液,构型能,径向分布函数,分子动力学模拟
DOI:10.1063/1674-0068/27/04/380-386
分类号: