首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们  |  English
引用本文格式: Wang Jihong,Wen Wen,Li Fei,Lin He,Yuan Junsheng. Molecular Dynamics Simulation of Ammonium Chloride Aqueous Solution [J]. J. At. Mol. Phys., 2020, 37: 113 (in Chinese) [王纪红,文闻,李非,林鹤,袁俊生. 氯化铵水溶液的分子动力学模拟 [J]. 原子与分子物理学报, 2020, 37: 113]
 
氯化铵水溶液的分子动力学模拟
Molecular Dynamics Simulation of Ammonium Chloride Aqueous Solution
摘要点击 402  全文点击 51  投稿时间:2019-04-18  修订日期:2019-05-14
查看全文  查看/发表评论  下载PDF阅读器
DOI编号   
中文关键词   分子动力学模拟  氯化铵溶液  离子水化  氢键  扩散性质
英文关键词   Molecular Dynamics simulation, Ammonium Chloride Solution  Ion Hydration  Hydrogen Bond  Diffusion Property
基金项目   
作者单位E-mail
王纪红 河北工业大学 1020317440@qq.com 
文闻 中国科学院上海应用物理研究所 wenwen@sinap.ac.cn 
李非 河北工业大学 769505637@qq.com 
林鹤 中国科学院上海应用物理研究所 linhe@sinap.ac.cn 
袁俊生 河北工业大学 jsyuan2012@126.com 
中文摘要
    采用分子动力学模拟方法,使用Material Studio 软件中的COMPASSⅡ力场,模拟了温度为298 K时质量分数分别为1%、5%、10%、20%及28%的氯化铵溶液中离子的动力学性质。发现随着浓度增加,水分子周围不再有明显的第二配位圈,NH4+ 和Cl-配位数都减少,离子水化数、水化半径也随之减小。水分子中的H比NH4+中的H对N(NH4)的影响作用要强的多。在氯化铵水溶液,NH4+中的N及H都是由周围水分子中的氧原子来靠近,而Cl-则由周围水分子中的氢原子去靠近。NH4+及Cl-的加入确实破坏了溶液中的氢键,但是NH4+与水分子间也生成了新的氢键,并且生成的数量大于被破坏的数量,但是氢键力却变弱了,这是之前研究当中没有人提过的现象。随着浓度增大,H2O、NH4+及Cl-的扩散系数逐渐降低,而降低幅度排序为NH4+ > Cl- > H2O。
英文摘要
    The kinetic properties of ions in ammonium chloride solutions with mass fraction of 1%, 5%, 10%, 20% and 28% at 298K are simulated by molecular dynamics simulation using COMPASS Ⅱ force field by Material Studio software. It was found that as the concentration increased, there was no obvious second coordination circle around the water molecules, which caused the coordination number, ion hydration number and hydration radius of NH4+ and Cl- to decrease. In addition, the H in water molecules are much more effective than that in NH4+ on N(NH4). In aqueous ammonium chloride, N and H in NH4+ are both approached by the oxygen atoms in the surrounding water molecules, while Cl- is brought close by the hydrogen atoms in the surrounding water molecules. Besides, the addition of NH4+ and Cl- break the hydrogen bond in the solution. Meanwhile, the new hydrogen bond is formed between NH4+ and water molecules. Moreover, the amount of new hydrogen bond is greater than the number of destroyed ones, and the hydrogen bonding force is weakened, which is a phenomenon that has not been mentioned before. The fluctuation of microcosmic reverse motion of ions is aggravated by the increase of solution concentration, which leads to the decrease of diffusion coefficient of ions, and the order of decrease is NH4+ > Cl- > H2O.

您是第 3422187 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市四川大学原子与分子物理研究所   邮编:成都 610065
电话:QQ: 3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计