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Cite this article as: Wang Jihong,Wen Wen,Li Fei,Lin He,Yuan Junsheng. Molecular Dynamics Simulation of Ammonium Chloride Aqueous Solution [J]. J. At. Mol. Phys.(原子与分子物理学报), 2020, 37: 113 (in Chinese)
Molecular Dynamics Simulation of Ammonium Chloride Aqueous Solution
Hits 246  Download times 29  Received:April 18, 2019  Revised:May 14, 2019
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Key Words   Molecular Dynamics simulation, Ammonium Chloride Solution  Ion Hydration  Hydrogen Bond  Diffusion Property
Author NameAffiliationE-mail
Wang Jihong Hebei University of Technology 1020317440@qq.com 
Wen Wen Shanghai Institute of Applied Physics, Chinese Academy of Sciences wenwen@sinap.ac.cn 
Li Fei Hebei University of Technology 769505637@qq.com 
Lin He Shanghai Institute of Applied Physics, Chinese Academy of Sciences linhe@sinap.ac.cn 
Yuan Junsheng Hebei University of Technology jsyuan2012@126.com 
Abstract
    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.

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