| Microstructure of NH4Cl-NH3-H2O system studied by ATR-FTIR, Raman and MD simulation |
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| 作者姓名： | 李非 郭小甫 魏华春 袁俊生 |
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| 作者单位： | 河北工业大学,河北工业大学,河北工业大学,河北工业大学 |
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| 基金项目： | 河北省青年科学基金 (B2017202246), 国家重点研发计划 (2016YFB0600504) |
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| 摘 要： | The solubilities of ammonium chloride in aqueous ammonia decreased first and then increased with increasing ammonia concentrations, but the mechanism of this phenomenon has not been clarified. In the present work, the ATR-FTIR and Raman spectroscopy were employed to investigate the corresponding mechanism. The spectra analysis was focused on the region between 2500 and 4000 cm-1. It was firstly discovered that the N-H???N hydrogen bonds between ammonium ions and ammonia molecule was mainly formed in the NH4Cl-NH3-H2O system with concentrations higher than 10% ammonia, but N-H???O hydrogen bonds between ammonium ions and water molecule took advantage in the system with lower ammonia concentrations. Correspondingly, the phenomena of hydrogen bonding redshift and blueshift was observed respectively compared in NH3?H2O solution. Moreover, the hydrogen bonding structure of the saturated solution was obtained by means of MD simulation. The present work provides some theoretical basis for the separation of ammonium potassium chloride.
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| 关 键 词： | Ammonia Ammonium chloride solution ATR-FTIR Raman MD simulation |
| 收稿时间： | 2019/1/3 0:00:00 |
| 修稿时间： | 2019/1/6 0:00:00 |
Microstructure of NH4Cl-NH3-H2O system studied by ATR-FTIR, Raman and MD simulation |
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| Fei Li,Xiaofu Guo,Huachun Wei and Junsheng Yuan.Microstructure of NH4Cl-NH3-H2O system studied by ATR-FTIR, Raman and MD simulation[J].Journal of Salt Lake Research,2019,27(1). |
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| Authors: | Fei Li Xiaofu Guo Huachun Wei and Junsheng Yuan |
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| Institution: | Hebei University of Technology,Hebei University of Technology,Hebei University of Technology,Hebei University of Technology |
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| Abstract: | The solubilities of ammonium chloride in aqueous ammonia decreased first and then increased with increasing ammonia concentrations, but the mechanism of this phenomenon has not been clarified. In the present work, the ATR-FTIR and Raman spectroscopy were employed to investigate the corresponding mechanism. The spectra analysis was focused on the region between 2500 and 4000 cm-1. It was firstly discovered that the N-H???N hydrogen bonds between ammonium ions and ammonia molecule was mainly formed in the NH4Cl-NH3-H2O system with concentrations higher than 10% ammonia, but N-H???O hydrogen bonds between ammonium ions and water molecule took advantage in the system with lower ammonia concentrations. Correspondingly, the phenomena of hydrogen bonding redshift and blueshift was observed respectively compared in NH3?H2O solution. Moreover, the hydrogen bonding structure of the saturated solution was obtained by means of MD simulation. The present work provides some theoretical basis for the separation of ammonium potassium chloride. |
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| Keywords: | Ammonia Ammonium chloride solution ATR-FTIR Raman MD simulation |
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