硼酸钾水溶液中硼物种的热力学与动力学建模
Thermodynamic and Dynamic Modeling of the Boron Species in Aqueous Potassium Borate Solution.
作者信息
Li Dan, Zhou Guangli, Gu Shuangshuang, Zhang Tao, Meng Lingzong, Guo Yafei, Deng Tianlong
机构信息
School of Chemistry and Chemical Engineering, Linyi University, Linyi 276000, P. R. China.
Tianjin Key Laboratory of Marine Resources and Chemistry, College of Chemical Engineering and Materials Science, Tianjin University of Science and Technology, Tianjin 300457, P. R. China.
出版信息
ACS Omega. 2020 Jun 23;5(26):15835-15842. doi: 10.1021/acsomega.0c00773. eCollection 2020 Jul 7.
The concentration of B(OH), B(OH) , BO(OH) , and BO(OH) in the solution and the solubilities in the system KCl-KSO-KBO-HO and its subsystems were calculated on the basis of the Pitzer model. The mole fraction of the four boron species is mainly affected by (B) in the solution but less by (Cl) and (SO ). (Cl) and (SO ) mainly affect the solubility of KBO(OH)·2HO. The calculated solubilities in the system KCl-KBO-HO agree well with the experimental data. The results show that the standard chemical potentials of KBO(OH)·2HO at 298.15 K obtained in this work is reliable. The transformation between the boron species at 298.15 K was also conducted with the density functional theory (DFT) method. The results affirm that the boron species can transform other boron species as the boron concentration in the solution changes.
基于皮兹模型计算了溶液中B(OH)₃、B(OH)₄⁻、BO(OH)₂⁻和BO(OH)₃⁻的浓度以及KCl-K₂SO₄-KBO₃-H₂O体系及其子体系中的溶解度。四种硼物种的摩尔分数主要受溶液中(B)的影响，而受(Cl⁻)和(SO₄²⁻)的影响较小。(Cl⁻)和(SO₄²⁻)主要影响KBO₂(OH)·2H₂O的溶解度。计算得到的KCl-KBO₃-H₂O体系中的溶解度与实验数据吻合良好。结果表明，本工作中获得的298.15 K下KBO₂(OH)·2H₂O的标准化学势是可靠的。还采用密度泛函理论(DFT)方法研究了298.15 K下硼物种之间的转化。结果证实，随着溶液中硼浓度的变化，硼物种可以转化为其他硼物种。
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