Thermodynamic and Dynamic Modeling of the Boron Species in Aqueous Potassium Borate Solution

Dan Li; Guangli Zhou; Shuangshuang Gu; Tao Zhang; Lingzong Meng; Yafei Guo; Tianlong Deng

doi:10.1021/acsomega.0c00773

Thermodynamic and Dynamic Modeling of the Boron Species in Aqueous Potassium Borate Solution

ACS Omega. 2020 Jun 23;5(26):15835-15842. doi: 10.1021/acsomega.0c00773. eCollection 2020 Jul 7.

Authors

Dan Li¹, Guangli Zhou¹, Shuangshuang Gu¹, Tao Zhang¹, Lingzong Meng^{1

2}, Yafei Guo², Tianlong Deng²

Affiliations

¹ School of Chemistry and Chemical Engineering, Linyi University, Linyi 276000, P. R. China.
² 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.

Abstract

The concentration of B(OH)₃, B(OH)₄ ^-, B₃O₃(OH)₄ ^-, and B₄O₅(OH)₄ ^2- in the solution and the solubilities in the system KCl-K₂SO₄-K₂B₄O₇-H₂O and its subsystems were calculated on the basis of the Pitzer model. The mole fraction of the four boron species is mainly affected by m(B) in the solution but less by m(Cl^-) and m(SO₄ ^2-). m(Cl^-) and m(SO₄ ^2-) mainly affect the solubility of K₂B₄O₅(OH)₄·2H₂O. The calculated solubilities in the system KCl-K₂B₄O₇-H₂O agree well with the experimental data. The results show that the standard chemical potentials of K₂B₄O₅(OH)₄·2H₂O 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.