Tian Ming, Liu Yahui, Zhao Wei, Wang Weijing, Wang Lina, Chen Desheng, Zhao Hongxin, Meng Fancheng, Zhen Yulan, Qi Tao
National Engineering Laboratory for Hydrometallurgical Cleaner Production Technology, Institute of Process Engineering Beijing 100190 PR China
University of Chinese Academy of Sciences Beijing 100190 PR China.
RSC Adv. 2020 Jan 6;10(2):1055-1065. doi: 10.1039/c9ra08503c. eCollection 2020 Jan 2.
Herein, to control the particle size of metatitanic acid produced titanium thermal hydrolysis in sulfuric-chloric mixture acid (SCMA) solutions, the relationship between its grain size and hydrolysis parameters is discussed, and the corresponding mathematical model was established using the experimental data. Firstly, Ti(OH)(SO)(Cl)(HO) was selected as the most likely initial structure in the SCMA solution by comparing the experimental and corresponding simulated Raman spectra by density functional theory (DFT). Secondly, according to the predicted initial structure of TiO and the experimental data for the hydrolysis process, with an increase in the concentration of TiO and reaction temperature, the hydrolysis rate and grain size increased, while the agglomerate particle size decreased. Finally, a mathematic model was established and fitted by the Arrhenius equation and the Boltzmann distribution to describe the relationship between the grain size and hydrolysis parameters, as follows.
在此，为了控制在硫酸 - 盐酸混合酸（SCMA）溶液中钛热水解制备偏钛酸的粒径，讨论了其晶粒尺寸与水解参数之间的关系，并利用实验数据建立了相应的数学模型。首先，通过密度泛函理论（DFT）比较实验拉曼光谱和相应的模拟拉曼光谱，选择Ti(OH)(SO)(Cl)(HO)作为SCMA溶液中最可能的初始结构。其次，根据预测的TiO初始结构和水解过程的实验数据，随着TiO浓度和反应温度的增加，水解速率和晶粒尺寸增大，而团聚体粒径减小。最后，通过阿伦尼乌斯方程和玻尔兹曼分布建立并拟合了一个数学模型，以描述晶粒尺寸与水解参数之间的关系，如下所示。
