Papp Paszkál, Tóth Ágota, Horváth Dezső
Department of Physical Chemistry and Materials Science, University of Szeged, Szeged 6720, Hungary.
Department of Applied and Environmental Chemistry, University of Szeged, Szeged 6720, Hungary.
ACS Omega. 2024 Mar 5;9(11):13412-13417. doi: 10.1021/acsomega.3c10516. eCollection 2024 Mar 19.
The discretized population balance theory has been proven to be a useful method to simulate systems in which solid particles are present. In this work, we introduce a new approach to model precipitation reactions based on the temporal evolution of product concentration, from which particle size distribution, its dynamics, and the specific interfacial energies can be obtained. For a reference study, the previously investigated calcium oxalate precipitation was selected, where the reaction was followed via turbidity measurement. From the obtained particle size distribution, we can show that at low supersaturation, growth is the dominant process, while at higher supersaturation, nucleation is the dominant process. Moreover, the temporal change of the distribution curve has allowed us to split the precipitation into a nucleation, a growth-driven intermediate, and a saturation regime. Furthermore, the comparison between the experimental and calculated results has proved that the method is suitable for predicting particle size distributions and specific interfacial energies.
离散化的群体平衡理论已被证明是模拟存在固体颗粒系统的一种有用方法。在这项工作中,我们基于产物浓度的时间演化引入了一种模拟沉淀反应的新方法,从中可以获得粒度分布、其动力学以及比界面能。作为参考研究,选择了之前研究过的草酸钙沉淀,通过浊度测量跟踪反应。从获得的粒度分布中,我们可以表明在低过饱和度下,生长是主导过程,而在较高过饱和度下,成核是主导过程。此外,分布曲线的时间变化使我们能够将沉淀分为成核、生长驱动的中间阶段和饱和阶段。此外,实验结果与计算结果的比较证明该方法适用于预测粒度分布和比界面能。