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首页> 外文期刊>Crystal growth & design >Thermodynamic-Kinetic Precipitation Modeling. A Case Study: The Amorphous Calcium Carbonate (ACC) Precipitation Pathway Unravelled
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Thermodynamic-Kinetic Precipitation Modeling. A Case Study: The Amorphous Calcium Carbonate (ACC) Precipitation Pathway Unravelled

机译：热力学 - 动力学降水建模。 案例研究：解开无定形碳酸钙（ACC）降水途径

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摘要

Nine accurate experimental data sets on amorphous calcium carbonate (ACC) formation in dilute solution were collected varying temperature and pH. The entire precipitation process is described using a complete thermodynamic-kinetic model. The thermodynamic model includes two new complex chemical interactions whereas the kinetic model is based on the discretized population balance approach. Saturation, primary particles size distribution, average secondary particles size, nucleation, and growth rates, as well as a number of additional parameters on the ACC precipitation reaction, are reported. The excellent agreement among experiments, calculated results, and literature data demonstrates that a complete thermodynamic kinetic model can significantly contribute toward the understanding of a plausible pathway for precipitating systems. In this case study, the classical nucleation theory, which includes homogeneous nucleation, "true" secondary nucleation, and diffusion limited growth events, is able to completely describe the entire precipitation process. The calculated surface (gamma) and cohesion (beta) energies range from 28 to 35 and 30 to 42 mJ m(-2), respectively, as a function of pH and temperature. Clusters or prenucleation entities act as spectators and are not directly involved in the solid formation pathway. The general methodological approach presented can be readily applied to other solid phase formation processes.
机译：在稀释溶液中的无定形碳酸钙（ACC）形成的九个准确的实验数据集被收集的温度和pH。使用完整的热力学 - 动力学模型描述整个沉淀过程。热力学模型包括两个新的复杂化学相互作用，而动力学模型基于离散化人口平衡方法。饱和度，初级颗粒尺寸分布，平均二次粒子尺寸，成核和生长速率，以及ACC沉淀反应的许多附加参数。实验，计算结果和文献数据之间的良好一致性表明，完整的热力学动力学模型可以显着促进了解沉淀系统的合理途径。在这种情况下，经典成核理论包括均匀成核，“真实”的次要成核和扩散有限的生长事件，能够完全描述整个沉淀过程。作为pH和温度的函数，计算的表面（γ）和凝聚力分别为28至35和30至42 mJ m（-2）。集群或群集实体充当观众，并不直接参与固体形成途径。呈现的一般方法方法可以容易地应用于其他固相形成过程。

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