沉淀法制备催化剂介尺度过程CA模型与数值模拟

CA model and numerical simulation of mesoscale process for catalyst preparation by precipitation method

研究针对沉淀法制备Fe基催化剂过程中一次粒子到二次粒子介尺度行为,建立了元胞自动机(Cellular automaton,CA)模型并进行了数值模拟。针对介尺度过程,结合扩展DLVO理论(EDLVO),将范德华作用力、静电作用力和界面极性相互作用力的影响加以量化,并加入到元胞自动机的转移规则中,从而建立了沉淀法制备Fe基催化剂过程中纳米粒子聚集行为的元胞自动机模型。利用Java编程进行模拟,模拟结果与实验结果相近,表明CA模型有效。该研究可为催化剂制备中催化剂的结构(比表面积、孔结构)和表面晶体结构等性质研究提供理论指导。

In this paper, a cellular automaton(CA) model was established to simulate the mesoscale process from the primary particle to secondary particle for Fe-based catalysts prepared by precipitation method. For the mesoscale process, extended DLVO(EDLVO) theory was combined to quantify the effects of interactions among van der Waals force, electrostatic acting force and interfacial polarity, and they were added in the shift rule of CA so as to establish the CA model of nano-particle aggregation behavior in the process of preparing Fe-based catalysts prepared by precipitation method. Simulation was conducted with Java programming, and the result was close to the experimental result, indicating CA model is effective. The study can provide theoretical direction for studying catalyst structure(specific surface area and pore structure) and surface crystal structure in catalysts preparation proces.