Numerical investigation on reactive crystallization of Li-ion batteries precursor Ni(OH)2 in a stirred tank: Effect of structural factors on particle size and distribution--颗粒学报PARTICUOLOGY

Numerical investigation on reactive crystallization of Li-ion batteries precursor Ni(OH)₂ in a stirred tank: Effect of structural factors on particle size and distribution

Junhai Deng^{a b}, Jiuhua Chen^a, Shuyao Feng^a, Yunyun Tian^a, Yingqi Liao^a, Bi Luo^a, Luchang Han^a, Yefeng Zhou^a *

a National & Local United Engineering Research Centre for Chemical Process Simulation and Intensification, Chemical Process Simulation and Optimization Engineering Research Center of Ministry of Education, Xiangtan University, Xiangtan, 411105, China
b Institute of Advanced Equipment, Zhejiang University, Hangzhou, 310027, China

10.1016/j.partic.2025.12.001

Volume 108, January 2026, Pages 307-319

Received 14 October 2025, Revised 27 November 2025, Accepted 2 December 2025, Available online 5 December 2025, Version of Record 11 December 2025.

E-mail: zhouyf@xtu.edu.cn

Highlights

• CFD-PBM coupled model is utilized to simulate the reactive crystallization of Li-ion batteries precursor.

• Simulations incorporate fluid dynamics and crystallization kinetics in different structure and option.

• Effects of turbulent parameters on particle size and distribution are investigated and analyzed.

Abstract

The stirred tank reactor is widely used for preparing Li-ion batteries precursors, and the high-performance materials are utilized in various fields such as electronic devices. However, controlling the particle characteristics remains a significant challenge due to the complex interaction between fluid dynamics and crystallization kinetics. Therefore, this work proposes the computational fluid dynamics-population balance model coupled model to simulate Ni(OH)₂ reactive crystallization. By altering the structure and operation, this work analyzes effects of turbulence parameters on particle characteristics. Results show that increasing the height, baffle number and rotational speed enhances turbulence parameters, which reduces the Sauter mean diameter about 1.08–2.14 times and decreases the span from 1.6 to 1.17. Axial-flow impellers generate lower turbulent dissipation and shear force compared to radial-flow impellers, causing less particle breakage and better suitability for reactive crystallization. The wave bottom enhances turbulent dissipation about 1.19–1.38 times compared to flat and round bottom, improving flow circulation and reducing dead zones. Moreover, experiment and simulation demonstrate consistent trend in particle size and distribution under different baffle numbers, with morphology becoming better. This work provides important theoretical support for optimizing reactor design and enhancing reactive crystallization, facilitating the production of high-performance materials.

Graphical abstract

Keywords

CFD-PBM; Reactive crystallization; Li-ion batteries precursor; Stirred tank reactor

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