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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 56, Number 4
JKCSEZ 56(4)
August 20, 2012 

Dissipative Particle Dynamics Simulation on the Formation Process of CeO2 Nanoparticles in Alcohol Aqueous Solutions
Qi Zhang, Jing Zhong*, Bao Zhu Yang, Wei Qiu Huang, Ruo Yu Chen, Jun Min Liao, Chi Ruei Gu, Cheng Lung Chen*
Dissipative particle dynamics, CeO2 Particle dimension, Alcohol content, Precipitation temperature
Dissipative particle dynamics (DPD) was carried out to study the nucleation and crystal growth process of CeO2 nanoparticles in different alcohol aqueous solutions. The results showed that the nucleation and crystal growth process of CeO2 can be classified into three stages: nuclei growth, crystal stabilization and crystal aggregation except the initial induction stage, which could be reproduced by collecting simulation results after different simulation time. Properly selecting the sizes of CeO2 and water bead was crucial in the simulation system. The influence of alcohol type and content in solutions, and precipitation temperature on the particle dimension were investigated in detail and compared with the experimental results. The consistency between simulation results and experimental data verify that the simulation can reproduce the macroscopic particle aggregation process. The effect of solvent on the nucleation and crystal growth of CeO2 nanoparticles are different at three stages and can not be simply described by Derjaguin-Landau-Verwey-Overbeek (DLVO) theory or nucleation thermodynamics theory. Our work demonstrated that DPD methods can be applied to study nanoparticle forming process.
431 - 439
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