Establishment of nucleation and growth model of silica nanostructured particles and comparison with experimental data

doi:10.1016/j.cjche.2022.06.022

中国化学工程学报 ›› 2022, Vol. 50 ›› Issue (10): 379-388.DOI: 10.1016/j.cjche.2022.06.022

• Materials and Product Engineering • 上一篇下一篇

Establishment of nucleation and growth model of silica nanostructured particles and comparison with experimental data

Yubai Liu¹, Zhiyuan Yu¹, Thomas Pelster², Ting-Tai Lee³, Yujun Wang¹, Guangsheng Luo¹

1 State Key Lab of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China;
2 Evonik Operations GmbH, Brühler Straße 2, Wesseling 50389, Germany;
3 Evonik Specialty Chemicals (Shanghai) Co., Ltd., Shanghai 201108, China

收稿日期:2022-03-10 修回日期:2022-06-19 出版日期:2022-10-28 发布日期:2023-01-04
通讯作者: Yujun Wang,E-mail:wangyujun@mail.tsinghua.edu.cn
基金资助:
This work was financially supported by the National Natural Science Foundation of China (21878169, 21991102), the National Key Research and Development Program of China (2019YFA0905100), and the Tsinghua University Initiative Scientific Research Program (2018Z05JZY010).

Establishment of nucleation and growth model of silica nanostructured particles and comparison with experimental data

Yubai Liu¹, Zhiyuan Yu¹, Thomas Pelster², Ting-Tai Lee³, Yujun Wang¹, Guangsheng Luo¹

1 State Key Lab of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China;
2 Evonik Operations GmbH, Brühler Straße 2, Wesseling 50389, Germany;
3 Evonik Specialty Chemicals (Shanghai) Co., Ltd., Shanghai 201108, China

Received:2022-03-10 Revised:2022-06-19 Online:2022-10-28 Published:2023-01-04
Contact: Yujun Wang,E-mail:wangyujun@mail.tsinghua.edu.cn
Supported by:
This work was financially supported by the National Natural Science Foundation of China (21878169, 21991102), the National Key Research and Development Program of China (2019YFA0905100), and the Tsinghua University Initiative Scientific Research Program (2018Z05JZY010).

摘要/Abstract

摘要： A mathematical model is developed for the calculation of the nucleation and growth process of silica nanostructured particles prepared by using the drop-by-drop method, and the calculation results of the proposed model is compared with the experimental value obtained from SAXS data. The model provides a non-ideal improvement in the supersaturation calculation and considers the impact of both mass transfer and surface reaction on the particle growth rate. The nucleation and growth rates are coupled depending on the change in monomer concentration over time, based on which the particle size and distribution are calculated. The growth curve of the silica particles from 3 nm to 20 nm and the change in particle number from 0 to over 10²⁰ are calculated, which are consistent with the experimental values, establishing the reliability of the model. The calculations of the growth rate reveal that mass transfer controls the growth of silica particles before 10 min and the surface reaction is the rate-determining step after 10 min. The changes in the model parameters obtained by fitting with the SAXS data under different reaction conditions indicate the sensitivity of the corresponding process to different conditions. Moreover, the relationship between the particle growth rate and monomer concentration change is analyzed using the proposed model.

关键词: Silica, Nucleation, Growth, Mathematical modeling, Mass transfer, Surface reaction

Abstract: A mathematical model is developed for the calculation of the nucleation and growth process of silica nanostructured particles prepared by using the drop-by-drop method, and the calculation results of the proposed model is compared with the experimental value obtained from SAXS data. The model provides a non-ideal improvement in the supersaturation calculation and considers the impact of both mass transfer and surface reaction on the particle growth rate. The nucleation and growth rates are coupled depending on the change in monomer concentration over time, based on which the particle size and distribution are calculated. The growth curve of the silica particles from 3 nm to 20 nm and the change in particle number from 0 to over 10²⁰ are calculated, which are consistent with the experimental values, establishing the reliability of the model. The calculations of the growth rate reveal that mass transfer controls the growth of silica particles before 10 min and the surface reaction is the rate-determining step after 10 min. The changes in the model parameters obtained by fitting with the SAXS data under different reaction conditions indicate the sensitivity of the corresponding process to different conditions. Moreover, the relationship between the particle growth rate and monomer concentration change is analyzed using the proposed model.

Key words: Silica, Nucleation, Growth, Mathematical modeling, Mass transfer, Surface reaction

Yubai Liu, Zhiyuan Yu, Thomas Pelster, Ting-Tai Lee, Yujun Wang, Guangsheng Luo. Establishment of nucleation and growth model of silica nanostructured particles and comparison with experimental data[J]. 中国化学工程学报, 2022, 50(10): 379-388.

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Establishment of nucleation and growth model of silica nanostructured particles and comparison with experimental data

Establishment of nucleation and growth model of silica nanostructured particles and comparison with experimental data

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