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A combined multiscale modeling and experimental study on surface modification of high-volume micro-nanoparticles with atomic accuracy

Zoushuang Li, Junren Xiang, Xiao Liu, Xiaobo Li, Lijie Li Orcid Logo, Bin Shan, Rong Chen Orcid Logo

International Journal of Extreme Manufacturing, Volume: 4, Issue: 2, Start page: 025101

Swansea University Author: Lijie Li Orcid Logo

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DOI (Published version): 10.1088/2631-7990/ac529c

Abstract

Surface modification for micro-nanoparticles at the atomic and close-to-atomic scale is of great importance to enhance their performance in various applications, including high-volume battery, persistent luminescence, etc. Fluidized bed atomic layer deposition (FB-ALD) is a promising atomic-scale ma...

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Published in: International Journal of Extreme Manufacturing
ISSN: 2631-8644 2631-7990
Published: IOP Publishing 2022
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URI: https://cronfa.swan.ac.uk/Record/cronfa59327
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Nevertheless, nanoparticles tend to agglomerate due to the strong cohesive forces, which is much unfavorable to the film conformality and also hinders their real applications. In this paper, the particle fluidization and coating process in an ultrasonic vibration-assisted FB-ALD reactor is numerically investigated from micro-scale to macro-scale through the multiscale computational fluid dynamics and discrete element method (CFD-DEM) modelling with experimental verification. Various vibration amplitudes and frequencies are investigated in terms of their effects on the fluid dynamics, distribution of particle velocity and concentration, as well as the size of agglomerates. Results show that the fluid turbulent kinetic energy, which is the key power source for the particles to obtain the kinetic energy for overcoming the interparticle agglomeration forces, can be strengthened obviously by the ultrasonic vibration. Besides, the application of ultrasonic vibration is found to reduce the mean agglomerate size in the fluidized bed. This is bound to facilitate the heat transfer and precursor diffusion in the entire FB-ALD reactor and the agglomerates, which can largely shorten the coating time and improve the film conformality as well as precursor utilization. The simulation results also agree well with our battery experimental results, verifying the validity of the multiscale CFD-DEM model. 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spelling 2022-10-31T17:41:06.9267546 v2 59327 2022-02-08 A combined multiscale modeling and experimental study on surface modification of high-volume micro-nanoparticles with atomic accuracy ed2c658b77679a28e4c1dcf95af06bd6 0000-0003-4630-7692 Lijie Li Lijie Li true false 2022-02-08 EEEG Surface modification for micro-nanoparticles at the atomic and close-to-atomic scale is of great importance to enhance their performance in various applications, including high-volume battery, persistent luminescence, etc. Fluidized bed atomic layer deposition (FB-ALD) is a promising atomic-scale manufacturing technology that offers ultrathin films on large amounts of particulate materials. Nevertheless, nanoparticles tend to agglomerate due to the strong cohesive forces, which is much unfavorable to the film conformality and also hinders their real applications. In this paper, the particle fluidization and coating process in an ultrasonic vibration-assisted FB-ALD reactor is numerically investigated from micro-scale to macro-scale through the multiscale computational fluid dynamics and discrete element method (CFD-DEM) modelling with experimental verification. Various vibration amplitudes and frequencies are investigated in terms of their effects on the fluid dynamics, distribution of particle velocity and concentration, as well as the size of agglomerates. Results show that the fluid turbulent kinetic energy, which is the key power source for the particles to obtain the kinetic energy for overcoming the interparticle agglomeration forces, can be strengthened obviously by the ultrasonic vibration. Besides, the application of ultrasonic vibration is found to reduce the mean agglomerate size in the fluidized bed. This is bound to facilitate the heat transfer and precursor diffusion in the entire FB-ALD reactor and the agglomerates, which can largely shorten the coating time and improve the film conformality as well as precursor utilization. The simulation results also agree well with our battery experimental results, verifying the validity of the multiscale CFD-DEM model. This work has provided momentous guidance to the mass manufacturing of atomic-scale particle coating from lab-scale to industrial applications. Journal Article International Journal of Extreme Manufacturing 4 2 025101 IOP Publishing 2631-8644 2631-7990 1 6 2022 2022-06-01 10.1088/2631-7990/ac529c COLLEGE NANME Electronic and Electrical Engineering COLLEGE CODE EEEG Swansea University Other This work is supported by the National Natural Science Foundation of China (51835005 and 51911540476), National Key Research and Development Program of China (2020YFB2010401), Hubei Province Natural Science Foundation for innovative research groups (2020CFA030), Independent Innovation Research Fund of HUST (2019kfyXMBZ025), and Tencent Foundation. Lijie Li would like to acknowledge the Engineering and Physical Sciences Research Council project (EP/T019085/1). 2022-10-31T17:41:06.9267546 2022-02-08T08:43:52.2957849 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering Zoushuang Li 1 Junren Xiang 2 Xiao Liu 3 Xiaobo Li 4 Lijie Li 0000-0003-4630-7692 5 Bin Shan 6 Rong Chen 0000-0001-7371-1338 7 59327__23797__190e2e4e715640c58ae52e6ebd726f19.pdf 59327.pdf 2022-04-08T16:54:23.6297692 Output 29527907 application/pdf Version of Record true © 2022 The Author(s). Released under the terms of the Creative Commons Attribution 3.0 licence. true eng https://creativecommons.org/licenses/by/3.0/
title A combined multiscale modeling and experimental study on surface modification of high-volume micro-nanoparticles with atomic accuracy
spellingShingle A combined multiscale modeling and experimental study on surface modification of high-volume micro-nanoparticles with atomic accuracy
Lijie Li
title_short A combined multiscale modeling and experimental study on surface modification of high-volume micro-nanoparticles with atomic accuracy
title_full A combined multiscale modeling and experimental study on surface modification of high-volume micro-nanoparticles with atomic accuracy
title_fullStr A combined multiscale modeling and experimental study on surface modification of high-volume micro-nanoparticles with atomic accuracy
title_full_unstemmed A combined multiscale modeling and experimental study on surface modification of high-volume micro-nanoparticles with atomic accuracy
title_sort A combined multiscale modeling and experimental study on surface modification of high-volume micro-nanoparticles with atomic accuracy
author_id_str_mv ed2c658b77679a28e4c1dcf95af06bd6
author_id_fullname_str_mv ed2c658b77679a28e4c1dcf95af06bd6_***_Lijie Li
author Lijie Li
author2 Zoushuang Li
Junren Xiang
Xiao Liu
Xiaobo Li
Lijie Li
Bin Shan
Rong Chen
format Journal article
container_title International Journal of Extreme Manufacturing
container_volume 4
container_issue 2
container_start_page 025101
publishDate 2022
institution Swansea University
issn 2631-8644
2631-7990
doi_str_mv 10.1088/2631-7990/ac529c
publisher IOP Publishing
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering
document_store_str 1
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description Surface modification for micro-nanoparticles at the atomic and close-to-atomic scale is of great importance to enhance their performance in various applications, including high-volume battery, persistent luminescence, etc. Fluidized bed atomic layer deposition (FB-ALD) is a promising atomic-scale manufacturing technology that offers ultrathin films on large amounts of particulate materials. Nevertheless, nanoparticles tend to agglomerate due to the strong cohesive forces, which is much unfavorable to the film conformality and also hinders their real applications. In this paper, the particle fluidization and coating process in an ultrasonic vibration-assisted FB-ALD reactor is numerically investigated from micro-scale to macro-scale through the multiscale computational fluid dynamics and discrete element method (CFD-DEM) modelling with experimental verification. Various vibration amplitudes and frequencies are investigated in terms of their effects on the fluid dynamics, distribution of particle velocity and concentration, as well as the size of agglomerates. Results show that the fluid turbulent kinetic energy, which is the key power source for the particles to obtain the kinetic energy for overcoming the interparticle agglomeration forces, can be strengthened obviously by the ultrasonic vibration. Besides, the application of ultrasonic vibration is found to reduce the mean agglomerate size in the fluidized bed. This is bound to facilitate the heat transfer and precursor diffusion in the entire FB-ALD reactor and the agglomerates, which can largely shorten the coating time and improve the film conformality as well as precursor utilization. The simulation results also agree well with our battery experimental results, verifying the validity of the multiscale CFD-DEM model. This work has provided momentous guidance to the mass manufacturing of atomic-scale particle coating from lab-scale to industrial applications.
published_date 2022-06-01T04:16:33Z
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