This paper investigates the phase behaviors, morphology changes, and degree of dispersion of a multi-component cathode battery slurry system. The slurry comprises polyvinylidene fluoride (PVDF) as the binder, hydrogenated nitrile butadiene rubber (HNBR) as the dispersant with varying acrylonitrile (ACN) content, N-methyl-2-pyrrolidone (NMP) as the solvent, and carbon nanotubes/graphene (CNTs/GRA) as the conductive agent. Several analytical methods, including visualized imaging, solubility parameters, radial distribution function (RDF) analysis, β phase PVDF analysis, near-atom analysis, and potential of mean force (PMF) analysis, were employed to compare the slurry’s characteristics. The results indicate that an increase in ACN content in HNBR improves the miscibility between HNBR and PVDF, while HNBR with low ACN content results in a crystalline structure and phase separation of HNBR and PVDF. Conversely, increasing the ACN content in HNBR has a negative impact, making it a poorer dispersant itself. These findings provide essential insights into effectively regulating the phase behavior, miscibility, and dispersion ability of multi-component slurry systems, thereby enhancing the performance of lithium-ion batteries.
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21 December 2024
Research Article|
December 16 2024
Characterization of interactions in battery slurry via MD simulation: Influence on miscibility, morphology, and dispersion with varying ACN content in HNBR Available to Purchase
Anseong Park
;
Anseong Park
(Conceptualization, Data curation, Formal analysis, Investigation)
1
School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University
, Seoul, Republic of Korea
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Seungtae Kim
;
Seungtae Kim
(Data curation, Formal analysis, Writing – original draft)
1
School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University
, Seoul, Republic of Korea
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Je-Yeon Jung
;
Je-Yeon Jung
(Data curation, Investigation, Validation, Visualization)
1
School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University
, Seoul, Republic of Korea
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WooJin Kim
;
WooJin Kim
(Formal analysis, Investigation)
2
Department of Materials Science and Engineering, Kookmin University
, Seoul, Republic of Korea
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Min Young Seo
;
Min Young Seo
(Formal analysis, Investigation)
3
Department of Materials Science and Engineering, Korea University
, Seoul, Republic of Korea
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Sangdeok Kim
;
Sangdeok Kim
(Formal analysis, Investigation)
1
School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University
, Seoul, Republic of Korea
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Chongyong Nam;
Chongyong Nam
(Formal analysis, Investigation)
1
School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University
, Seoul, Republic of Korea
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Won Bo Lee
;
Won Bo Lee
a)
(Methodology)
1
School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University
, Seoul, Republic of Korea
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YongJoo Kim
YongJoo Kim
b)
(Investigation, Methodology)
3
Department of Materials Science and Engineering, Korea University
, Seoul, Republic of Korea
b)Author to whom correspondence should be addressed: [email protected]
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Anseong Park
1
Seungtae Kim
1
Je-Yeon Jung
1
WooJin Kim
2
Min Young Seo
3
Sangdeok Kim
1
Chongyong Nam
1
Won Bo Lee
1,a)
YongJoo Kim
3,b)
1
School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University
, Seoul, Republic of Korea
2
Department of Materials Science and Engineering, Kookmin University
, Seoul, Republic of Korea
3
Department of Materials Science and Engineering, Korea University
, Seoul, Republic of Korea
b)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 161, 234905 (2024)
Article history
Received:
October 21 2024
Accepted:
November 27 2024
Citation
Anseong Park, Seungtae Kim, Je-Yeon Jung, WooJin Kim, Min Young Seo, Sangdeok Kim, Chongyong Nam, Won Bo Lee, YongJoo Kim; Characterization of interactions in battery slurry via MD simulation: Influence on miscibility, morphology, and dispersion with varying ACN content in HNBR. J. Chem. Phys. 21 December 2024; 161 (23): 234905. https://doi.org/10.1063/5.0244629
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