Characterization of interactions in battery slurry via MD simulation: Influence on miscibility, morphology, and dispersion with varying ACN content in HNBR

Anseong Park; Seungtae Kim; Je-Yeon Jung; WooJin Kim; Min Young Seo; Sangdeok Kim; Chongyong Nam; Won Bo Lee; YongJoo Kim

doi:10.1063/5.0244629

Characterization of interactions in battery slurry via MD simulation: Influence on miscibility, morphology, and dispersion with varying ACN content in HNBR

J Chem Phys. 2024 Dec 21;161(23):234905. doi: 10.1063/5.0244629.

Authors

Anseong Park¹, Seungtae Kim¹, Je-Yeon Jung¹, WooJin Kim², Min Young Seo³, Sangdeok Kim¹, Chongyong Nam¹, Won Bo Lee¹, YongJoo Kim³

Affiliations

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.

PMID: 39679525
DOI: 10.1063/5.0244629

Abstract

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.