2026-10-30T11:38:52Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/120522026-09-09T00:05:36Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330
Repositorio Institucional de la Universidad de Burgos
author
Gutiérrez Vega, Alberto
author
Aparicio Martínez, Santiago
author
Pekarovicova, Alexandra
author
Wu, Qingliu
author
Atilhan, Mert
2026-09-08T12:25:47Z
2026-09-08T12:25:47Z
2023-07
0021-9606
https://hdl.handle.net/10259/12052
10.1063/5.0152997
1089-7690
This study investigates the behavior of two different mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders, polyvinylpyrrolidone:polyvinylidene difluoride (PVP:PVDF) and polyvinylpyrrolidone:polyacrylic acid (PVP:PAA), at graphene and graphite interfaces using classical molecular dynamics simulations. The aim is to identify the best performing monomer binder blend and carbon-based material for the design of battery-optimized energy devices. The PVP:PAA monomer binder blend and graphite are found to have the best interaction energies, densification upon adsorption, and more ordered structure. The adsorption of both monomer binder blends is strongly guided by the higher affinity of PVP and PAA monomeric molecules for the surfaces compared to PVDF. The structure of adsorbed layers of PVP:PVDF monomer binder blend on graphene and graphite develops more quickly than PVP:PAA, indicating faster kinetics. This study complements a previous density functional theory study recently reported by our group and contributes to a better understanding of the nanoscopic features of relevant interfacial regions involving mixtures of monomers of PVP-based battery binders and different carbon-based materials. The effect of a blend of commonly used monomer binders on carbon-based materials is essential for obtaining tightly bound anode and cathode active materials in lithium-ion batteries, which is crucial for designing battery-optimized energy devices.
eng
Atribución 4.0 Internacional
Density functional theory
Molecular dynamics
Knowledge representation
Graphene
Carbon based materials
Electrolytes
Interfacial properties
Batteries
Polymers
Chemical bonding
Molecular dynamics study on the interfacial properties of mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders on graphene and graphite surfaces
info:eu-repo/semantics/article
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URL
https://riubu.ubu.es/bitstream/10259/12052/1/044708_1_5.0152997.pdf
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application/pdf
044708_1_5.0152997.pdf