2026-10-30T14:45:35Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/120522026-09-09T00:05:36Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330

00925njm 22002777a 4500 dc Gutiérrez Vega, Alberto author Aparicio Martínez, Santiago author Pekarovicova, Alexandra author Wu, Qingliu author Atilhan, Mert author 2023-07 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. 0021-9606 https://hdl.handle.net/10259/12052 10.1063/5.0152997 1089-7690 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