2026-09-11T04:56:25Zhttps://riubu.ubu.es/oai/request

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

Gutiérrez Vega, Alberto 271 600 0000-0003-2000-7413 Aparicio Martínez, Santiago 30 600 0000-0001-9996-2426 Pekarovicova, Alexandra f378c54d-a70d-4dbd-bb1d-aba646587947 600 Wu, Qingliu dcc8b7f8-9f01-4569-96cf-bc1af79457b9 600 Atilhan, Mert 51023856-6e72-4667-b27a-fe52e5115d61 600 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. This study is based upon work supported by the U.S. Department of Energy’s Office on Energy Efficiency and Renewable Energy (EERE) under the Advanced Manufacturing Office, Award No. DE-EE0009111. We also acknowledge the European Union NextGenerationEU/PRTR funds. This work was also supported through computational resources and services provided by the Institute for Cyber-Enabled Research at Michigan State University and SCAYLE (Supercomputación Castilla y León, Spain). The statements made herein are solely the responsibility of the authors. application/pdf eng AIP Publishing Journal of Chemical Physics. 2023, V. 159, n. 4, art. 044708 https://doi.org/10.1063/5.0152997 Atribución 4.0 Internacional http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Density functional theory Molecular dynamics Knowledge representation Graphene Carbon based materials Electrolytes Interfacial properties Batteries Polymers Chemical bonding Dinámica molecular Molecular dynamics 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 info:eu-repo/semantics/publishedVersion The Journal of Chemical Physics 159 4 THUMBNAIL 044708_1_5.0152997.pdf.jpg 044708_1_5.0152997.pdf.jpg IM Thumbnail image/jpeg 4779 https://riubu.ubu.es/bitstream/10259/12052/4/044708_1_5.0152997.pdf.jpg a787316633309ac2b900f188814de8da MD5 4 LICENSE license.txt license.txt text/plain; charset=utf-8 998 https://riubu.ubu.es/bitstream/10259/12052/3/license.txt aa90105e1c90a1b4fe810649aa967b7d MD5 3 CC-LICENSE license_rdf license_rdf application/rdf+xml; charset=utf-8 908 https://riubu.ubu.es/bitstream/10259/12052/2/license_rdf 0175ea4a2d4caec4bbcc37e300941108 MD5 2 ORIGINAL 044708_1_5.0152997.pdf 044708_1_5.0152997.pdf application/pdf 24005127 https://riubu.ubu.es/bitstream/10259/12052/1/044708_1_5.0152997.pdf fcab49f5dbfecd312e820d3d4d036311 MD5 1 10259/12052 oai:riubu.ubu.es:10259/12052 2026-09-09 02:05:36.059 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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