Confined ionic liquids films under shear: The importance of the chemical nature of the solid surface

Autor(es)

Bernardino, Kalil ; Ribeiro, Mauro C. C.

• Tipo de documento: Artigo Científico
• Fonte: Journal of Chemical Physics; v. 158, n. 9, p. 14-pg., 2023-03-07.

Resumo

Ionic liquids have generated interest in applications as lubricants and as additives to conventional lubricants due to their unique physical properties. In these applications, the liquid thin film can be subjected simultaneously to extremely high shear and loads in addition to nanoconfinement effects. Here, we use molecular dynamics simulations with a coarse-grained model to study a nanometric film of an ionic liquid confined between two planar solid surfaces both at equilibrium and at several shear rates. The strength of the interaction between the solid surface and the ions was changed by simulating three different surfaces with enhanced interactions with different ions. The increase in the interaction with either the cation or the anion leads to the formation of a solid-like layer that moves alongside the substrates; however, this layer can exhibit different structures and stability. An increase in the interaction with the high symmetry anion produces a more regular structure that is more resistant to the effects of shear and viscous heating. Two definitions were proposed and used for the calculation of the viscosity: a local definition based on the microscopic characteristics of the liquid and an engineering definition based on the forces measured at the solid surfaces, with the former displaying a correlation with the layered structure induced by the surfaces. Because of the shear thinning behavior of the ionic liquids as well as the temperature rise brought on by viscous heating, both the engineering and the local viscosities decrease as the shear rate increases. (AU)

• Processo FAPESP: 17/12063-8 - Dinâmica molecular de não-equilíbrio de líquidos iônicos
• Beneficiário: Kalil Bernardino
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 19/04785-9 - Estudo por dinâmica molecular do efeito da flexibilidade sobre o ponto de fusão de líquidos iônicos
• Beneficiário: Kalil Bernardino
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado
• Processo FAPESP: 16/21070-5 - Espectroscopia vibracional com resolução espacial
• Beneficiário: Mauro Carlos Costa Ribeiro
• Modalidade de apoio: Auxílio à Pesquisa - Temático