Rheological behavior of ionic liquids: Analysis of the H-bond formation by molecular dynamics
| Autor: | Alejandro Estrada-Baltazar, Juan F. J. Alvarado, Florianne Castillo-Borja, E.G. Blanco-Díaz, E.O. Castrejón-González |
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| Rok vydání: | 2017 |
| Předmět: |
Thermodynamics
02 engineering and technology 010402 general chemistry 01 natural sciences Ion Physics::Fluid Dynamics chemistry.chemical_compound Viscosity Molecular dynamics Rheology Computational chemistry Materials Chemistry Newtonian fluid Physical and Theoretical Chemistry Spectroscopy Shear thinning Hydrogen bond 021001 nanoscience & nanotechnology Condensed Matter Physics Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Condensed Matter::Soft Condensed Matter chemistry Ionic liquid 0210 nano-technology |
| Zdroj: | Journal of Molecular Liquids. 242:265-271 |
| ISSN: | 0167-7322 |
| Popis: | Equilibrium and non-equilibrium molecular dynamics simulations were performed with the aim to deepen in the understanding of ionic liquids molecular interactions. Hydrogen bonds (HBs) and the structure of ions for 1-butyl-3-methylimidazolium bis(trifluorometilsulfonil) imide ([bmim][TF2N]) were studied. The SLLOD equation of motion in an NVT ensemble at room conditions were solved to obtain the rheological behavior. The flow curve shows two regions: a first Newtonian plateau and a second shear thinning. We found that HBs play an important role in the shear viscosity for this ionic liquid, since the reduction in viscosity is in proportion to the reduction in the number of HBs. Results for viscosity are in good agreement with those reported experimentally. |
| Databáze: | OpenAIRE |
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