Effect of increasing the cation chain length on thermodynamic and transport properties of ionic liquids using molecular dynamics

EG Blanco-Diaz and G Gonzalez-Alatorre and FJ Lona-Ramirez and EO Castrejon-Gonzalez, JOURNAL OF MOLECULAR LIQUIDS, 334, 116430 (2021).

DOI: 10.1016/j.molliq.2021.116430

In this study, Molecular Dynamics (MD) simulations are employed to observe the effect of different chain lengths on density, self-diffusion coefficient and viscosity of C(n)mimTF2N ionic liquids (ILs). Both density and self-diffusion coefficient decrease as the chain length increases. The rheological curves show a shear-thinning after Newtonian behavior. The results suggest that viscous thinning is related to the decrease in the number of hydrogen bonds (H-bonds) and the alignment of the alkyl chains in the flow direction. Viscosity values at zero-shear- rate increase as the chain size does. Moreover, the static structure factor indicates anisotropy in systems with cation alkyl chains of 6 and 8 carbon atoms. However, in a 10 carbon atom cation alkyl chain, a more ordering is observed. (C) 2021 Elsevier B.V. All rights reserved.

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