Thermodynamic and transport properties of 1-allyl-3-methylimidazolium bis(trifluromethylsulfonyl)imide+1-propanol liquid mixtures: A Molecular Dynamics study

In this work, densities, self-diffusion coefficients, viscosities of the mixture 1-allyl-3-methylimidazolium bis(trifluromethylsulfonyl)imide ionic liquid (IL) + 1-propanol are calculated from Molecular Dynamics and compared with measured experimental data. A molecular model of the IL is proposed and corroborated by calculating excess volume and shear viscosity of the mixtures in the whole composition range. Simulation results are in very good agreement to experimental data, showing that the proposed molecular model reproduces adequately the density and viscosity of the binary mixture. The excess molar volume behavior is qualitatively similar to the one calculated from the experimental densities. The difference is due to the differences between calculated densities from Molecular Dynamics and experimental values. Additionally, the number of H-bonds is calculated to explain the intermolecular behavior of the mixture. (C) 2019 Elsevier B.V. All rights reserved.