Thermophysical Properties of the Ionic Liquids [EMIM][B(CN)(4)] and [HMIM][B(CN)(4)]

Koller TM, Rausch MH, Ramos J, Schulz P, Wasserscheid P, Economou IG, Fröba AP (2013)

Publication Status: Published

Publication Type: Journal article

Publication year: 2013

Journal

Publisher: American Chemical Society

Book Volume: 117

Pages Range: 8512-8523

DOI: 10.1021/jp400315h

Abstract

In the present study, the thermophysical properties of the tetracyanoborate-based ionic liquids (ILs) 1-ethyl-3-methylimidazolium tetracyanoborate ([EMIM][B(CN)(4)]) and 1-hexyl-3-methylimidazolium tetracyanoborate ([HMIM][B(CN)(4)]) obtained by both experimental methods and molecular dynamics (MD) simulations are presented. Conventional experimental techniques were applied for the determination of refractive index, density, interfacial tension, and self-diffusion coefficients for [HMIM][B(CN)(4)] at atmospheric pressure in the temperature range from 283.15 to 363.15 K. In addition, surface light scattering (SLS) experiments provided accurate viscosity and interfacial tension data. As no complete molecular parametrization was available for the MD simulations of [HMIM][B(CN)(4)], our recently developed united-atom force field for [EMIM] [B(CN)(4)] was partially transferred to the homologous IL [HMIM][B(CN)(4)]. Deviations between our simulated and experimental data for the equilibrium properties are less than +/- 0.3% in the case of density and less than +/- 8% in the case of interfacial tension for both ILs. Furthermore, the calculated and measured data for the transport properties viscosity and self-diffusion coefficient are in good agreement, with deviations of less than +/- 30% over the whole temperature range. In addition to a comparison with the literature, the influence of varying cation chain length on thermophysical properties of [EMIM] [B(CN)(4)] and [HMIM][B(CN)(4)] is discussed.

Authors with CRIS profile

Involved external institutions

Spanish National Research Council / Consejo Superior de Investigaciones Científicas (CSIC) Spain (ES) National Centre for Scientific Research (NCSR) "Demokritos" Greece (GR)

How to cite

APA:

Koller, T.M., Rausch, M.H., Ramos, J., Schulz, P., Wasserscheid, P., Economou, I.G., & Fröba, A.P. (2013). Thermophysical Properties of the Ionic Liquids [EMIM][B(CN)(4)] and [HMIM][B(CN)(4)]. Journal of Physical Chemistry B, 117, 8512-8523. https://doi.org/10.1021/jp400315h

MLA:

Koller, Thomas Manfred, et al. "Thermophysical Properties of the Ionic Liquids [EMIM][B(CN)(4)] and [HMIM][B(CN)(4)]." Journal of Physical Chemistry B 117 (2013): 8512-8523.

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