Thermophysical properties of the ionic liquids [EMIM][B(CN)4] and [HMIM][B(CN)4]

Thomas M. Koller, Michael H. Rausch, Javier Ramos, Peter S. Schulz, Peter Wasserscheid, Ioannis Economou, Andreas P. Fröba

Research output: Contribution to journalArticle

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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.

Original languageEnglish
Pages (from-to)8512-8523
Number of pages12
JournalJournal of Physical Chemistry B
Volume117
Issue number28
DOIs
Publication statusPublished - 18 Jul 2013

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Ionic Liquids
Surface Tension
thermophysical properties
Ionic liquids
Surface tension
interfacial tension
Thermodynamic properties
Molecular Dynamics Simulation
Viscosity
Molecular dynamics
diffusion coefficient
liquids
viscosity
molecular dynamics
deviation
Refractometry
Temperature
Atmospheric Pressure
Computer simulation
Chain length

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Koller, T. M., Rausch, M. H., Ramos, J., Schulz, P. S., Wasserscheid, P., Economou, I., & 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(28), 8512-8523. https://doi.org/10.1021/jp400315h

Thermophysical properties of the ionic liquids [EMIM][B(CN)4] and [HMIM][B(CN)4]. / Koller, Thomas M.; Rausch, Michael H.; Ramos, Javier; Schulz, Peter S.; Wasserscheid, Peter; Economou, Ioannis; Fröba, Andreas P.

In: Journal of Physical Chemistry B, Vol. 117, No. 28, 18.07.2013, p. 8512-8523.

Research output: Contribution to journalArticle

Koller, TM, Rausch, MH, Ramos, J, Schulz, PS, Wasserscheid, P, Economou, I & Fröba, AP 2013, 'Thermophysical properties of the ionic liquids [EMIM][B(CN)4] and [HMIM][B(CN)4]', Journal of Physical Chemistry B, vol. 117, no. 28, pp. 8512-8523. https://doi.org/10.1021/jp400315h
Koller, Thomas M. ; Rausch, Michael H. ; Ramos, Javier ; Schulz, Peter S. ; Wasserscheid, Peter ; Economou, Ioannis ; Fröba, Andreas P. / Thermophysical properties of the ionic liquids [EMIM][B(CN)4] and [HMIM][B(CN)4]. In: Journal of Physical Chemistry B. 2013 ; Vol. 117, No. 28. pp. 8512-8523.
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