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

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autor(en): Koller TM, Rausch MH, Ramos J, Schulz P, Wasserscheid P, Economou IG, Fröba AP
Zeitschrift: Journal of Physical Chemistry B
Verlag: American Chemical Society
Jahr der Veröffentlichung: 2013
Band: 117
Seitenbereich: 8512-8523
ISSN: 1520-6106
eISSN: 1520-5207


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.



FAU-Autoren / FAU-Herausgeber

Fröba, Andreas Paul Prof. Dr.-Ing.
Professur für Advanced Optical Technologies - Thermophysical Properties
Koller, Thomas Manfred Dr.-Ing.
Professur für Advanced Optical Technologies - Thermophysical Properties
Rausch, Michael Heinrich Dr.-Ing.
Professur für Advanced Optical Technologies - Thermophysical Properties
Schulz, Peter Dr.
Lehrstuhl für Chemische Reaktionstechnik
Wasserscheid, Peter Prof. Dr.
Lehrstuhl für Chemische Reaktionstechnik


Autor(en) der externen Einrichtung(en)
National Centre for Scientific Research (NCSR) "Demokritos"
Spanish National Research Council / Consejo Superior de Investigaciones Científicas (CSIC)


Zitierweisen

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://dx.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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Zuletzt aktualisiert 2018-08-07 um 23:23