Thermophysical Properties of Homologous Tetracyanoborate-Based Ionic Liquids Using Experiments and Molecular Dynamics Simulations

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

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Thermophysical properties of low-viscosity ionic liquids (ILs) based on the tetracyanoborate ([B(CN)4]-) anion carrying a homologous series of 1-alkyl-3-methylimidazolium ([AMIM]+) cations [EMIM]+ (ethyl), [BMIM]+ (butyl), [HMIM]+ (hexyl), [OMIM]+ (octyl), and [DMIM]+ (decyl) were investigated by experimental methods and molecular dynamics (MD) simulations at atmospheric pressure and various temperatures. Spectroscopic methods based on nuclear magnetic resonance and surface light scattering were applied to measure the ion self-diffusion coefficients and dynamic viscosity, respectively. In terms of MD simulations, a nonpolarizable molecular model for [EMIM][B(CN)4] developed by optimization to experimental data was transferred to the other homologous ILs. For the appropriate description of the inter- and intramolecular interactions, precise and approximate force fields (FFs) were tested regarding their transferability within the homologous IL series, aiming at reducing the computational effort in molecular simulations. It is shown that at comparable simulated and experimental densities, the calculated and measured data for viscosity and self-diffusion coefficients of the ILs agree well mostly within combined uncertainties, but deviate stronger for longer-chained ILs using an overly coarse FF model. For the [B(CN)4]--based ILs studied, a comparison with literature data, the influence of varying alkyl chain length in the cation on their structural and thermophysical properties, and a correlation between self-diffusivity and viscosity are discussed.

Original languageEnglish
Pages (from-to)4145-4157
Number of pages13
JournalJournal of Physical Chemistry B
Volume121
Issue number16
DOIs
Publication statusPublished - 27 Apr 2017

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Ionic Liquids
thermophysical properties
Molecular Dynamics Simulation
Ionic liquids
Molecular dynamics
Thermodynamic properties
molecular dynamics
Viscosity
Computer simulation
liquids
viscosity
simulation
Experiments
field theory (physics)
Cations
diffusion coefficient
Positive ions
Genetic Databases
cations
Molecular Models

ASJC Scopus subject areas

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

Cite this

Thermophysical Properties of Homologous Tetracyanoborate-Based Ionic Liquids Using Experiments and Molecular Dynamics Simulations. / Koller, Thomas M.; Ramos, Javier; Schulz, Peter S.; Economou, Ioannis; Rausch, Michael H.; Fröba, Andreas P.

In: Journal of Physical Chemistry B, Vol. 121, No. 16, 27.04.2017, p. 4145-4157.

Research output: Contribution to journalArticle

Koller, Thomas M. ; Ramos, Javier ; Schulz, Peter S. ; Economou, Ioannis ; Rausch, Michael H. ; Fröba, Andreas P. / Thermophysical Properties of Homologous Tetracyanoborate-Based Ionic Liquids Using Experiments and Molecular Dynamics Simulations. In: Journal of Physical Chemistry B. 2017 ; Vol. 121, No. 16. pp. 4145-4157.
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