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

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autor(en): Koller TM, Ramos J, Schulz P, Economou IG, Rausch MH, Fröba AP
Zeitschrift: Journal of Physical Chemistry B
Verlag: AMER CHEMICAL SOC
Jahr der Veröffentlichung: 2017
Band: 121
Heftnummer: 16
Seitenbereich: 4145-4157
ISSN: 1520-6106
eISSN: 1520-5207
Sprache: Englisch


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), [HMIIVI](+) (hexyl), [OMIM]F (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 nonpolaritable 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 tntratnolecular 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 Its 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.



FAU-Autoren / FAU-Herausgeber

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


Zusätzliche Organisationseinheit(en)
Erlangen Graduate School in Advanced Optical Technologies


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., Ramos, J., Schulz, P., Economou, I.G., Rausch, M.H., & Fröba, A.P. (2017). Thermophysical Properties of Homologous Tetracyanoborate-Based Ionic Liquids Using Experiments and Molecular Dynamics Simulations. Journal of Physical Chemistry B, 121(16), 4145-4157. https://dx.doi.org/10.1021/acs.jpcb.6b12929

MLA:
Koller, Thomas Manfred, et al. "Thermophysical Properties of Homologous Tetracyanoborate-Based Ionic Liquids Using Experiments and Molecular Dynamics Simulations." Journal of Physical Chemistry B 121.16 (2017): 4145-4157.

BibTeX: 

Zuletzt aktualisiert 2018-11-08 um 02:27