Simulating the vibrational spectra of ionic liquid systems

1-Ethyl-3-methylimidazolium acetate and its mixtures

Martin Thomas, Martin Brehm, Oldamur Hollóczki, Zsolt Kelemen, L. Nyulászi, T. Pasinszki, Barbara Kirchner

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

The vibrational spectra of the ionic liquid 1-ethyl-3-methylimidazolium acetate and its mixtures with water and carbon dioxide are calculated using ab initio molecular dynamics simulations, and the results are compared to experimental data. The new implementation of a normal coordinate analysis in the trajectory analyzer TRAVIS is used to assign the experimentally observed bands to specific molecular vibrations. The applied computational approaches prove to be particularly suitable for the modeling of bulk phase effects on vibrational spectra, which are highly important for the discussion of the microscopic structure in systems with a strong dynamic network of intermolecular interactions, such as ionic liquids.

Original languageEnglish
Article number024510
JournalThe Journal of Chemical Physics
Volume141
Issue number2
DOIs
Publication statusPublished - Jul 14 2014

Fingerprint

Ionic Liquids
Vibrational spectra
vibrational spectra
acetates
Molecular vibrations
liquids
dioxides
Carbon Dioxide
Molecular dynamics
carbon dioxide
analyzers
Trajectories
trajectories
molecular dynamics
vibration
Water
Computer simulation
water
simulation
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Simulating the vibrational spectra of ionic liquid systems : 1-Ethyl-3-methylimidazolium acetate and its mixtures. / Thomas, Martin; Brehm, Martin; Hollóczki, Oldamur; Kelemen, Zsolt; Nyulászi, L.; Pasinszki, T.; Kirchner, Barbara.

In: The Journal of Chemical Physics, Vol. 141, No. 2, 024510, 14.07.2014.

Research output: Contribution to journalArticle

Thomas, Martin ; Brehm, Martin ; Hollóczki, Oldamur ; Kelemen, Zsolt ; Nyulászi, L. ; Pasinszki, T. ; Kirchner, Barbara. / Simulating the vibrational spectra of ionic liquid systems : 1-Ethyl-3-methylimidazolium acetate and its mixtures. In: The Journal of Chemical Physics. 2014 ; Vol. 141, No. 2.
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