Carbon dioxide in an ionic liquid: Structural and rotational dynamics

Giammanco, Chiara H.; Kramer, Patrick L.; Yamada, Steven A.; Nishida, Jun; Tamimi, Amr; Fayer, Michael D.

doi:10.1063/1.4943390

Title: Carbon dioxide in an ionic liquid: Structural and rotational dynamics

Journal Article · Fri Mar 11 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4943390· OSTI ID:1468530

^[1];

^[1]; Yamada, Steven A. ^[1]; Nishida, Jun ^[1];

^[1]; Fayer, Michael D. ^[1]

Stanford Univ., CA (United States). Dept. of Chemistry

Ionic liquids (ILs), which have widely tunable structural motifs and intermolecular interactions with solutes, have been proposed as possible carbon capture media. In order to inform the choice of an optimal ionic liquid system, it can be useful to understand the details of dynamics and interactions on fundamental time scales (femtoseconds to picoseconds) of dissolved gases, particularly carbon dioxide (CO₂), within the complex solvation structures present in these uniquely organized materials. The rotational and local structural fluctuation dynamics of CO₂ in the room temperature ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EmimNTf2) were investigated by using ultrafast infrared spectroscopy to interrogate the CO₂ asymmetric stretch. Polarization-selective pump probe measurements yielded the orientational correlation function of the CO₂ vibrational transition dipole. It was found that reorientation of the carbon dioxide occurs on 3 time scales: 0.91 ± 0.03, 8.3 ± 0.1, 54 ± 1 ps. The initial two are attributed to restricted wobbling motions originating from a gating of CO₂ motions by the IL cations and anions. The final (slowest) decay corresponds to complete orientational randomization. Two-dimensional infrared vibrational echo (2D IR) spectroscopy provided information on structural rearrangements, which cause spectral diffusion, through the time dependence of the 2D line shape. Analysis of the time-dependent 2D IR spectra yields the frequency-frequency correlation function (FFCF). Polarization-selective 2D IR experiments conducted on the CO₂ asymmetric stretch in the parallel- and perpendicular-pumped geometries yield significantly different FFCFs due to a phenomenon known as reorientation-induced spectral diffusion (RISD), revealing strong vector interactions with the liquid structures that evolve slowly on the (independently measured) rotation time scales. To separate the RISD contribution to the FFCF from the structural spectral diffusion contribution, the previously developed first order Stark effect RISD model is reformulated to describe the second order (quadratic) Stark effect—the first order Stark effect vanishes because CO₂ does not have a permanent dipole moment. Through this analysis, we characterize the structural fluctuations of CO₂ in the ionic liquid solvation environment, which separate into magnitude-only and combined magnitude and directional correlations of the liquid’s time dependent electric field. This new methodology will enable highly incisive comparisons between CO₂ dynamics in a variety of ionic liquid systems.

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Research Organization:: Stanford Univ., CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; US Air Force Office of Scientific Research (AFOSR)

Grant/Contract Number:: FG03-84ER13251; FA9550-16-1-0104

OSTI ID:: 1468530

Alternate ID(s):: OSTI ID: 1241420

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 10; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 48 works

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Title: Carbon dioxide in an ionic liquid: Structural and rotational dynamics

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