Molecular level insight on thermal stability of ionic liquids
Final Report Abstract
Salts that are liquid at room temperature, so-called Ionic Liquids (ILs), are environmentally friendly solvents and foster a sustainable chemical industry. The many combinations of available ions allow to tailor ILs to their task. Unfortunately, these solvents decompose over longer times, by often unknown reactions to often unknown products. This in turn limits their promising applicability. The project “Molecular level insight on thermal stability of ionic liquids” approaches this problem both from an experimental and a computational side. We induce decomposition of very small samples in sealed pans by different heating rates to study isolated reactions. Collaboration with other partners from Rostock and Aachen universities enabled spectroscopic analyses. We could also observe decomposition reactions in simulation boxes and apply highly accurate quantum chemical calculations to predict individual reaction rates. The methods developed in this project can also help to study further aging processes and solvents.
Publications
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Fast scanning calorimetry: Sublimation thermodynamics of low volatile and thermally unstable compounds. Thermochimica Acta, 676, 249-262.
Abdelaziz, A.; Zaitsau, D.H.; Buzyurov, A.; Minakov, A.A.; Verevkin, S.P. & Schick, C.
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Heat capacity and decomposition of rimantadine hydrochloride. Thermochimica Acta, 686, 178538.
Bazyleva, Ala; Paulechka, Eugene; Zaitsau, Dzmitry H.; Blokhin, Andrey V. & Kabo, Gennady J.
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Paving the way to solubility through volatility: Thermodynamics of imidazolium-based ionic liquids of the type [CnC1Im][I]. Fluid Phase Equilibria, 522, 112767.
Zaitsau, Dzmitry H.; Siewert, Riko; Pimerzin, Andrey A.; Bülow, Mark; Held, Christoph; Loor, Manuel; Schulz, Stephan & Verevkin, Sergey P.
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The study of decomposition of 1-ethyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide by using Termogravimetry: Dissecting vaporization and decomposition of ILs. Journal of Molecular Liquids, 313, 113507.
Zaitsau, Dzmitry H. & Abdelaziz, Amir
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Extremely Low Vapor‐Pressure Data as Access to PC‐SAFT Parameter Estimation for Ionic Liquids and Modeling of Precursor Solubility in Ionic Liquids. ChemistryOpen, 10(2), 216-226.
Bülow, Mark; Greive, Moritz; Zaitsau, Dzmitry H.; Verevkin, Sergey P. & Held, Christoph
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From volatility to solubility: Thermodynamics of imidazolium-based ionic liquids containing chloride and bromide anions. Journal of Molecular Liquids, 323, 114998.
Zaitsau, Dzmitry H.; Siewert, Riko; Pimerzin, Andrey A.; Bülow, Mark; Held, Christoph; Loor, Manuel; Schulz, Stephan & Verevkin, Sergey P.
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Aprotic Ionic Liquids: A Framework for Predicting Vaporization Thermodynamics. Molecules, 27(7), 2321.
Verevkin, Sergey P.; Zaitsau, Dzmitry H. & Ludwig, Ralf
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Completely Computational Model Setup for Spectroscopic Techniques: The Ab Initio Molecular Dynamics Indirect Hard Modeling Approach. The Journal of Physical Chemistry A, 126(18), 2845-2853.
Wöhl, Justus; Kopp, Wassja A.; Yevlakhovych, Iryna; Bahr, Leo; Koß, Hans-Jürgen & Leonhard, Kai
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Vaporization Thermodynamics of Pyrrolidinium, Pyridinium, and Imidazolium-Based Ionic Liquids Bearing the Bis(fluorosulfonyl)imide [FSI] and the Bis(trifluoromethylsulfonyl)imide [NTf2] Anions. International Journal of Thermophysics, 43(2).
Zaitsau, Dzmitry H. & Verevkin, Sergey P.
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Thermal decomposition of 1-ethyl-3-methylimidazolium acetate. American Chemical Society (ACS).
Zaitsau, Dzmitry; Papusha, Maxim; Kopp, Wassja & Leonhard, Kai
