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Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water
Abstrakt
In recent years, deep eutectic solvents (DES) and it’s mixture with water have become more and more attention as green solvents used in chemistry. However, there are only a few theoretical studies on the mechanisms of pure DES and DES-water complex formation. Therefore, the structural properties of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water have been investigated by means of Molecular Dynamics simulations. The obtained results indicate that three types of H-bonds exist in the pure DES structures, and all of these interactions play an important role in DES formation. In addition, between hydrogen bond donors (HBDs) and hydrogen bond acceptor (HBA) weaker non-bonded interactions, i.e. van der Waals exist, which also contribute to the formation of stable DES structures and to lower the melting point of DES compared to pure substances. The small addition of water to DES provides the formation of a stable complex, however, a further increase in water content (higher than 50% v/v) provide to the destruction of the most important hydrogen bonds (O–H···Br) in DES structure.
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Autorzy (3)
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Renáta Chromá
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Vasil Andruch prof.
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Pełna treść
- Wersja publikacji
- Accepted albo Published Version
- Licencja
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otwiera się w nowej karcie
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Informacje szczegółowe
- Kategoria:
- Publikacja w czasopiśmie
- Typ:
- artykuły w czasopismach
- Opublikowano w:
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JOURNAL OF MOLECULAR LIQUIDS
nr 338,
ISSN: 0167-7322 - Język:
- angielski
- Rok wydania:
- 2021
- Opis bibliograficzny:
- Makoś-Chełstowska P., Chromá R., Andruch V.: Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water// JOURNAL OF MOLECULAR LIQUIDS -Vol. 338, (2021), s.116676-
- DOI:
- Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1016/j.molliq.2021.116676
- Weryfikacja:
- Politechnika Gdańska
wyświetlono 149 razy
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