Wyszukiwarka
Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
Abstrakt
ACCEPTED MAIonic liquids (ILs) have attracted much attention for their unique physicochemical properties, which can be designed as needed by altering the ion combinations. Besides experimental work, numerous computational studies have been concerned with prediction of physical properties of ILs. The results of molecular dynamics simulations of ILs depend strongly on the proper force field parameterization. Classical force fields and the force fields designed specifically for ILs have been found to yield diffusion coefficients, that are too low for the liquid state. This has been attributed to the lack of electronic polarizability in the most force fields. One simple solution to this problem has been uniform by scaling down of the partial charges of all ions. In this work we investigated the influence of the charge scaling, the size of the simulated system and the temperature factor on calculated density, radial distribution function and the diffusion coefficients of the cation and anion of two methylpyridinium based ionic liquids: 1-butyl-4-methylpyridinium tetrafluoroborate ([b4mpy][BF4]) and 1-butyl-4-methylpyridinium chloride ([b4mpy][Cl]). We show that the parameterization is the key for a proper reproduction of the diffusion coefficient and as a consequence the melting temperature and ionic conductivity. We were also able to get some structural informations on the cation-anion relationships in the investigated ILs.
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Autorzy (4)
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Aleksandra Bielicka-giełdoń dr
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Pełna treść
- Wersja publikacji
- Accepted albo Published Version
- DOI:
- Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1016/j.molliq.2016.11.087
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Informacje szczegółowe
- Kategoria:
- Publikacja w czasopiśmie
- Typ:
- artykuł w czasopiśmie wyróżnionym w JCR
- Opublikowano w:
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JOURNAL OF MOLECULAR LIQUIDS
nr 225,
strony 467 - 474,
ISSN: 0167-7322 - Język:
- angielski
- Rok wydania:
- 2017
- Opis bibliograficzny:
- Giełdoń A., Bobrowski M., Bielicka-Giełdoń, A., Czaplewski C.: Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids// JOURNAL OF MOLECULAR LIQUIDS. -Vol. 225, (2017), s.467-474
- DOI:
- Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1016/j.molliq.2016.11.087
- Weryfikacja:
- Politechnika Gdańska
wyświetlono 155 razy
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