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Quantum-chemical and molecular dynamics study of M^{+} [TOTO]^{-} (M = Li, Na, K) ionic liquids

Quantum-chemical and molecular dynamics study of ...

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dc.contributor.author Eilmes, Andrzej [SAP11015606] pl
dc.contributor.author Kubisiak, Piotr [SAP14000691] pl
dc.date.accessioned 2015-06-09T06:27:58Z
dc.date.available 2015-06-09T06:27:58Z
dc.date.issued 2013 pl
dc.identifier.issn 1520-6106 pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/9044
dc.language eng pl
dc.title Quantum-chemical and molecular dynamics study of M^{+} [TOTO]^{-} (M = Li, Na, K) ionic liquids pl
dc.type JournalArticle pl
dc.description.physical 12583-12592 pl
dc.abstract.en Quantum-chemical calculations and classical molecular dynamics simulations with the Optimized Potentials for Liquid Simulations-All Atom (OPLS-AA) force fi eld are presented for ionic liquids based on 2,5,8,11-tetraoxatridecan- 13-oate anion (TOTO) and alkali cations (Li, Na, K). Complexation energies decrease with increasing cation radius from Li to K. Cation interactions with carboxylate oxygen atoms are preferred over complexation to ether oxygens. Cross-linking occurs in the structure of the liquid because of interactions of multiple metal ions with carboxylate oxygen atoms from multiple TOTO anions. Anticorrelated motion of ions of the same charge is an important factor decreasing conductivity of the liquid. Results of modeling agree with available experimental data for Na-TOTO. pl
dc.description.volume 117 pl
dc.description.number 41 pl
dc.identifier.doi 10.1021/jp4070449 pl
dc.identifier.eissn 1520-5207 pl
dc.title.journal The Journal of Physical Chemistry. B pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Metod Obliczeniowych Chemii pl
dc.subtype Article pl
dc.rights.original bez licencji pl
.pointsMNiSW [2013 A]: 30

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