Stability of ion triplets in ionic liquid/lithium salt solutions : insights from implicit and explicit solvent models and molecular dynamics simulations

2015
journal article
article
cris.lastimport.scopus2024-04-27T01:25:14Z
dc.abstract.enBinding energies of ion triplets formed in ionic liquids by Li+ with two anions have been studied using quantum-chemical calculations with implicit and explicit solvent supplemented by molecular dynamics (MD) simulations. Explicit solvent approach confirms variation of solute-ionic liquid interactions at distances up to 2 nm, resulting from structure of solvation shells induced by electric field of the solute. Binding energies computed in explicit solvent and from the polarizable continuum model approach differ largely, even in sign, but relative values generally agree between these two models. Stabilities of ion triplets obtained in quantum-chemical calculations for some systems disagree with MD results; the discrepancy is attributed to the difference between static optimized geometries used in quantum chemical modeling and dynamic structures of triplets in MD simulationspl
dc.affiliationWydział Chemii : Zakład Metod Obliczeniowych Chemiipl
dc.contributor.authorEilmes, Andrzej - 127871 pl
dc.contributor.authorKubisiak, Piotr - 126382 pl
dc.date.accessioned2015-07-03T16:27:34Z
dc.date.available2015-07-03T16:27:34Z
dc.date.issued2015pl
dc.description.number10pl
dc.description.physical751-762pl
dc.description.volume36pl
dc.identifier.doi10.1002/jcc.23853pl
dc.identifier.eissn1096-987Xpl
dc.identifier.issn0192-8651pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/11516
dc.languageengpl
dc.language.containerengpl
dc.rights.licencebez licencji
dc.subject.enionic liquidspl
dc.subject.enexplicit solvent modelpl
dc.subject.enion aggregatespl
dc.subject.encontinuous solventpl
dc.subtypeArticlepl
dc.titleStability of ion triplets in ionic liquid/lithium salt solutions : insights from implicit and explicit solvent models and molecular dynamics simulationspl
dc.title.journalJournal of Computational Chemistrypl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.scopus
2024-04-27T01:25:14Z
dc.abstract.enpl
Binding energies of ion triplets formed in ionic liquids by Li+ with two anions have been studied using quantum-chemical calculations with implicit and explicit solvent supplemented by molecular dynamics (MD) simulations. Explicit solvent approach confirms variation of solute-ionic liquid interactions at distances up to 2 nm, resulting from structure of solvation shells induced by electric field of the solute. Binding energies computed in explicit solvent and from the polarizable continuum model approach differ largely, even in sign, but relative values generally agree between these two models. Stabilities of ion triplets obtained in quantum-chemical calculations for some systems disagree with MD results; the discrepancy is attributed to the difference between static optimized geometries used in quantum chemical modeling and dynamic structures of triplets in MD simulations
dc.affiliationpl
Wydział Chemii : Zakład Metod Obliczeniowych Chemii
dc.contributor.authorpl
Eilmes, Andrzej - 127871
dc.contributor.authorpl
Kubisiak, Piotr - 126382
dc.date.accessioned
2015-07-03T16:27:34Z
dc.date.available
2015-07-03T16:27:34Z
dc.date.issuedpl
2015
dc.description.numberpl
10
dc.description.physicalpl
751-762
dc.description.volumepl
36
dc.identifier.doipl
10.1002/jcc.23853
dc.identifier.eissnpl
1096-987X
dc.identifier.issnpl
0192-8651
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/11516
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights.licence
bez licencji
dc.subject.enpl
ionic liquids
dc.subject.enpl
explicit solvent model
dc.subject.enpl
ion aggregates
dc.subject.enpl
continuous solvent
dc.subtypepl
Article
dc.titlepl
Stability of ion triplets in ionic liquid/lithium salt solutions : insights from implicit and explicit solvent models and molecular dynamics simulations
dc.title.journalpl
Journal of Computational Chemistry
dc.typepl
JournalArticle
dspace.entity.type
Publication

* The migration of download and view statistics prior to the date of April 8, 2024 is in progress.

Views
0
Views per month

No access

No Thumbnail Available