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Eilmes A, Kubisiak P. Li(+)-Oligoglyme Association in the Presence of Ionic Liquid Studied by Molecular Dynamics and Explicit or Implicit Solvent Model. J Phys Chem B. 2015;119(35):11708-20doi: 10.1021/acs.jpcb.5b05705.
Eilmes, A., & Kubisiak, P. (2015). Li(+)-Oligoglyme Association in the Presence of Ionic Liquid Studied by Molecular Dynamics and Explicit or Implicit Solvent Model. The journal of physical chemistry. B, 119(35), 11708-20. https://doi.org/10.1021/acs.jpcb.5b05705
Eilmes, Andrzej, and Kubisiak, Piotr. "Li(+)-Oligoglyme Association in the Presence of Ionic Liquid Studied by Molecular Dynamics and Explicit or Implicit Solvent Model." The journal of physical chemistry. B vol. 119,35 (2015): 11708-20. doi: https://doi.org/10.1021/acs.jpcb.5b05705
Eilmes A, Kubisiak P. Li(+)-Oligoglyme Association in the Presence of Ionic Liquid Studied by Molecular Dynamics and Explicit or Implicit Solvent Model. J Phys Chem B. 2015 Sep 03;119(35):11708-20. doi: 10.1021/acs.jpcb.5b05705. Epub 2015 Aug 13. PMID: 26244641.
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J Phys Chem B. 2015 Sep 03;119(35):11708-20. doi: 10.1021/acs.jpcb.5b05705. Epub 2015 Aug 13.

Li(+)-Oligoglyme Association in the Presence of Ionic Liquid Studied by Molecular Dynamics and Explicit or Implicit Solvent Model.

The journal of physical chemistry. B

Andrzej Eilmes, Piotr Kubisiak

Affiliations

  1. Faculty of Chemistry, Jagiellonian University , Ingardena 3, 30-060 Kraków, Poland.

PMID: 26244641 DOI: 10.1021/acs.jpcb.5b05705

Abstract

Molecular dynamics simulations have been applied to study properties of ternary oligoglyme/ionic liquid/lithium salt electrolytes. Different types of lithium coordination and phase behavior have been observed depending on the liquid/salt anion: from full phase separation and Li(+) coordination exclusively to anions in systems with BF4(-) to rather homogeneous systems and prevailing Li(+)-hexaglyme coordination for FSI(-) or B(CN)4(-) anion. Observed structural properties have been successfully correlated to the binding energies of Li(+)-glyme complexes in solution calculated within an explicit solvent model. Conversely, an implicit solvent approach has failed to predict differences between electrolytes based on different ionic liquids.

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