This title appears in the Scientific Report :
2021
Please use the identifier:
http://hdl.handle.net/2128/30096 in citations.
Please use the identifier: http://dx.doi.org/10.1016/j.molliq.2021.115883 in citations.
Computational study of the structure of ternary ionic liquid/salt/polymer electrolytes based on protic ionic liquids
Computational study of the structure of ternary ionic liquid/salt/polymer electrolytes based on protic ionic liquids
The stability of binary mixtures of several protic ionic liquids (ethylammonium nitrate, ethylammonium acetate and ethylammonium tetrafluoroborate) with polyethylene oxide is studied by means of molecular dynamics simulations. The solubility range is seen to be wider for ethylammonium acetate, and t...
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Personal Name(s): | Otero-Mato, José M. |
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Rivera-Pousa, Alejandro / Montes-Campos, Hadrián / Cabeza, Oscar / Heuer, A. / Diddens, D. / Varela, Luis M. (Corresponding author) | |
Contributing Institute: |
Helmholtz-Institut Münster Ionenleiter für Energiespeicher; IEK-12 |
Published in: | Journal of molecular liquids, 333 (2021) S. 115883 - |
Imprint: |
New York, NY [u.a.]
Elsevier
2021
|
DOI: |
10.1016/j.molliq.2021.115883 |
Document Type: |
Journal Article |
Research Program: |
Fundamentals and Materials |
Link: |
Published on 2021-03-11. Available in OpenAccess from 2023-03-11. |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1016/j.molliq.2021.115883 in citations.
The stability of binary mixtures of several protic ionic liquids (ethylammonium nitrate, ethylammonium acetate and ethylammonium tetrafluoroborate) with polyethylene oxide is studied by means of molecular dynamics simulations. The solubility range is seen to be wider for ethylammonium acetate, and the structure and single-particle dynamics of its ternary mixtures with lithium acetate are then studied. The structure of liquid mixtures of lithium acetate with the ionic liquid is seen to be seldom modified by the addition of the polymer, with very limited hydrogen bonding between the ionic liquid and the polymer taking place. Moreover, lithium is seen to be solvated in the liquid phase forming [Li(ACE)4]−3 tetrahedral complexes irrespective of the presence of the polymer, with very limited binding of metal cations to oxygen atoms in the polymer backbone. Hence, the registered single particle dynamics and lithium transport takes place in practically the same way as in the liquid phase with almost no interference of the polymer, contrarily to previously reported results for other ionic liquids. |