elib
DLR-Header
DLR-Logo -> http://www.dlr.de
DLR Portal Home | Impressum | Datenschutz | Kontakt | English
Schriftgröße: [-] Text [+]

Continuum Modeling of Ionic Liquids: A Theory Based Approach For Bulk and Interface

Schammer, Max und Latz, Arnulf und Horstmann, Birger (2022) Continuum Modeling of Ionic Liquids: A Theory Based Approach For Bulk and Interface. 28th EUCHEM conference on Molten Salts & Ionic Liquids (Euchemsil 2022), 2022-06-05 - 2022-06-10, Patras, Griechenland.

[img] PDF
247kB

Kurzfassung

Theoretical studies and simulations are efficient means for the evaluation of materials and for improving the design of electrochemical devices. Here, we present a thermodynamically consistent transport theory of ionic liquids (ILs). Our approach offers a holistic framework for the description of IL-electrolytes in the bulk phase and near electrified interfaces, thus spanning a wide range of length-scales from cell-level (micrometers) to microscopic interactions (nanometers). The continuum theory is based on rigorous physical assumptions and provides coupled transport equations for ions, charge and heat, well-proved for lithium batteries [1]. Upon this framework we model a zinc-ion battery with a mixture of ionic liquid and water as electrolyte, described experimentally in [2]. This battery is simulated along one dimension and good agreement with the experimental observations is found (see Fig., left). We address the peculiar reference-dependence of the transport parameters using mass conservation and taking convection into account. Integration of the particle nature of the medium into our theory leads to overscreening of neat ILs near electrified interfaces (see Fig., right). Recently, we examined the influence of a minor additive species (Ag[TFSA]) on the interfacial structure of Pyr[TFSA] in a joint experimental/theoretical study [3]. The results are validated by comparison with AFM-measurements. All theoretical predictions are in good agreement with experimental observations. Finally, we elucidate the numerical results by an analytical investigation, which reveals the influence of temperature and particle size on the interfacial structure. Thereby, we predict the emergence of three distinct phases of pure decay, damped-/ and undamped-oscillatory profile.

elib-URL des Eintrags:https://elib.dlr.de/190001/
Dokumentart:Konferenzbeitrag (Vortrag)
Titel:Continuum Modeling of Ionic Liquids: A Theory Based Approach For Bulk and Interface
Autoren:
AutorenInstitution oder E-Mail-AdresseAutoren-ORCID-iDORCID Put Code
Schammer, MaxMax.Schammer (at) dlr.dehttps://orcid.org/0000-0002-9598-8343NICHT SPEZIFIZIERT
Latz, Arnulfarnulf.latz (at) dlr.dehttps://orcid.org/0000-0003-1449-8172NICHT SPEZIFIZIERT
Horstmann, Birgerbirger.horstmann (at) dlr.dehttps://orcid.org/0000-0002-1500-0578NICHT SPEZIFIZIERT
Datum:2022
Referierte Publikation:Ja
Open Access:Ja
Gold Open Access:Nein
In SCOPUS:Nein
In ISI Web of Science:Nein
Status:veröffentlicht
Stichwörter:ionic liquids, electrolytes, modeling, interface, overscreening, transport theory
Veranstaltungstitel:28th EUCHEM conference on Molten Salts & Ionic Liquids (Euchemsil 2022)
Veranstaltungsort:Patras, Griechenland
Veranstaltungsart:internationale Konferenz
Veranstaltungsbeginn:5 Juni 2022
Veranstaltungsende:10 Juni 2022
HGF - Forschungsbereich:Luftfahrt, Raumfahrt und Verkehr
HGF - Programm:Verkehr
HGF - Programmthema:Verkehrssystem
DLR - Schwerpunkt:Verkehr
DLR - Forschungsgebiet:V VS - Verkehrssystem
DLR - Teilgebiet (Projekt, Vorhaben):V - Energie und Verkehr (alt)
Standort: Ulm
Institute & Einrichtungen:Institut für Technische Thermodynamik > Computergestützte Elektrochemie
Hinterlegt von: Schammer, Max
Hinterlegt am:18 Nov 2022 12:40
Letzte Änderung:12 Jun 2024 13:53

Nur für Mitarbeiter des Archivs: Kontrollseite des Eintrags

Blättern
Suchen
Hilfe & Kontakt
Informationen
electronic library verwendet EPrints 3.3.12
Gestaltung Webseite und Datenbank: Copyright © Deutsches Zentrum für Luft- und Raumfahrt (DLR). Alle Rechte vorbehalten.