Kloth, Sebastian ; Bernhardt, Marvin P. ; Vegt, Nico F. A. van der ; Vogel, Michael (2021)
Coarse-grained model of a nanoscale-segregated ionic liquid for simulations of low-temperature structure and dynamics.
In: Journal of Physics: Condensed Matter, 2021, 33 (20)
doi: 10.26083/tuprints-00019338
Artikel, Zweitveröffentlichung, Verlagsversion
 | Es ist eine neuere Version dieses Eintrags verfügbar. |
Kurzbeschreibung (Abstract)
We perform molecular dynamics simulations to study the structure and dynamics of the ionic liquid [Omim][TFSI] in a broad temperature range. A particular focus is the progressing nanoscale segregation into polar and nonpolar regions upon cooling. As this analysis requires simulations of large systems for long times, we use the iterative Boltzmann inversion method to develop a new coarse-grained (CG) model from a successful all-atom (AA) model.We show that the properties are similar for both levels of description at room temperature, while the CG model shows stronger nanoscale segregation and faster diffusion dynamics than its AA counterpart at low temperatures. Exploiting these features of the CG model, we find that the characteristic length scale of the structural inhomogeneity nearly doubles to ∼3 nm when the temperature is decreased to about 200 K. Moreover, we observe that the nanoscale segregation is characterized by a bicontinuous morphology. In worm-like nonpolar regions, the ends of the octyl rests of the cations preferentially aggregate in the centers, while the other parts of the alkyl chains tend to be aligned parallel on a next-neighbor level and point outward, allowing for an integration of the imidazolium head groups of the cations into polar regions together with the anions, resembling to some degree the molecular arrangement in cylindrical micelles.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2021 |
| Autor(en): | Kloth, Sebastian ; Bernhardt, Marvin P. ; Vegt, Nico F. A. van der ; Vogel, Michael |
| Art des Eintrags: | Zweitveröffentlichung |
| Titel: | Coarse-grained model of a nanoscale-segregated ionic liquid for simulations of low-temperature structure and dynamics |
| Sprache: | Englisch |
| Publikationsjahr: | 2021 |
| Publikationsdatum der Erstveröffentlichung: | 2021 |
| Verlag: | IOP Publishing |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Journal of Physics: Condensed Matter |
| Jahrgang/Volume einer Zeitschrift: | 33 |
| (Heft-)Nummer: | 20 |
| Kollation: | 11 Seiten |
| DOI: | 10.26083/tuprints-00019338 |
| URL / URN: | https://tuprints.ulb.tu-darmstadt.de/19338 |
| Zugehörige Links: | |
| Herkunft: | Zweitveröffentlichung aus gefördertem Golden Open Access |
| Kurzbeschreibung (Abstract): | We perform molecular dynamics simulations to study the structure and dynamics of the ionic liquid [Omim][TFSI] in a broad temperature range. A particular focus is the progressing nanoscale segregation into polar and nonpolar regions upon cooling. As this analysis requires simulations of large systems for long times, we use the iterative Boltzmann inversion method to develop a new coarse-grained (CG) model from a successful all-atom (AA) model.We show that the properties are similar for both levels of description at room temperature, while the CG model shows stronger nanoscale segregation and faster diffusion dynamics than its AA counterpart at low temperatures. Exploiting these features of the CG model, we find that the characteristic length scale of the structural inhomogeneity nearly doubles to ∼3 nm when the temperature is decreased to about 200 K. Moreover, we observe that the nanoscale segregation is characterized by a bicontinuous morphology. In worm-like nonpolar regions, the ends of the octyl rests of the cations preferentially aggregate in the centers, while the other parts of the alkyl chains tend to be aligned parallel on a next-neighbor level and point outward, allowing for an integration of the imidazolium head groups of the cations into polar regions together with the anions, resembling to some degree the molecular arrangement in cylindrical micelles. |
| Status: | Verlagsversion |
| URN: | urn:nbn:de:tuda-tuprints-193385 |
| Zusätzliche Informationen: | Keywords: ionic liquids, molecular dynamics simulations, coarse-grained models |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 500 Naturwissenschaften und Mathematik > 530 Physik |
| Fachbereich(e)/-gebiet(e): | 05 Fachbereich Physik 05 Fachbereich Physik > Institut für Physik Kondensierter Materie (IPKM) |
| Hinterlegungsdatum: | 24 Aug 2021 07:10 |
| Letzte Änderung: | 01 Sep 2021 10:43 |
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| Suche nach Titel in: | TUfind oder in Google |
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- Coarse-grained model of a nanoscale-segregated ionic liquid for simulations of low-temperature structure and dynamics. (deposited 24 Aug 2021 07:10) [Gegenwärtig angezeigt]
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