About: Coarse-grained simulations of an ionic liquid-based capacitor: II. Asymmetry in ion shape and charge localization

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About: Coarse-grained simulations of an ionic liquid-based capacitor: II. Asymmetry in ion shape and charge localization Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://iopscience.iop.org/0953-8984/26/28/284114/pdf/0953-8984_26_28_284114.pdf
Description	In this work, which is a continuation of part I, we introduce a primitive model for an ionic liquid (IL) that can account for the planar shape of cations typical for ILs like imidazolium. The model consists of a spherical anion and a triangular cation consisting of three spheres, where one or all three vertices of the triangle can carry electric charge. We use molecular dynamics simulations to study the differential capacitance C-d of an ionic liquid confined between two planar electrodes. Our goal is to elucidate the complex dependence of C-d on the electrode potential U in terms of simple entities such as the shape and charge distribution of the ions. For this purpose, we compare the results from the current model to the results based on the models with spherical cations that possess asymmetry in ion valence and shape that were analyzed in detail in part I of this work. We show that the various possible stackings of the triangles near the cathode lead to noticeable new features in C-d(U) as compared to the spherical models. Different distributions of charges on the triangle lead to different preferred orientations of the cations near the cathode that are moreover potential dependent. In this work, which is a continuation of part I, we introduce a primitive model for an ionic liquid (IL) that can account for the planar shape of cations typical for ILs like imidazolium. The model consists of a spherical anion and a triangular cation consisting of three spheres, where one or all three vertices of the triangle can carry electric charge. We use molecular dynamics simulations to study the differential capacitance C-d of an ionic liquid confined between two planar electrodes. Our goal is to elucidate the complex dependence of C-d on the electrode potential U in terms of simple entities such as the shape and charge distribution of the ions. For this purpose, we compare the results from the current model to the results based on the models with spherical cations that possess asymmetry in ion valence and shape that were analyzed in detail in part I of this work. We show that the various possible stackings of the triangles near the cathode lead to noticeable new features in C-d(U) as compared to the spherical models. Different distributions of charges on the triangle lead to different preferred orientations of the cations near the cathode that are moreover potential dependent. (en)
Title	Coarse-grained simulations of an ionic liquid-based capacitor: II. Asymmetry in ion shape and charge localization Coarse-grained simulations of an ionic liquid-based capacitor: II. Asymmetry in ion shape and charge localization (en)
skos:prefLabel	Coarse-grained simulations of an ionic liquid-based capacitor: II. Asymmetry in ion shape and charge localization Coarse-grained simulations of an ionic liquid-based capacitor: II. Asymmetry in ion shape and charge localization (en)
skos:notation	RIV/00216208:11310/14:10218525!RIV15-MSM-11310___
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(LK21302)
http://linked.open...iv/cisloPeriodika	28
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Košovan, Peter
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Karlova v Praze / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	7666
http://linked.open...ai/riv/idVysledku	RIV/00216208:11310/14:10218525
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ESPResSo; differential capacitance; capacitor; ionic liquids (en)
http://linked.open.../riv/klicoveSlovo	ionic liquids capacitor ESPResSo differential capacitance
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[BD18944D3648]
http://linked.open...i/riv/nazevZdroje	Journal of Physics Condensed Matter
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Interactions and dynamics in polymer nanostructures
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	26
http://linked.open...iv/tvurceVysledku	Košovan, Peter Holm, Christian Breitsprecher, Konrad
http://linked.open...ain/vavai/riv/wos	000338830300015
issn	0953-8984
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1088/0953-8984/26/28/284114
http://localhost/t...ganizacniJednotka	11310

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