Change search
ReferencesLink to record
Permanent link

Direct link
Fused coarse-grained model of aromatic ionic liquids and their behaviour at electrodes
KTH, School of Industrial Engineering and Management (ITM), Machine Design (Dept.). KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
Show others and affiliations
2016 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 18, no 11, 8165-8173 p.Article in journal (Refereed) PublishedText
Abstract [en]

A fused coarse-grained model of aromatic ionic liquids 1-alkyl-3-methylimidazoliums tetrafluoroborate ([CnMIM+][BF4-]) has been constructed. Structural and dynamical properties calculated from our model are compared with experimental data as well as with corresponding results from simulations of other suggested models. Specifically, we adopt a fused-sphere coarse-grained model for cations and anions. This model is utilized to study structure and differential capacitance in models of flat and porous carbon electrodes. We find that the capacitance varies with pore size, in a manner that is related to the packing of ions inside the pore. For very narrow pores, diffusion is slow and the establishment of thermodynamic equilibrium may exceed the practical limits for our molecular dynamics simulations.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2016. Vol. 18, no 11, 8165-8173 p.
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-185058DOI: 10.1039/c6cp00202aISI: 000372229700063PubMedID: 26928079ScopusID: 2-s2.0-84960540825OAI: diva2:920058

QC 20160415

Available from: 2016-04-15 Created: 2016-04-11 Last updated: 2016-04-15Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMedScopus

Search in DiVA

By author/editor
Wang, Yong-Lei
By organisation
Machine Design (Dept.)Applied Physical Chemistry
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 4 hits
ReferencesLink to record
Permanent link

Direct link