title: Fused coarse-grained model of aromatic ionic liquids and their behaviour at electrodes.
abstract: 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.
authors.affiliation: Theoretical Chemistry, Chemical Centre, Lund University, P.O. Box 124, S-221 00 Lund, Sweden. jluchemlib@gmail.com jan.forsman@teokem.lu.se.
authors.forename: Bin
authors.initials: B
authors.lastname: Li
authors.affiliation: School of Physical, Environmental and Mathematical Sciences, University College, University of New South Wales, ADFA, Canberra ACT 2600, Australia.
authors.forename: Ke
authors.initials: K
authors.lastname: Ma
authors.affiliation: System and Component Design, Department of Machine Design, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden and Applied Physical Chemistry, Department of Chemistry, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
authors.forename: Yong-Lei
authors.initials: YL
authors.lastname: Wang
authors.affiliation: Theoretical Chemistry, Chemical Centre, Lund University, P.O. Box 124, S-221 00 Lund, Sweden. jluchemlib@gmail.com jan.forsman@teokem.lu.se.
authors.forename: Martin
authors.initials: M
authors.lastname: Turesson
authors.affiliation: School of Physical, Environmental and Mathematical Sciences, University College, University of New South Wales, ADFA, Canberra ACT 2600, Australia.
authors.forename: Clifford E
authors.initials: CE
authors.lastname: Woodward
authors.affiliation: Theoretical Chemistry, Chemical Centre, Lund University, P.O. Box 124, S-221 00 Lund, Sweden. jluchemlib@gmail.com jan.forsman@teokem.lu.se.
authors.forename: Jan
authors.initials: J
authors.lastname: Forsman