Fused coarse-grained model of aromatic ionic liquids and their behaviour at electrodes

被引：9

作者：

Li, Bin ^{[1
]}

Ma, Ke ^{[2
]}

Wang, Yong-Lei ^{[3
,4
]}

Turesson, Martin ^{[1
]}

Woodward, Clifford E. ^{[2
]}

Forsman, Jan ^{[1
]}

机构：

[1] Lund Univ, Ctr Chem, Theoret Chem, POB 124, S-22100 Lund, Sweden

[2] Univ New S Wales, ADFA, Univ Coll, Sch Phys Environm & Math Sci, Canberra, ACT 2600, Australia

[3] KTH Royal Inst Technol, Dept Machine Design, Syst & Component Design, SE-10044 Stockholm, Sweden

[4] KTH Royal Inst Technol, Dept Chem, Appl Phys Chem, SE-10044 Stockholm, Sweden

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 11期

基金：

瑞典研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; PARTICLE MESH EWALD; DOUBLE-LAYER; DIFFERENTIAL CAPACITANCE; MOLECULAR-DYNAMICS; PHASE-TRANSITION; CARBON; SIMULATIONS; DIFFUSION; CONDUCTION;

D O I：

10.1039/c6cp00202a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：8165 / 8173

页数：9

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