Enhanced ionic diffusion in ionomer-filled nanopores

被引:4
|
作者
Allahyarov, Elshad [1 ,2 ,3 ,4 ]
Taylor, Philip L. [5 ]
Loewen, Hartmut [1 ]
机构
[1] Univ Dusseldorf, Inst Theoret Phys Weiche Mat 2, Univ Str 1, D-40225 Dusseldorf, Germany
[2] Case Western Reserve Univ, Dept Macromol Sci & Engn, Cleveland, OH 44106 USA
[3] Russian Acad Sci, IVTAN, Joint Inst High Temp, Dept Theoret, 13-19 Izhorskaya St, Moscow 125412, Russia
[4] Baku State Univ, Int Res Ctr, Baku, Azerbaijan
[5] Case Western Reserve Univ, Dept Phys, Cleveland, OH 44106 USA
基金
俄罗斯科学基金会;
关键词
POLYMER ELECTROLYTE MEMBRANES; MOLECULAR-DYNAMICS SIMULATIONS; PROTON-EXCHANGE MEMBRANES; FUEL-CELL MEMBRANES; COULOMB INTERACTIONS; CARBON NANOTUBES; PENDANT CHAIN; TRANSPORT; NAFION; WATER;
D O I
10.1063/1.4935114
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
Coarse-grained simulations in the united-atom-model approximation are used to investigate confinement-induced morphological changes in Nafion-like ionomers. The system we study models a cylindrical pore in a hydrophobic matrix of supporting material with pore diameters that vary from 0.7 to 3.96 nm. Simulation results indicate a strong dependence of the equilibrium ionomer structures both on the pore diameter and on the sulfonate concentration in the pore. In the case of larger pores, the ionic clustering has the shape of a branched wire-like network oriented parallel to the pore axis. In the case of narrow pores, the ionic clusters occupy the pore center and exhibit strong density modulations both along the pore axis and across the pore diameter. The calculated diffusion coefficients for the ions indicate a sharp increase within the narrow pores. This finding is explained by ballistic-type ionic motion at shorter times and by the collective motion of ions in hydrophilic clusters. The influence of the hydrophobic walls on the distribution of ions and solvent molecules is discussed. (C) 2015 AIP Publishing LLC.
引用
收藏
页数:10
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