Vatamanu Jenel, Vatamanu Mihaela, Borodin Oleg, Bedrov Dmitry
University of Utah, MSE Department, Salt Lake City, UT 84112, USA.
J Phys Condens Matter. 2016 Nov 23;28(46):464002. doi: 10.1088/0953-8984/28/46/464002. Epub 2016 Sep 14.
The structural properties of electrolytes consisting of solutions of ionic liquids in a polar solvent at charged electrode surfaces are investigated using classical atomistic simulations. The studied electrolytes consisted of tetraethylammonium tetrafluoroborate (NEt4-BF4), 1-ethyl-3-methylimidazolium tetrafluoroborate (c2mim-BF4) and 1-octyl-3-methylimidazolium tetrafluoroborate (c8mim-BF4) salts dissolved in acetonitrile solvent. We discuss the influence of electrolyte concentration, chemical structure of the ionic salt, temperature, conducting versus semiconducting nature of the electrode, electrode geometry and surface roughness on the electric double layer structure and capacitance and compare these properties with those obtained for pure room temperature ionic liquids. We show that electrolytes consisting of solutions of ions can behave quite differently from pure ionic liquid electrolytes.
使用经典原子模拟研究了由离子液体在极性溶剂中的溶液组成的电解质在带电电极表面的结构性质。所研究的电解质由溶解在乙腈溶剂中的四氟硼酸四乙铵（NEt4-BF4）、四氟硼酸1-乙基-3-甲基咪唑鎓（c2mim-BF4）和四氟硼酸1-辛基-3-甲基咪唑鎓（c8mim-BF4）盐组成。我们讨论了电解质浓度、离子盐的化学结构、温度、电极的导电与半导体性质、电极几何形状和表面粗糙度对双电层结构和电容的影响，并将这些性质与纯室温离子液体所获得的性质进行比较。我们表明，由离子溶液组成的电解质的行为可能与纯离子液体电解质有很大不同。
