论文标题
分子洞悉水离子液体的电解行为
Molecular Insights into the Electrowetting Behavior of Aqueous Ionic Liquid
论文作者
论文摘要
使用分子动力学模拟来研究纳米级水含水性和疏水性咪唑基离子液体（IL）液滴对经受垂直电场的固体石墨底物上的润湿行为。对于疏水性IL [EMIM] [NTF2]和SPC/E水滴，在E = 0.08 V/Å处观察到液滴构型的迫在眉睫的转化。但是，对于亲水性[EMIM] [BF4]，对于IL的重量百分比较低，电场e = 0.09 v/Å的液滴湿度不对称，并且在较高的重量百分比IL（即50wt％）时，E = 0.1 v/Å，因为IL与图纸的强度相互作用。我们通过各种参数探索电场的影响，例如质量密度分布，接触角，方向和氢键。关键词：电润湿；接触角；水性亲水性和疏水咪唑IL，分子动态模拟
Molecular dynamics simulations were employed to study the wetting behavior of nanoscale aqueous hydrophilic and hydrophobic Imidazolium based ionic liquid (IL) droplets on a solid graphite substrate subjected to the perpendicular electric field. Imminent transformation in the droplet configuration was observed at E = 0.08 V/Å both for hydrophobic ILs [EMIM][NTF2] and SPC/E water droplets. However, for hydrophilic, [EMIM][BF4], the droplet wets asymmetrically within electric field E = 0.09 V/Å for lower weight percentages of ILs and E = 0.1 V/Å at a higher weight percentage of ILs (i.e., 50wt%), because of the strong interaction of ILs with the sheet. We explore the impact of electric-field through various parameters such as mass density distribution, contact angle, orientation, and hydrogen bonds. Keywords: electro-wetting; contact angle; aqueous hydrophilic and hydrophobic Imidazolium ILs, molecular dynamic simulation
