论文标题
量化水对亲水离子液体润湿行为的影响：一项分子动力学研究
Quantification of the Impact of Water on the Wetting Behavior of Hydrophilic Ionic liquid: A Molecular Dynamics Study
论文作者
论文摘要
我们已经使用了分子动力学模拟来研究水对离子液体润湿行为和界面结构的影响（IL）1-乙基-3-甲基咪唑烷硼硼硼硼[EMIM] [emim] [bf4]液滴对石墨表面上的液滴，这是对新IL基于新IL的化学技术的先决条件。在增加高达20 wt％的水时，发现接触角的值略有下降。之后，接触角开始增加。通过多个关键参数（例如石墨和IL分子之间的相互作用能，密度分布，簇形成以及形成的氢键（HBS）数量（HBS）的相互作用能量（HBS），通过几个关键参数（例如，水分子之间的相互作用能量（HBS）的相互作用能量，对水分子之间的相互作用能量（HBS）的数量不同。结果表明，水分子之间的氢键网络和簇的形成在从富含IL的培养基到水滴的水中培养基中起着至关重要的作用。
We have used molecular dynamics simulations to study the effect of water on the wetting behavior and the interfacial structure of ionic liquid (IL) 1-ethyl-3-methylimidazolium boron tetrafluoride[EMIM][BF4] droplets on graphite surfaces which, is a prerequisite for the new IL-based applications in the field of chemical engineering. A slight decrement in the value of the contact angle has been found while adding water up to 20wt%; afterward, the contact angle starts to increase. The non-monotonic behavior of contact angle of IL droplet with the addition of water molecules was examined through several key parameters, such as the interaction energies between the graphite and IL molecules, density distributions, cluster formation, and the number of formed hydrogen bonds (HBs) for the different weight percentages of water molecules. The results indicate that the hydrogen bond network and the cluster formation among the water molecules play a vital role during the transition from IL rich medium to water-rich medium of the droplet.
