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Molecular Insights into the Abnormal Wetting Behavior of Ionic Liquids Induced by the Solidified Ionic Layer
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-04-01 , DOI: 10.1021/acs.iecr.0c00439 Chenlu Wang 1 , Cheng Qian 1 , Zhen Li 1 , Ning Wei 1, 2 , Ning Zhang 1 , Yanlei Wang 3 , Hongyan He 3
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-04-01 , DOI: 10.1021/acs.iecr.0c00439 Chenlu Wang 1 , Cheng Qian 1 , Zhen Li 1 , Ning Wei 1, 2 , Ning Zhang 1 , Yanlei Wang 3 , Hongyan He 3
Affiliation
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Figuring out the wetting behavior and interfacial structure of ionic liquid (IL) droplets on solid surfaces is imperative for the new IL-based application in the field of chemical engineering. In this work, the quantitative relations between the wetting properties and solid surface property are explored through molecular dynamics simulations. Interestingly, two different equilibrium configurations, nonspreading structure and partial spreading structure, are identified for ILs when the solid interface property changes from hydrophobic to hydrophilic. Considering the quantitative relation between the contact angle (CA) and the solid surface energy (εs), both EmimCl and EmimPF6 show an abnormal wetting behavior compared with water, where the CA−εs relation for ILs deviates the theoretical linear model when εs is beyond the critical surface energy εc. The reduced density distribution and orientation distribution show that ILs could form a denser solidified ionic layer near the solid surface, which will not happen to water. Moreover, the dynamical properties including the retention rate and vibrational displacement for ions and water molecules confirmed that the solidified ionic layer almost lost the fluid nature, while the adjacent water layer still possesses relatively high fluidity, especially when εs > εc. That is to say, the dense solidified ionic layer which lost its mobility can bring about such an abnormal wetting behavior of ILs. These factors can serve as key indicators in characterizing the mechanism of the structural transition of ILs wetting the solid surface and facilitate the rational design of the surface modification or strain engineering of the solid substrates.
中文翻译：
凝固的离子层引起的离子液体异常润湿行为的分子洞察
弄清固体表面上离子液体（IL）液滴的润湿行为和界面结构对于化学工程领域中基于IL的新应用至关重要。在这项工作中，通过分子动力学模拟探索了润湿性能和固体表面性能之间的定量关系。有趣的是，当固体界面性质从疏水性变为亲水性时，IL鉴定出两种不同的平衡构型，即非扩展结构和部分扩展结构。考虑的接触角（CA）和固体表面能（ε之间的定量关系小号），EmimCl和EmimPF二者6示出了异常润湿行为与水，其中该CA-ε相比小号为离子液体关系偏离理论线性模型时ε š超出临界表面能ε Ç。降低的密度分布和取向分布表明，离子液体可以在固体表面附近形成更致密的固化离子层，水不会发生这种情况。此外，动力学特性，包括保持率和振动位移为离子和水分子证实固化离子层几乎失去了流体性质，而相邻的水层仍具有相对高的流动性，尤其是当ε小号>ε Ç。也就是说，失去其迁移率的致密的固化离子层会引起IL的这种异常润湿行为。这些因素可作为表征IL润湿固体表面的结构转变机理的关键指标，并有助于合理设计固体基质的表面改性或应变工程。
更新日期：2020-04-24
中文翻译：
凝固的离子层引起的离子液体异常润湿行为的分子洞察
弄清固体表面上离子液体（IL）液滴的润湿行为和界面结构对于化学工程领域中基于IL的新应用至关重要。在这项工作中，通过分子动力学模拟探索了润湿性能和固体表面性能之间的定量关系。有趣的是，当固体界面性质从疏水性变为亲水性时，IL鉴定出两种不同的平衡构型，即非扩展结构和部分扩展结构。考虑的接触角（CA）和固体表面能（ε之间的定量关系小号），EmimCl和EmimPF二者6示出了异常润湿行为与水，其中该CA-ε相比小号为离子液体关系偏离理论线性模型时ε š超出临界表面能ε Ç。降低的密度分布和取向分布表明，离子液体可以在固体表面附近形成更致密的固化离子层，水不会发生这种情况。此外，动力学特性，包括保持率和振动位移为离子和水分子证实固化离子层几乎失去了流体性质，而相邻的水层仍具有相对高的流动性，尤其是当ε小号>ε Ç。也就是说，失去其迁移率的致密的固化离子层会引起IL的这种异常润湿行为。这些因素可作为表征IL润湿固体表面的结构转变机理的关键指标，并有助于合理设计固体基质的表面改性或应变工程。
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