First-Principles Prediction of Surface Wetting.
First-Principles Prediction of Surface Wetting.
复制标题
表面润湿的第一原理预测。
DOI：
10.1021/acs.langmuir.0c01241
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发表时间：
2020
期刊：
影响因子：
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通讯作者：
Andersson MP
中科院分区：
文献类型：
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作者：
Andersson MP
基于密度泛函理论和隐式溶剂模型COSMO-RS，建立了一种预测溶剂化对固液界面张力贡献的方法。我们的方法可以用来预测与两种液体接触的固体表面的润湿行为。我们将我们的方法与二氧化硅晶片上的油包水和一系列具有不同组成的自组装单分子层（SAM）的接触角测量进行了基准测试，从油湿到水湿。我们还比较了我们的预测文献数据润湿的聚二甲基硅烷表面。通过明确包括二氧化硅表面和羧酸自组装膜的去质子化，几乎所有表面的实验数据都获得了非常好的一致性。发现胺封端的自组装膜的一致性较差，这可能是方法和模型不一致性以及已知存在于此类表面的杂质的结果。固-液界面张力不能直接测量，这使得我们的方法等预测更加重要。
We have developed a method for predicting the solvation contribution to solid–liquid interfacial tension (IFT) based on density functional theory and the implicit solvent model COSMO-RS. Our method can be used to predict wetting behavior for a solid surface in contact with two liquids. We benchmarked our method against measurements of contact angle from water-in-oil on silica wafers and a range of self-assembled monolayers (SAMs) with different compositions, ranging from oil-wet to water-wet. We also compared our predictions to literature data for wetting of a polydimethylsilane surface. By explicitly including deprotonation for silica surfaces and carboxylic acid SAMs, very good agreement was obtained with experimental data for nearly all surfaces. Poor agreement was found for amine-terminated SAMs, which could be the result of both method and model insufficiencies and impurities known to be present for such surfaces. Solid–liquid IFT cannot be measured directly, making predictions such as from our method all the more important.