Ab-initio-based interface modeling and statistical analysis for estimate of the water contact angle on a metallic Cu(111) surface
Ab-initio-based interface modeling and statistical analysis for estimate of the water contact angle on a metallic Cu(111) surface
复制标题
DOI：
10.1016/j.surfin.2022.102342
复制
发表时间：
2020-09
影响因子：
6.2
通讯作者：
T. Murono;K. Hongo;K. Nakano;R. Maezono
中科院分区：
文献类型：
--
作者：
T. Murono;K. Hongo;K. Nakano;R. Maezono
在工业应用中，控制表面上的水接触角对于调节其润湿性是重要的，这涉及到发展精确预测角度的从头算预测方案。该方案需要液体分子在表面上吸附的结构模型，但其可靠性取决于表面是否包含绝缘或金属材料。以往的研究主要集中在绝缘子表面水接触角的估算上，采用水分子的蜂窝状排列作为水在绝缘表面的吸附模型，并在绝缘情况下取得了成功。然而，这项研究的重点是金属表面上的水接触角，并提出了一个简单的基于初始值的估计方案。我们不仅采用先前提出的结构建模的基础上的蜂窝状阵列，但也考虑了一个合奏的孤立的水低聚物，具有不同的分子覆盖度（ML）值。我们建立了一个预测水在Cu（111）表面润湿接触角的统计模型：将每个孤立团簇的覆盖度依赖的接触角拟合成二次回归，并参考文献中水层的ML值对接触角进行插值。该插值值位于实验角度的偏差范围内。此外，孤立的集群的玻尔兹曼平均被发现同意与内插。这表明，玻尔兹曼平均值是有用的，用于估计其他金属表面的接触角，而无需事先知道ML值。
Controlling the water contact angle on a surface is important for regulating its wettability in industrial applications, which involves developingab initioprediction scheme of accurately predicting the angle. The scheme requires structural models for the adsorption of liquid molecules on a surface, but their reliability depend on whether the surfaces comprise insulating or metallic materials. Previousab initiostudies have focused on the estimation of the water contact angle on insulators, where the periodic-honeycomb array of water molecules was adopted as the adsorption model for the water on the insulating surface and succeeded in the insulating cases. This study, however, focuses on the water contact angle on a metallic surface, and proposes a simpleab initiobased estimation scheme. We not only adopt the previously proposed structural modeling based on the periodic-honeycomb array, but also consider an ensemble of isolated water oligomers that have different molecular coverage (ML) values. We established a statistic model to predict a contact angle of the water wetting on a Cu(111) surface: The coverage-dependent contact angles obtained from each of the isolated clusters were fit to a quadratic regression, and the contact angle was interpolated by referring to a ML value of water layer in literature. This interpolated value lies within the deviation of experimental angles. In addition, the Boltzmann-average over the isolated clusters was found to agree well with the interpolated one. This indicates that the Boltzmann-average is useful for estimating the contact angle of other metallic surfaces without knowing a ML valuea priori.