Molecular Dynamics Simulations of Water Condensation on Surfaces with Tunable Wettability.,Langmuir

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Molecular Dynamics Simulations of Water Condensation on Surfaces with Tunable Wettability.
Langmuir ( IF 3.7 ) Pub Date : 2020-06-05 , DOI: 10.1021/acs.langmuir.0c00915
Dineli T S Ranathunga ₁ , Alexandra Shamir ₁ , Xianming Dai ₂ , Steven O Nielsen ₁

Affiliation

Water condensation plays a major role in a wide range of industrial applications. Over the past few years, many studies have shown interest in designing surfaces with enhanced water condensation and removal properties. It is well known that heterogeneous nucleation outperforms homogeneous nucleation in the condensation process. Because heterogeneous nucleation initiates on a surface at a small scale, it is highly desirable to characterize water-surface interactions at the molecular level. Molecular dynamics (MD) simulations can provide direct insight into heterogeneous nucleation and advance surface designs. Existing MD simulations of water condensation on surfaces were conducted by tuning the solid-water van der Waals interaction energy as a substitute for modeling surfaces with different wettabilities. However, this approach cannot reflect the real intermolecular interactions between the surface and water molecules. Here, we report MD simulations of water condensation on realistic surfaces of alkanethiol self-assembled monolayers with different head group chemistries. We show that decreasing surface hydrophobicity significantly increases the electrostatic forces between water molecules and the surface, thus increasing the water condensation rate. We observe a strong correlation between our rate of condensation results and the results from other surface characterization metrics, such as the interfacial thermal conductance, contact angle, and the molecular-scale wettability metric of Garde and co-workers. This work provides insight into the water condensation process at the molecular scale on surfaces with tunable wettability.

中文翻译：

具有可调润湿性的表面上的水冷凝的分子动力学模拟。

水冷凝在广泛的工业应用中起着重要作用。在过去的几年中，许多研究显示出对设计具有增强的水凝结和去除特性的表面的兴趣。众所周知，在缩合过程中，异相形核的性能优于均相形核。由于异质形核在小规模的表面上引发，因此非常需要在分子水平上表征水-表面相互作用。分子动力学（MD）模拟可以提供对异质成核和先进表面设计的直接见解。通过调整固体水范德华相互作用能来替代具有不同润湿性的表面模型，对表面上的水冷凝进行了现有的MD模拟。然而，这种方法不能反映表面和水分子之间真正的分子间相互作用。在这里，我们报告了在不同的头基化学性质的烷硫醇自组装单层现实表面上水冷凝的MD模拟。我们表明，降低表面疏水性会显着增加水分子与表面之间的静电力，从而增加水的冷凝率。我们观察到缩合速率与其他表面表征指标的结果之间存在很强的相关性，例如界面热导率，接触角以及Garde和同事的分子尺度润湿性指标。这项工作提供了可调节润湿性的分子尺度水凝结过程的见解。

更新日期：2020-07-07

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