Molecular Dynamics Simulations of Water Condensation on Surfaces with Tunable Wettability

• DOI: 10.1021/acs.langmuir.0c00915
• Publication Date: 2020-06-05T10:47:35Z
• Authors: Dineli T. S. Rana...; Alexandra Shamir; Xianming Dai; Steven O. Nielsen
• Keywords: Self-assembled monolayer

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