Unveiling the Interactions between Water Molecule Clusters and Conical Structures via Molecular Dynamics Simulations

YY Yang and D Liu and QY Wang and A Mahmood and MJ Lin, LANGMUIR, 39, 13028-13037 (2023).

DOI: 10.1021/acs.langmuir.3c01228

Water scarcity presents a pressing global challenge, necessitating innovative solutions, such as the collection of water from the air using conical structures. However, current research primarily focuses on mist collection rather than on nanoscale clusters of water molecules. Under standard atmospheric conditions, water vapor predominantly exists as imperceptible clusters. Therefore, it is crucial to investigate the interactions between these water molecule clusters and conical structures, particularly regarding whether the conical shape induces Laplace pressure difference on the adhering cluster formations. To gain deeper insights and determine optimal droplet collection structures, we conducted molecular dynamics simulations to investigate interactions between water molecule clusters and conical structures. Our investigations focused on studying the interactions between conical structures and water molecule clusters with varying densities, as well as the impact of surface energies on the collection of water by these conical structures. Notably, our simulations unveiled the significant roles played by van der Waals forces and Laplace pressure in the process of collecting water molecule clusters. Furthermore, our simulations revealed that Janus conical structures, featuring two distinct surface energy regions, played a crucial role in promoting the aggregation of water molecules, resulting in the formation of larger droplets. This aggregation was driven by surface tension gradients, which arise from the contrasting wetting properties in different regions of the Janus structure. As a consequence, under the influence of gravitational forces, these larger droplets could eventually detach from the structure. Through the combined effects of surface tension gradients and gravitational forces, Janus conical structures offer a promising avenue for enhancing the collection efficiency of water from the air. Our research sheds light on the fundamental mechanisms governing water molecule cluster-based water collection and provides valuable insights for the design of more efficient and effective water collection systems.

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