Unidirectional transport of water nanodroplets entrapped inside a nonparallel smooth surface: a molecular dynamics simulation study

Abstract

The unidirectional transport of liquid nanodroplets is an important topic of research in the field of drug delivery, labs on chips, micro/nanofluidics, and water collection. Inspired by nature a nonparallel surface (NPS) is modelled in this study for pumpless water transport applications. The dynamics of water transport is analyzed with the aid of Molecular Dynamics (MD) simulations. There were five different types of NPSs namely A1, A2, A3, A4, and A5 utilized in this study, with separation angles equal to 5°, 7°, 9°, 11°, and 13° respectively. The water droplet was placed at the beginning of the open end of the NPS and it moved spontaneously towards the cusp of the surface in all cases except for the 13° NPS. The size of the water droplet, too, was altered and four different sizes of water droplets (3000, 4000, 5000, and 6000 molecules) were utilized in this study. Furthermore, the surface energy parameter of the NPS was also changed and four different values, i.e. 7.5 eV, 17.5 eV, 27.56 eV, 37.5 eV were assigned to the surface in order to represent a surface with hydrophobic to hydrophilic characteristics. In addition the importance of water bridge formation for its spontaneous propulsion with the influence of surface energy and droplet size is also discussed in this study. Moreover, a unique design is modelled for the practical application of water harvesting and a large size water droplet is formed by combining two water droplets placed inside a NPS.