Molecular dynamics of water desalination by MoS2 nanoporous membrane ; Dinâmica molecular da dessalinização da água por membrana nanoporosa de MoS2

One of the biggest issues of our time is water shortage, and scenarios anticipated by lead scientists in the field suggest that it will get worse over the coming decades. The worst-case scenarios can be avoided using new technology based on seawater desalination. In recent years, membranes made of nanoporous materials have been proposed to achieve this purpose. The molybdenum disulfide (MoS2) membrane is one of the ones suggested. The traditional Molecular Dynamics (MD) simulation is one of the most effective methods to investigate the interplay between water, ions, and nanopores and to get knowledge about how to build novel nanomaterials for desalination. Different ways to compare the influence of pore chemistry and geometry were evaluated in this work. We investigate how the induced pressure fields affect the water flow and salt rejection in the MoS2 membrane-produced nanopores. The result conflicts with continuous fluid mechanics calculations performed on microfilters. We also shed light on the competition between charge and nanopore size. The water’s ability to flow through the nanopore in any angular orientation is constrained by the strong dipole interaction between the nanopore atoms and water molecules. In addition, we investigated the water flux through membranes made of multilayered nanoporous molybdenum disulfide with various nanopore lengths and diameters. The data also show that the dynamics of water are slower than those of multilayer graphene membranes and frictionless carbon nanotubes, which we explain in terms of an anchor mechanism that we have observed in between layers. These investigations collectively contribute to a deeper understanding of nanomaterials in advancing desalination technologies, addressing the global challenge of water scarcity. ; Um dos maiores problemas do nosso tempo é a escassez de água, e os cenários previstos pelos principais cientistas da área sugerem que ela piorará nas próximas décadas. Os piores cenários podem ser evitados usando novas tecnologias baseadas na ...