Molecular Dynamics Simulations of Water Anchored in Multilayered Nanoporous MoS2 Membranes: Implications for Desalination

JPK Abal and RF Dillenburg and MH Kohler and MC Barbosa, ACS APPLIED NANO MATERIALS, 4, 10467-10476 (2021).

DOI: 10.1021/acsanm.1c01982

One of the most promising applications in nano-science is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how it impacts the water flow is an intricate but a necessary task. We studied here the water flux through multi-layered nanoporous molybdenum disulfide (MLNMoS2) membranes with different nanopore sizes and lengths. Molecular dynamics simulations show that the permeability does not increase with the inverse of the membrane thickness, violating the classical hydrodynamic behavior. The data also reveal that water dynamics is slower than those observed in frictionless carbon nanotubes and multilayer graphene membranes, which we explain in terms of an anchor mechanism observed in between layers. We show that the membrane permeability is critically dependent on the nanopore architecture, bringing important insights into the manufacture of new desalination membranes.

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