High-Performance Water Separation through Heterostructured Graphene–MoS₂ Nanopores

With growing global water scarcity—projected to affect 1.8 billion people by 2025—improving water desalination efficiency is critical. Reverse osmosis (RO) is a leading separation technique, but its high energy cost remains a major limitation. This work investigates how nanopore structure and fluid transport mechanisms can be optimized to enhance water flux while maintaining high ion rejection. We employed molecular dynamics simulations to study fluid behavior through a heterostructure membrane composed of graphene and MoS₂. Compared to monolayer membranes, the hybrid design exhibited ~13% higher water flux with consistently high salt rejection. Statistical analysis of simulation trajectories revealed that the combination of edge chemistries and pore geometry creates favorable "ion-free" zones and lowers the energy barrier for water permeation. These effects improve water transport dynamics without compromising separation selectivity. Our findings provide valuable insights into pore-scale transport mechanisms and inform the design of next-generation membranes for energy-efficient water desalination.