Water desalination using a multilayer graphene oxide membrane: a molecular dynamics study

This study employs molecular dynamics simulations to investigate the performance of a three-layer graphene oxide (GO) membrane for water desalination, focusing on the effects of geometric parameters, including pore radius, interlayer spacing, and nanopore offset. Our results demonstrate that increasing nanopore offset and interlayer spacing reduces water permeability but significantly enhances salt rejection. Notably, an interlayer spacing of 14 Å or greater, combined with an optimized nanopore offset, achieves complete salt rejection while maintaining adequate water flow. These findings are supported by free energy analyses, which reveal the underlying mechanisms governing ion exclusion and water transport. This work provides valuable insights into designing multilayer GO membranes for efficient and selective water desalination, offering a promising alternative to conventional reverse osmosis systems.