(727b) Water Desalination and Purification through Mixed-Matrix Membranes: An Atomistic Simulation Study
In this work, an atomistic simulation study is conducted for water desalination and purification through MMMs constructed by PB-1A organic cage and a polymer of intrinsic microporosity (PIM-1). PB-1A is a newly reported analogue of porphyrin box PB-1 with intrinsic porosity. The swelling of the MMMs in water and its effect on water permeation are examined. For desalination of seawater, the MMMs exhibit high water permeability and 100% salt rejection. For purification of wastewater (containing Pb2+, Cu2+ and Cd2+ ions), high water permeation and ion rejection are also achieved at various conditions. For both applications, the dynamic and structural properties of water molecules in the membranes are investigated. This simulation study provides microscopic insights into water transport in PB-1A/PIM-1 MMMs and suggests their potential use for water desalination and purification.