Porous organic cage membranes for water desalination: a simulation exploration

Porous organic cages (POCs) have emerged as a new class of porous materials and received considerable interest for their potential applications. Herein we report the first proof-of-concept simulation study on POC membranes for water desalination. Five [4+6] POCs (CC1, CC2, CC3, CC16, and CC17) are considered with similar crystal structures, but different periphery groups and pore morphologies. CC1 is found to be impermeable to water due to disconnected pores. With an interconnected tetrahedral pore network, CC3 and CC16 have an intermediate water permeability of 1-5 × 10^-7 kg m (m² h bar)^-1. CC2 and CC17 contain straight pores and a widely open pore network, respectively, thus exhibit a high water permeability of 2-3 × 10^-6 kg m (m² h bar)^-1; nevertheless, salt rejection in CC17 is only 89%. Among the five POC membranes, CC2 is the best for water desalination with performance superior to other membranes reported in the literature. The membrane flexibility is revealed to have a weak effect on water permeation. To provide further microscopic understanding, the permeation duration, diffusion and hydrogen bonding of water in the POC membranes are quantitatively analyzed. From this simulation study, the key factors governing water permeation in the POC membranes are unraveled and CC2 is identified to be an interesting candidate for water desalination.