Understanding the transport mechanism of seawater through FMOF-1 and its derivative via molecular dynamics simulation

Abstract

Abstract The instability of most metal organic frameworks (MOFs) in water limits their application in seawater desalination. The fluorinated metal organic framework has a suitable pore size and excellent water stability and is expected to be a new generation desalination material. In this work, the desalination performance of FMOF-1 and FMOF-CH3 was evaluated by non-equilibrium molecular dynamics simulation. The water permeability is 16.18\xa0L·cm−2·day−1·MPa−1, which is one to two orders of magnitude greater than that of conventional reverse osmosis membranes, and the ion rejection is greater than 95%. At the same time, the effect of different hydrophobic groups in FMOF membranes on desalination was explored, and the transport mechanism of water molecules passing FMOF membranes was further investigated.