Understanding of water desalination in two-dimensional porous membrane via molecular dynamics

To explore energy-efficient two-dimensional porous materials for water desalination is an urgent demand for rational utilization of water and sustainable development. In addition, how the pore hydrophilicity influencing the desalination performance remains elusive. Basing on molecular dynamics (MD) simulations, we herein proposed ultrathin membranes of 2D covalent organic frameworks (COFs) with triazine units that are competent to reject ions efficiently while giving access to high water permeability. The ordered porous structure of these two COFs membranes (CTF-FUM and TPMA) enable nearly 100% salt rejection and show remarkable higher water permeation (similar to 57.2 and similar to 48.1 L cm(-2) day(-1) MPa-1, respectively) over 3 magnitude compared to commercial TFC membranes (similar to 0.03 L cm(-2) day(-1) MPa-1). As a further step, the influence of layer number on membrane desalination performance was discussed to understand the underlying mechanisms. Compared to TPMA multilayer, it was found that CTFFUM multilayer with hydrophobic pore shows less water permeability and higher transport resistance, and even has no obvious water transport through the 8-layer membrane. This MD simulation work gives a microscopic insight into 2D COF membranes on desalination and suggests that TPMA multilayer might be a promising membrane material for desalination applications. (C) 2022 Elsevier B.V. All rights reserved.

Automated summary

In this study, ultrathin 2D covalent organic frameworks (COFs) membranes with high water permeability and salt rejection were proposed for water desalination. Molecular dynamics simulations were conducted to investigate the influence of membrane layer number on the desalination performance. The results suggest that COF membranes with triazine units may be promising for desalination applications.