膜
海水淡化
渗透
化学工程
材料科学
多孔性
水运
分子动力学
海水淡化
反渗透
磁导率
化学
水流
环境工程
环境科学
复合材料
工程类
计算化学
生物化学
作者
Jiaxiang Liu,Xiaohui Liu,Tao Wu,Zhuo Li,Hui Xu
标识
DOI:10.1016/j.molliq.2022.119408
摘要
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 (∼57.2 and ∼ 48.1 L cm−2 day−1 MPa−1, respectively) over 3 magnitude compared to commercial TFC membranes (∼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 CTF-FUM 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.
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