石墨烯
膜
纳米孔
反渗透
化学工程
海水淡化
氧化物
分子
材料科学
水运
分子动力学
平均力势
化学
纳米技术
有机化学
水流
计算化学
环境工程
生物化学
工程类
作者
Jing Fan,Yuting Pan,Hao Wang,Fenhong Song
标识
DOI:10.1016/j.apsusc.2024.160937
摘要
In this work, based upon molecular dynamics (MD) simulations, two kinds of nanopores with different pore sizes and functional groups were constructed to study the directional transport of water molecules. The results showed that the functional groups at the edges of pores had a significant effect on water flux, and graphene oxide (GO) nanopores modified by COH (hydroxyl) and CH (hydrogen) had good water permeability. However, for small pore sizes, the flux from hydrophilic GO-COH was smaller than that from hydrophobic GO-CH. For large pore sizes, the hydrophilic functional group's water flux was nearly 24 % higher than that of the hydrophobic functional group. Due to the solid molecular affinity between water and GO-COO− surface, the water flux of GO-COO− was much higher than that of GO-COOH. The GO-COO− hole showed selective penetration of water. This research proves that the hydrophilic COO− on GO sheet can improve the permeability of water molecules, whereas the water flux is about 19.5 % higher than that of GO-COOH. As a desalination membrane, the water flux of the GO membrane designed in this paper is 3–4 orders of magnitude higher than that of the existing commercial reverse osmosis membranes.
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