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中国物理学会期刊

氢化多孔石墨烯反渗透特性及机理分析

CSTR: 32037.14.aps.69.20191761

Reverse osmotic characteristics and mechanism of hydrogenated porous graphene

CSTR: 32037.14.aps.69.20191761
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  • 单层石墨烯凭借超薄的厚度和优异的力学化学防污性能, 成为新一代纳滤膜材料的最佳选择之一. 本文采用经典分子动力学方法, 研究了氢化多孔石墨烯反渗透膜对盐水的反渗透特性. 结果表明, 水渗透量会随着驱动力、孔径和温度的增加而增加; 而孔径大于水合半径的条件下, 盐离子截留率会随驱动力和温度的增加而降低. 当反渗透膜和盐水存在切向运动时, 随着切向速度的增加可以有效提高盐离子截留率和减弱浓差极化现象, 但也在一定程度上牺牲了水通量. 通过分析水流沿渗透方向的能障分布、水分子的氢键分布和离子水合状态, 解释了各参数变化对盐水在氢化多孔石墨烯中反渗透特性的影响机理. 研究结果将提供基于单层多孔石墨烯反渗透特性的理论认识, 并将为纳米级反渗透膜的设计提供帮助.

     

    Graphene-based materials have aroused great interest for their potential applications in water desalination and purification membranes attributed to their ultrathin thickness, high mechanical strength, and anti-foiling properties. Reverse osmosis (RO) technology is currently the most progressive, energy-saving and efficient separation technology by membranes, therefore the new materials with high strength, strong pollution resistance and excellent performance are urgently needed. The ability of porous graphene to serve as a kind of novel advanced RO membrane is due to two major potential strengths of this atomically thin two-dimensional material, i.e., ultrahigh permeability and super selectivity. Thus, the reverse osmotic properties of the porous graphene membranes should be further investigated theoretically. In this paper, classical molecular dynamics method is used to investigate the reverse osmosis characteristics of brine in hydrogenated porous graphene reverse osmosis membrane. The results show that the water permeation rate increases with the driving force, pore size and temperature increasing, for the pore diameter larger than the hydration radius. The ion rejection rate decreases with the driving force and temperature increasing. Interestingly, as the porous graphene moves in the tangential direction to perform a shearing process, the interception rate of the salt ions can be effectively improved and the concentration difference polarization phenomenon can be reduced with the tangential velocity increasing, although the water flux decreases slightly. The influence mechanism of each parameter on permeability and on water flux are explored by analyzing the hydrogen bond distribution, the ionic hydration in feed solution, and the energy barrier of the water molecules in penetrating process. In order to further evaluate the effects of various parameter changes on the benefits of reverse osmosis membranes, both the selectivity and permeability are calculated to evaluate the tradeoff between permeability and selectivity, indicating that the increase of the pore diameter can obtain both high permeability and selectivity under the shearing circumstance of the membrane. The research results in this paper will provide a theoretical understanding of porous graphene-based desalination membrane and also may be helpful in designing the shearing graphene-based water filtration devices.

     

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