Two-dimensional carbon-based structures have great potential in water purification. Density functional theory calculations and molecular dynamics simulations are performed to characterize two sp²-carbon allotropes, cyclicgraphene (Gr1) and graphenylene (Gr2), as semi-permeable materials for membranes. The allotropes demonstrate perfect salt rejection and good water flux, which, at the considered desalination conditions, are defined by the size of pores, their pore density per membrane unit area, as well as the interaction of particles with membranes. The paper discusses the differences between Gr1 and Gr2 having equilibrium structure and those subjected to 5% biaxial stretching. Gr1 has both higher water flux and strength to failure during biaxial tension than the denser Gr2. Such mechanical behaviour is due to a more uniform elongation of Gr1 interatomic bonds compared to Gr2. The use of these carbon allotropes for water treatment could be a less costly alternative to the application of graphene materials having the size of intrinsic pores insufficient for water molecule penetration.

二维碳基结构在水净化方面具有巨大潜力。进行密度泛函理论计算和分子动力学模拟以表征两个sp ²-碳同素异形体，环石墨烯（Gr1）和石墨烯（Gr2），作为膜的半透性材料。同素异形体表现出完美的除盐性能和良好的水通量，在考虑的脱盐条件下，其由孔的大小，其每膜单位面积的孔密度以及颗粒与膜的相互作用所定义。本文讨论了具有平衡结构的Gr1和Gr2与经过5％双轴拉伸的那些之间的差异。与致密的​​Gr2相比，Gr1在双轴拉伸过程中具有更高的水通量和破坏强度。这种机械行为是由于与Gr2相比，Gr1原子间键的延伸更均匀。