Tsukanov Alexey A, Shilko Evgeny V
Center for Computational and Data-Intensive Science and Engineering (CDISE), Skolkovo Institute of Science and Technology (Skoltech), 30, bld. 1, Bolshoy Boulevard, Moscow 121205, Russia.
Institute of Strength Physics and Materials Science of Siberian Branch Russian Academy of Sciences (ISPMS SB RAS), 2/4, pr. Akademicheskii, Tomsk 634055, Russia.
Materials (Basel). 2020 Nov 20;13(22):5256. doi: 10.3390/ma13225256.
Recent studies have shown that the use of membranes based on artificial nanoporous materials can be effective for desalination and decontamination of water, separation of ions and gases as well as for solutions to other related problems. Before the expensive stages of synthesis and experimental testing, the search of the optimal dimensions and geometry of nanopores for the water desalination membranes can be done using computer-aided design. In the present study, we propose and examine the assumption that rectangular nanopores with a high aspect ratio would demonstrate excellent properties in terms of water permeation rate and ion rejection. Using the non-equilibrium molecular dynamic simulations, the properties of promising hexagonal boron nitride (h-BN) membranes with rectangular nanopores were predicted. It has been found that not only the nanopore width but also its design ("armchair" or "zigzag") determines the permeability and ion selectivity of the h-BN-based membrane. The results show that membranes with a zigzag-like design of nanopores of ~6.5 Å width and the armchair-like nanopores of ~7.5 Å width possess better efficiency compared with other considered geometries. Moreover, the estimated efficiency of these membranes is higher than that of any commercial membranes and many other previously studied single-layer model membranes with other designs of the nanopores.
最近的研究表明，基于人工纳米多孔材料的膜可有效地用于水的脱盐和净化、离子与气体的分离以及解决其他相关问题。在进行昂贵的合成和实验测试阶段之前，可以使用计算机辅助设计来寻找用于水脱盐膜的纳米孔的最佳尺寸和几何形状。在本研究中，我们提出并检验了这样一种假设：具有高纵横比的矩形纳米孔在水渗透速率和离子截留方面将表现出优异的性能。使用非平衡分子动力学模拟，预测了具有矩形纳米孔的有前景的六方氮化硼（h-BN）膜的性能。已经发现，不仅纳米孔的宽度，而且其设计（“扶手椅形”或“之字形”）决定了基于h-BN的膜的渗透性和离子选择性。结果表明，与其他考虑的几何形状相比，具有约6.5 Å宽度的之字形设计纳米孔和约7.5 Å宽度的扶手椅形纳米孔的膜具有更高的效率。此外，这些膜的估计效率高于任何商业膜以及许多其他先前研究的具有其他纳米孔设计的单层模型膜。
