Abstract Dependence of salt rejection efficiency and water permeability of layered graphene oxide (GO) membranes on the lateral dimension of constituting sheets are studied through equilibrium molecular dynamic (MD) simulation and experiments. This study suggests that with increasing sheets dimension permeability of the GO membranes decreases but its selectivity increases. The velocity and permeation time of the water molecules while permeating through the membrane are influenced to a greater extent by the pore offset distance (W) of the membranes. More over the larger pore offset distance increases the path length that the water molecules and ions have to traverse for permeating through the layered GO membranes. Based on the simple technique discussed in this work, one can construct GO membranes of required water permeability and salt rejection without the application of any foreign nanomaterials with the GO membrane, which retains the inherent selectivity of the GO membranes. This work also provides the effect of internal structure of GO membrane on the atomistic level details of the solvation shell of ions while they are permeating through the membrane.

中文翻译：

---

多层氧化石墨烯 (GO) 膜中的水和盐动力学：横向片材尺寸的作用

摘要 通过平衡分子动力学 (MD) 模拟和实验，研究了层状氧化石墨烯 (GO) 膜的盐截留率和透水性对构成片材横向尺寸的依赖性。该研究表明，随着片材尺寸的增加，GO 膜的渗透性降低，但其选择性增加。水分子在渗透通过膜时的速度和渗透时间在更大程度上受膜的孔偏移距离 (W) 的影响。更大的孔偏移距离增加了水分子和离子必须穿过的路径长度以渗透通过分层的 GO 膜。基于这项工作中讨论的简单技术，人们可以构建具有所需透水性和脱盐率的 GO 膜，而无需在 GO 膜上应用任何外来纳米材料，从而保留了 GO 膜的固有选择性。这项工作还提供了 GO 膜的内部结构对离子渗透膜时离子溶剂化壳的原子级细节的影响。