Abstract The lamellar graphene oxide (GO) membranes could offer well-defined 2D nanochannels for fast water permeation and excellent ions rejection. In this work, lamellar GO membranes were constructed by stacking GO nanosheets layer-by-layer via molecular simulation. The effect of hydroxyl and epoxy groups as well as their content on the desalination performance in lamellar GO membranes were investigated by molecular dynamics simulation. The transport and separation mechanisms of water molecules and ions passing through the lamellar GO membranes with different functional group were also revealed from thermodynamic and hydrogen bond network. It is found that water flux in GO membranes would be influenced by the order of water molecules and the hydrogen network formed between functional groups and water molecules. GOOH membranes showed a higher Na+ rejection rate than Cl− at high hydroxyl contents.

中文翻译：

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通过分子动力学模拟了解羟基/环氧基团对层状氧化石墨烯膜脱盐的影响

摘要 层状氧化石墨烯 (GO) 膜可以提供定义明确的 2D 纳米通道，用于快速透水和出色的离子排斥。在这项工作中，通过分子模拟逐层堆叠 GO 纳米片来构建层状 GO 膜。通过分子动力学模拟研究了羟基和环氧基及其含量对层状GO膜脱盐性能的影响。还从热力学和氢键网络揭示了水分子和离子通过具有不同官能团的层状GO膜的传输和分离机制。发现GO膜中的水通量会受到水分子顺序和官能团与水分子之间形成的氢网络的影响。