一种全碳膜海水淡化系统的设计
Designing an All-Carbon Membrane for Water Desalination
摘要：
我们设计了一种全碳膜，用于水的过滤和脱盐。包括氧化石墨（GO）、由碳纳米管组成的巴克纸和强碳织物的碳纳米结构的独特分层组件提供了高机械强度和热稳定性、对苛刻的化学清洗剂的弹性和电导率，从而解决了商业反渗透膜的主要缺点。我们使用从头计算密度泛函理论计算，以获得原子水平的洞察到水分子之间的GO层和层内空位缺陷的渗透。我们的计算阐明了溶剂化Na $^+$离子在优化的GO膜中的选择性排斥的原因，所述GO膜在结构上稳定在巴克纸层之间的夹层布置中，所述巴克纸层在两侧上由强碳织物层保护。
英文摘要：
We design an all-carbon membrane for the filtration and desalination of water. A unique layered assembly of carbon nanostructures including graphite oxide (GO), buckypaper consisting of carbon nanotubes, and a strong carbon fabric provides high mechanical strength and thermal stability, resilience to harsh chemical cleaning agents and electrical conductivity, thus addressing major shortcomings of commercial reverse osmosis membranes. We use ab initio density functional theory calculations to obtain atomic-level insight into the permeation of water molecules in-between GO layers and across in-layer vacancy defects. Our calculations elucidate the reason for selective rejection of solvated Na$^+$ ions in an optimized GO membrane that is structurally stabilized in a sandwich arrangement in-between layers of buckypaper, which are protected on both sides by strong carbon fabric layers.
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