PDF(1351 KB)
聚酰胺反渗透膜中水传递阻力的分子模拟——界面阻力和内部阻力
Yang Song, Mingjie Wei, Fang Xu, Yong Wang
工程（英文） ›› 2020, Vol. 6 ›› Issue (5) : 577-584.
PDF(1351 KB)
PDF(1351 KB)
聚酰胺反渗透膜中水传递阻力的分子模拟——界面阻力和内部阻力
Molecular Simulations of Water Transport Resistance in Polyamide RO Membranes: Interfacial and Interior Contributions
在分子水平上理解水分子在聚酰胺（PA）反渗透（RO）膜中的传递阻力对于这些膜的设计、制备和应用具有非常重要的指导意义。本文通过分子模拟来计算总传递阻力，并将其分成两部分——内部阻力和界面阻力。内部阻力取决于PA层的厚度，而界面阻力则不然。基于5 nm 厚的PA层的模拟显示界面阻力对总阻力的贡献率很大（> 62%）。然而，现实世界中，对于具有200 nm PA层的RO膜，界面阻力起次要作用，其贡献率低于10%。这表明，当使用典型方法估算RO膜的传递阻力时，存在不准确的风险，因为该方法简单地将5 nm厚的PA层的总阻力进行倍增，使得界面阻力被错误放大。此外，界面阻力和内部阻力均取决于PA层的化学性质。我们的模拟显示，减少PA层中剩余羧基的数量会导致内部阻力降低，因此，可以在不牺牲离子截留的情况下改善水的渗透性，这与实验结果高度吻合。
Understanding the transport resistance of water molecules in polyamide (PA) reverse osmosis (RO) membranes at the molecular level is of great importance in guiding the design, preparation, and applications of these membranes. In this work, we use molecular simulation to calculate the total transport resistance by dividing it into two contributions: the interior part and the interfacial part. The interior resistance is dependent on the thickness of the PA layer, while the interfacial resistance is not. Simulation based on the 5 nm PA layer reveals that interfacial resistance is the dominating contribution (> 62%) to the total resistance. However, for real-world RO membranes with a 200 nm PA layer, interfacial resistance plays a minor role, with a contribution below 10%. This implies that there is a risk of inaccuracy when using the typical method to estimate the transport resistance of RO membranes, as this method involves simply multiplying the total transport resistance of the simulated value based on a membrane with a 5 nm PA layer. Furthermore, both the interfacial resistance and the interior resistance are dependent on the chemistry of the PA layer. Our simulation reveals that decreasing the number of residual carboxyl groups in the PA layer leads to decreased interior resistance; therefore, the water permeability can be improved at no cost of ion rejection, which is in excellent agreement with the experimental results.
传递阻力 / 反渗透 / 非平衡分子动力学 / 水分子亲水性 / 建模
Transport resistance / Reverse osmosis / Non-equilibrium molecular dynamics / Water molecule affinity / Modeling
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