Abstract The prediction and control of penetration in a polymeric membrane is of critical importance in green chemistry and energy technology, including gas separation, water purification, and desalination. We performed molecular simulations of water transport through a polymeric membrane to clarify the key factors that dominate water permeation. The effects of additives and chemical interaction (solubility) on water inhibition were investigated. We found that additives reduce water permeability into the membrane. Upon incorporation of the additive, strength of coordination of water molecules near the membrane surface increases. Thus, the penetration frequency of water molecules into the membrane decreases. It is suggested that the local environment near the membrane surface plays a significant role in controlling water permeability. In order to gain deeper insights into the polymer design, we discussed the chemical interaction (solubility) parameter change between polymer chains and additives. Using a repulsive chemical species of a polymer chain for additives can lead to higher water inhibition. The ability to control water permeability into the membrane by polymer design can be exploited for applications in water separation technology.

中文翻译：

---

聚合物膜中的水渗透：阻水功能聚合物的机理和合成策略

摘要 聚合物膜渗透的预测和控制在绿色化学和能源技术中至关重要，包括气体分离、水净化和海水淡化。我们对通过聚合物膜的水传输进行了分子模拟，以阐明控制水渗透的关键因素。研究了添加剂和化学相互作用（溶解度）对水抑制的影响。我们发现添加剂会降低水渗透到膜中。加入添加剂后，膜表面附近水分子的配位强度增加。因此，水分子进入膜的渗透频率降低。这表明膜表面附近的局部环境在控制水渗透性方面起着重要作用。为了更深入地了解聚合物设计，我们讨论了聚合物链和添加剂之间的化学相互作用（溶解度）参数变化。使用聚合物链的排斥化学物质作为添加剂可以导致更高的水抑制。通过聚合物设计控制水渗透进入膜的能力可用于水分离技术中的应用。