In silico study of structure and water dynamics in CNT/polyamide nanocomposite reverse osmosis membranes

CNT-based reverse osmosis membranes have long been regarded as one of the most promising candidates for water desalination. However, it is a pity that there is no complete understanding of the exact role of CNTs in those nanocomposite membranes. To address this issue, three atomistic models of PA (pure polyamide membrane), PA-CNT1 (polyamide nanocomposite membrane with an embedded carbon nanotube oriented vertical to the membrane surface) and PA-CNT2 (polyamide nanocomposite with an embedded carbon nanotube oriented parallel to the membrane surface) were constructed respectively in this work. Then, equilibrium molecular dynamics (EMD) and non-equilibrium molecular dynamics (NEMD) simulations were conducted to investigate the structure and water dynamics in these three models. The EMD simulations revealed a better stacking of the PA matrix due to the addition of the CNT and this impact was more significant in PA-CNT1 than in PA-CNT2. Meanwhile, PA matrix near the mouth of the CNT was found to behave as an obstruction that hindered the exchange of water molecules inside and outside the CNT. In NEMD simulations, we found that water molecules were guided away from the CNT because of the better stacked surrounding PA matrix. The partially covered CNT might not help to increase water flux in PA-CNT1 while guided water molecules and the smaller polymer region afftected by the CNT contributed to a relatively high flux in PA-CNT2. The current work might serve as a comprehensive understanding of the role of CNTs in the reverse osmosis process.