Space and Charge Effect on the Desalination Performance of BNNT(8,8) Membranes: A Molecular Dynamics Study

Many factors have a noticeable impact on the performance of nanotubes. However, the dominant factors are still poorly understood. In this work, the molecular dynamics simulation was employed to study the charge effect of -NH3+ groups and their location on desalination performance. Our research shows that the desalination perfor-mance is influenced by the electrostatic interaction more than that caused by the steric hindrance. In addition, our research shows that the distribution of charge also affects desalination performance, which would give some guidance for further promoting the synthesis of high-performance membrane materials in the experiment.