PX-MDsim: a rapid and efficient platform for large-scale construction of polyamide membranes via automated molecular dynamics simulations

• DOI: 10.1039/d4ra08955c
• Publication Date: 2025-02-21T13:18:26Z
• Authors: Yiran Peng; Chi Zhang; Ming Wu; Guangle Bu; Kai Fan; Xingren Chen; Lijun Liang; Lin Zhang

We have developed an efficient automated platform to facilitate the construction of different simulated polyamide membranes, which has been validated in two example systems.