PXLink: A simulation program of polymer crosslinking to study of polyamide membrane

Establishing a crosslinked polymer network is an essential initial step toward studying the structure and function of polymer membranes. In this study, we developed a Python script named PXLink that integrates with GROMACS software to simulate the crosslinked aromatic polyamide (PA) membrane, which is widely used in desalination and water treatment.

PXLink can create chemical bonds between the neighboring carboxyl and amine groups and relax the system during the crosslinking, utilizing energy minimization and molecular dynamics simulations implemented in GROMACS. The accuracy of our protocol has been successfully validated through a benchmark study of water diffusivity and the structural properties of a solvated membrane, including pore size distribution, membrane density, and the stacking of aromatic benzene rings (density profile and ordering).