Molecular dynamics simulation for investigating and assessing reaction conditions between carboxylated polyethersulfone and polyethyleneimine

Recently, nano‐filtration membranes are made by the reaction between a reactive functional group on the surface of a tight ultrafiltration membrane and a charged branched polymer. This reaction makes the selective layer of the nanofiltration membrane, which plays an essential role in membrane performance. A molecular dynamics simulation with a reactive force field was used to investigate the reaction of carboxylated polyethersulfone as the functional group of the ultrafiltration membrane with polyethyleneimine. Experimental elucidation of the reaction between the PEI amine and carboxyl groups is challenging, and an MD simulation was thus employed. Furthermore, the simulation results show that the PEI and carboxylated polyethersulfone polymers react with each other in a temperature‐dependent manner. While no reaction occurs at 298 K, carboxylated polyethersulfone and PEI begin to react when the temperature is increased from 298 to 323 K. Furthermore, a reversible reaction was observed with a subsequent increase in temperature to 353 K. A molecular dynamics simulation was used to investigate the reaction of carboxylated polyethersulfone as the functional group of the ultrafiltration membrane with polyethyleneimine. This reaction makes the selective layer of the nanofiltration membrane. A molecular dynamic simulation approach was employed to determine the optimum reaction temperature between two functional groups of two polymers.