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

Abstract

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.

Robust water‐stable poly (ethersulfone)/poly (ethyleneimine) nanofibrous membranes for nitrate adsorption

“…16,17 Polyethyleneimine (PEI), branched and hyperbranched PEI, PEI grafted silica, and tetraethylorthosilicate are some of the additives used to improve hydrophilicity, selectivity, and antifouling of PES substrate. [18][19][20][21] Nanofibrous webs are good candidates for membranes due to their excellent interconnected porous structure and small pore size. 22,23 Chemical or physical modification of the nanofibrous webs could increase their efficiency and lead to a high specific surface area membrane with many adsorbents between its pores.…”

“…Affinity membranes could be achieved by surface functionalization of substrate polymers by hydrophilic groups, adding surface roughness and surface charge, which resolve the fouling issues and also give the selectivity properties to the membrane 16,17 . Polyethyleneimine (PEI), branched and hyperbranched PEI, PEI grafted silica, and tetraethylorthosilicate are some of the additives used to improve hydrophilicity, selectivity, and antifouling of PES substrate 18–21 …”