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Molecular dynamics simulation for investigating and assessing reaction conditions between carboxylated polyethersulfone and polyethyleneimine
Author(s) -
Rahmati Mahmoud,
Rajabzadeh Saeid,
Abdelrasoul Amira,
Kawabata Yuki,
Yoshioka Tomohisa,
Matsuyama Hideto,
Mohammadi Toraj
Publication year - 2021
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/app.51304
Subject(s) - membrane , ultrafiltration (renal) , nanofiltration , amine gas treating , polymer , chemical engineering , polymer chemistry , filtration (mathematics) , molecular dynamics , materials science , chemistry , organic chemistry , chromatography , computational chemistry , biochemistry , statistics , mathematics , engineering
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.