Understanding the interaction of polysulfone with urea and creatinine at the molecular level and its application for hemodialysis membrane

The formation of polysulfone and its interaction with urea and creatinine have been evaluated at the density functional theory (DFT) level (B3LYP/6–31G**) to study the transport phenomena in hemodialysis membrane at a molecular level. The energy interaction of PSf-creatinine and PSf-urea complexes are -3.87 kcal/mol and -6.31 kcal/mol, respectively; which were classified in weak hydrogen bond interaction. Furthermore, the size of the urea is smaller than creatinine by 5.6 and 3.2 A, respectively. All data presented that urea has a stronger interaction with PSf than creatinine that indicated urea easier to transport in the PSf membrane than creatinine during the hemodialysis process.