Molecular dynamics simulation of Polyacrylonitrile membrane performance in an aqueous environment for water purification

ZY Zhang and JF Gou and XY Zhang and ZQ Wang and N Xue and G Wang and R Sabetvand and D Toghraie, JOURNAL OF WATER PROCESS ENGINEERING, 47, 102678 (2022).

DOI: 10.1016/j.jwpe.2022.102678

In this computational work, we report the Polyacrylonitrile (PAN) as a polymeric membrane for water purification from Arsenide (As) pollution with molecular dynamics (MD) approach. In our calculation, the PAN membrane was simulated in an aqueous environment with the TIP3P-CHARMM model. The membrane purification behaviour is reported with temperature, total energy, filtration value, permeability, and selectivity simulated structures. Temperature and total energy convergence show the atomic stability in our simulations. Further, the atomic purification process was detected after 1 ns for the PAN membrane. This process is affected using temperature enhancement from 275 K to 350 K, and permeability value in MD simulations varies from 68 L/cm(2)/day/MPa to 85 L/cm(2)/day/MPa. Also, mechanical calculations show that the polymeric membrane was weakened mechanically after the purification procedure. Numerically, Young's module of the pristine membrane decreases from 321.27 GPa to 288.50 GPa after As atoms separation from H2O molecules.

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