The Molecular Dynamics Study of CO2, SO2, and NO2 Pollution Capture from O2 Environment via Polyether/Polyamide-Ag Membranes

Abstract

Since the Industrial Revolution, humans have emitted various pollution such as CO2 molecules into the atmosphere. This thickening blanket of heat-trapping greenhouse gases causes the global warming we experience today. So, various methods introduced for remove O2 pollutions in recent years. In this computational study, we describe the Polyether/Polyamide-Ag membrane behavior for O2 molecules purification from CO2, SO2, and NO2 pollutions by Molecular Dynamics (MD) approach. Technically, various structures in current study simulated by using Embedded Atom Model (EAM) and Universal Force Field (UFF). In the first step of current work, physical stability of atomic compounds reported by temperature and total energy calculations. After this process, purification procedure simulated and physical parameter such as filtration value, Young’s modulus, and ultimate strength calculated for atomic performance of atomic membrane reporting. MD outputs indicated the number of absorbed various pollution molecules can be varied from 72–94% ratio. Also, mechanical calculations predicted the atomic membrane was weakened mechanically after purification process. Our simulation results shown young’s module of the Polyether/Polyamide-Ag membrane decreases from 8.73 GPa to 4.32 GPa by SO2 molecules capture process with this matrix. From these results, we expected our modeled atomic membrane can be used in O2 purification process in actual cases.