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• W4310574767 abstract "Abstract The concept of porous material is implemented in many areas of applied science and engineering such as filtration, mechanics, engineering, geosciences, biology and biophysics, material science. In current computational research, we report the porous iron matrix as a metallic membrane for air purification from Carbon dioxide (CO 2 ) pollution by using molecular dynamics (MD) simulation approach. In our calculations, the porous iron membrane was simulated in MD simulation box with the Embedded Atom Model (EAM). The membrane purification behavior is reported with temperature, total energy, filtration value, Young’s modulus, and ultimate strength. Temperature and total energy convergence indicated the atomic stability in our MD simulations. Furthermore, the atomic purification process was detected after t = 2 ns for the defined metallic membrane. This process is affected by temperature/pressure increasing from 300 K/1 bar to 350 K/5 bar, and number of absorbed CO 2 molecules in MD simulations varies from 122 to 98/154 molecules. Also, mechanical calculations show that the metallic membrane was weakened mechanically after the purification process. Numerically, Young’s modulus of the porous iron membrane decreases from 6.11 GPa to 5.88 GPa after CO 2 molecules separation from O 2 molecules with porous iron matrix." @default.
• W4310574767 created "2022-12-12" @default.
• W4310574767 creator A5018696694 @default.
• W4310574767 creator A5053381329 @default.
• W4310574767 date "2022-12-02" @default.
• W4310574767 modified "2023-09-26" @default.
• W4310574767 title "The Computational Description of O 2 Molecules Purification Process from CO 2 Pollution via Porous Iron Membrane" @default.
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• W4310574767 doi "https://doi.org/10.21203/rs.3.rs-2320216/v1" @default.
• W4310574767 hasPublicationYear "2022" @default.
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