Abstract
Traditional hollow-fiber membranes (HFM) in the oxygenator are in short supply due to their complicated manufacturing process, high price, and tight production capacity. To address these challenges, herein we designed a simplified molecular dynamics (MD) model that mimics the working procedure of HFM to explore whether carbon ene-yne (CEY) and other two carbon-based 2-dimensional (2D) materials: γ-graphyne and graphdiyne (GDY) could be used in an oxygenator. With the aid of the Density Functional based Tight Binding (DFTB) method, Density Functional Theory (DFT), Adaptive Steered Molecular Dynamics (ASMD), and NVT molecular dynamics (MD) simulations, the penetration barriers of the O2, CO2, and H2O molecules through these three 2D membranes are estimated. Furthermore, their permeance under various differential pressures are also discussed. According to our simulations, the CEY membrane can provide a much better performance for O2 and CO2 exchange than the most commonly used HFM material. CEY should be a promising candidate as O2 and CO2 exchange membrane working in the oxygenator.
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