Volume 8, Issue 2 (2024)
IQBQ 2024, 8(2): 24-33 |
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Elyasi Kojabad M, Moharrami M. Molecular simulation of phenol-containing poly(ether-block-amide) membrane for carbon dioxide separation from nitrogen. IQBQ 2024; 8 (2) :24-33
URL: http://arcpe.modares.ac.ir/article-38-78904-en.html
URL: http://arcpe.modares.ac.ir/article-38-78904-en.html
1- Department of Chemical Engineering, Faculty of Engineering, Behbahan Khatam Alanbia University of Technology, Behbahan, Iran , m.elyasi@bkatu.ac.ir
2- Department of Chemical Engineering, Faculty of Engineering, Behbahan Khatam Alanbia University of Technology, Behbahan, Iran
2- Department of Chemical Engineering, Faculty of Engineering, Behbahan Khatam Alanbia University of Technology, Behbahan, Iran
Abstract: (84 Views)
Research Subject: Carbon dioxide (CO2) pollution represents a major environmental challenge in contemporary society, primarily driven by industrial expansion. A notable modern approach for CO2 separation involves the use of polymer membranes, with poly (ether-block-amide) (Pebax) recognized as a prominent industrial membrane in this field. However, this type of membrane is constrained by the permeability–selectivity trade-off, which hinders its broader application in industrial processes. One strategy to overcome this limitation is the incorporation of various functional compounds into Pebax.
Research Approach: This study selected phenol—characterized by its hydroxyl functional group—as a filler, and prepared Pebax membranes with varying phenol concentrations using advanced molecular simulation techniques. Molecular Dynamics (MD) and Grand Canonical Monte Carlo (GCMC) methods were employed to evaluate both the structural properties and gas separation performance of the membranes. Initially, structural properties—including fractional free volume (FFV), density, and polymer chain mobility—were analyzed, followed by assessments of functional properties such as diffusion and solubility coefficients.
Main Results: The incorporation of phenol led to an increase in the membranes' fractional free volume (FFV). Radial distribution function (RDF) analysis revealed that the interaction between CO2 and phenol molecules was stronger than that between CO2 and Pebax polymer chains. Furthermore, the results indicated that phenol increased the CO2 diffusion coefficient by a factor of 5.5 and the solubility coefficient by 1.3 times compared to the pure Pebax membrane, due to Lewis acid–base and π-quadrupolar interactions. Analysis of CO2 permeability and CO2/N2 selectivity in the simulated membranes showed that increasing the phenol content led to higher CO2 permeability but a continuous decrease in CO2/N2 selectivity.
Research Approach: This study selected phenol—characterized by its hydroxyl functional group—as a filler, and prepared Pebax membranes with varying phenol concentrations using advanced molecular simulation techniques. Molecular Dynamics (MD) and Grand Canonical Monte Carlo (GCMC) methods were employed to evaluate both the structural properties and gas separation performance of the membranes. Initially, structural properties—including fractional free volume (FFV), density, and polymer chain mobility—were analyzed, followed by assessments of functional properties such as diffusion and solubility coefficients.
Main Results: The incorporation of phenol led to an increase in the membranes' fractional free volume (FFV). Radial distribution function (RDF) analysis revealed that the interaction between CO2 and phenol molecules was stronger than that between CO2 and Pebax polymer chains. Furthermore, the results indicated that phenol increased the CO2 diffusion coefficient by a factor of 5.5 and the solubility coefficient by 1.3 times compared to the pure Pebax membrane, due to Lewis acid–base and π-quadrupolar interactions. Analysis of CO2 permeability and CO2/N2 selectivity in the simulated membranes showed that increasing the phenol content led to higher CO2 permeability but a continuous decrease in CO2/N2 selectivity.
Article Type: Original Research |
Subject:
membrane
Received: 2025/01/8 | Accepted: 2025/01/21 | Published: 2024/06/25
Received: 2025/01/8 | Accepted: 2025/01/21 | Published: 2024/06/25
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