Simulation of O2/N2 behaviors on multi-component polymeric membranes in oxy-fuel combustion system

Lize Wang; Wenqi Zhong; Aibing Yu

doi:10.1016/j.powtec.2023.118288

Simulation of O₂/N₂ behaviors on multi-component polymeric membranes in oxy-fuel combustion system

Lize Wang, Wenqi Zhong, Aibing Yu

Research output: Contribution to journal › Article › Research › peer-review

Abstract

As a viable way to separate O₂ from air, multi-component polymeric membranes exhibit excellent O₂/N₂ separation capability and can be considered as a potential alternative to an air separation unit (ASU) for oxy-fuel combustion. In this study, the microscopic diffusion and separation behaviors of O₂ and N₂ gas molecules on the blending azo-bridged porous organic polymers (AZOPOP) and poly(phthalazinone ether sulfone ketone) (PPESK) membranes were simulated and calculated using Universal Force Field (UFF) and Perdew-Burke-Ernzerhof exchange-correlation functional (PBE) for the first time. The results showed that the mean square displacement (MSD) versus simulation time is linear, and the curve at higher temperatures exhibits more fluctuation. The adsorption energy for N₂ and O₂ on the polymeric membrane was first calculated, and their appreciable disparity (E_ad,N2 = −0.247 eV, E_ad,O2 = −0.569 eV) proves that O₂ is prone to being adsorbed by the AZOPOP/PPESK composite membrane This phenomenon signifies that O₂ molecules have more opportunities to transverse the abundant pores in the membrane, which can be attributed to the existence of the nitrogen-phobic azo functional groups. Furthermore, reaction temperature shows a negative correction with the diffusion selectivity (α_D): α_323K (1.05) < α_298K (1.06) < α_273K (1.07).

Original language	English
Article number	118288
Journal	Powder Technology
Volume	419
DOIs	https://doi.org/10.1016/j.powtec.2023.118288
Publication status	Published - 1 Apr 2023

Keywords

DFT
Gas diffusion
Molecular dynamics simulation
Poly(aryl ether)s

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10.1016/j.powtec.2023.118288

Cite this

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title = "Simulation of O2/N2 behaviors on multi-component polymeric membranes in oxy-fuel combustion system",

abstract = "As a viable way to separate O2 from air, multi-component polymeric membranes exhibit excellent O2/N2 separation capability and can be considered as a potential alternative to an air separation unit (ASU) for oxy-fuel combustion. In this study, the microscopic diffusion and separation behaviors of O2 and N2 gas molecules on the blending azo-bridged porous organic polymers (AZOPOP) and poly(phthalazinone ether sulfone ketone) (PPESK) membranes were simulated and calculated using Universal Force Field (UFF) and Perdew-Burke-Ernzerhof exchange-correlation functional (PBE) for the first time. The results showed that the mean square displacement (MSD) versus simulation time is linear, and the curve at higher temperatures exhibits more fluctuation. The adsorption energy for N2 and O2 on the polymeric membrane was first calculated, and their appreciable disparity (Ead,N2 = −0.247 eV, Ead,O2 = −0.569 eV) proves that O2 is prone to being adsorbed by the AZOPOP/PPESK composite membrane This phenomenon signifies that O2 molecules have more opportunities to transverse the abundant pores in the membrane, which can be attributed to the existence of the nitrogen-phobic azo functional groups. Furthermore, reaction temperature shows a negative correction with the diffusion selectivity (αD): α323K (1.05) < α298K (1.06) < α273K (1.07).",

keywords = "DFT, Gas diffusion, Molecular dynamics simulation, Poly(aryl ether)s",

author = "Lize Wang and Wenqi Zhong and Aibing Yu",

note = "Funding Information: The work was financially supported by the Key project of the National Natural Science Foundation of China (No. 51736002 ). Publisher Copyright: {\textcopyright} 2023",

year = "2023",

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doi = "10.1016/j.powtec.2023.118288",

language = "English",

volume = "419",

journal = "Powder Technology",

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T1 - Simulation of O2/N2 behaviors on multi-component polymeric membranes in oxy-fuel combustion system

AU - Wang, Lize

AU - Zhong, Wenqi

AU - Yu, Aibing

PY - 2023/4/1

Y1 - 2023/4/1

N2 - As a viable way to separate O2 from air, multi-component polymeric membranes exhibit excellent O2/N2 separation capability and can be considered as a potential alternative to an air separation unit (ASU) for oxy-fuel combustion. In this study, the microscopic diffusion and separation behaviors of O2 and N2 gas molecules on the blending azo-bridged porous organic polymers (AZOPOP) and poly(phthalazinone ether sulfone ketone) (PPESK) membranes were simulated and calculated using Universal Force Field (UFF) and Perdew-Burke-Ernzerhof exchange-correlation functional (PBE) for the first time. The results showed that the mean square displacement (MSD) versus simulation time is linear, and the curve at higher temperatures exhibits more fluctuation. The adsorption energy for N2 and O2 on the polymeric membrane was first calculated, and their appreciable disparity (Ead,N2 = −0.247 eV, Ead,O2 = −0.569 eV) proves that O2 is prone to being adsorbed by the AZOPOP/PPESK composite membrane This phenomenon signifies that O2 molecules have more opportunities to transverse the abundant pores in the membrane, which can be attributed to the existence of the nitrogen-phobic azo functional groups. Furthermore, reaction temperature shows a negative correction with the diffusion selectivity (αD): α323K (1.05) < α298K (1.06) < α273K (1.07).

AB - As a viable way to separate O2 from air, multi-component polymeric membranes exhibit excellent O2/N2 separation capability and can be considered as a potential alternative to an air separation unit (ASU) for oxy-fuel combustion. In this study, the microscopic diffusion and separation behaviors of O2 and N2 gas molecules on the blending azo-bridged porous organic polymers (AZOPOP) and poly(phthalazinone ether sulfone ketone) (PPESK) membranes were simulated and calculated using Universal Force Field (UFF) and Perdew-Burke-Ernzerhof exchange-correlation functional (PBE) for the first time. The results showed that the mean square displacement (MSD) versus simulation time is linear, and the curve at higher temperatures exhibits more fluctuation. The adsorption energy for N2 and O2 on the polymeric membrane was first calculated, and their appreciable disparity (Ead,N2 = −0.247 eV, Ead,O2 = −0.569 eV) proves that O2 is prone to being adsorbed by the AZOPOP/PPESK composite membrane This phenomenon signifies that O2 molecules have more opportunities to transverse the abundant pores in the membrane, which can be attributed to the existence of the nitrogen-phobic azo functional groups. Furthermore, reaction temperature shows a negative correction with the diffusion selectivity (αD): α323K (1.05) < α298K (1.06) < α273K (1.07).

KW - DFT

KW - Gas diffusion

KW - Molecular dynamics simulation

KW - Poly(aryl ether)s

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Simulation of O₂/N₂ behaviors on multi-component polymeric membranes in oxy-fuel combustion system

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Simulation of O2/N2 behaviors on multi-component polymeric membranes in oxy-fuel combustion system

Abstract

Keywords

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ARC Research Hub for Computational Particle Technology

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Simulation of O₂/N₂ behaviors on multi-component polymeric membranes in oxy-fuel combustion system