In silico design of new nitrogen-rich melamine-based porous polyamides applied to CO2/N2 separation

[Display omitted] •MPPAs have an excellent adsorption capacity for CO2.•DFT and GCMC methods were used to investigate the substituent groups effect on MPPAs.•MPPA-SO3H exhibits excellent potential for separating CO2 from the CO2/N2 mixture. To improve the performance of nitrogen-rich melamine-based...

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Bibliographic Details
Published in:Chemical physics letters 2021-05, Vol.771, p.138509, Article 138509
Main Authors: Song, Danna, Yang, Li, Yang, Junxia, Zhai, Dong, Sun, Lei, Deng, Weiqiao
Format: Article
Language:English
Subjects:
CO2 adsorption and separation
Functional groups
grand canonical Monte Carlo
Melamine-based porous polyamides (MPPAs)
Substitution position
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Summary:[Display omitted] •MPPAs have an excellent adsorption capacity for CO2.•DFT and GCMC methods were used to investigate the substituent groups effect on MPPAs.•MPPA-SO3H exhibits excellent potential for separating CO2 from the CO2/N2 mixture. To improve the performance of nitrogen-rich melamine-based porous polyamides (MPPAs) for CO2 adsorption and separation, density functional theory and grand canonical Monte Carlo simulations were conducted to study the influence of the substitution position and functional groups. First, the fluorine atom was employed to assess the effect of the substitution position. The simulations revealed the best substitution position in the MPPA framework. Four oxygen-containing substituents were then introduced to further improve the CO2 selectively. The simulations revealed that sulfonic acid group modified MPPA has the greatest potential CO2 adsorption capacity and CO2/N2 selectivity.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2021.138509