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- W3133670032 abstract "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." @default.
- W3133670032 created "2021-03-15" @default.
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- W3133670032 date "2021-05-01" @default.
- W3133670032 modified "2023-09-26" @default.
- W3133670032 title "In silico design of new nitrogen-rich melamine-based porous polyamides applied to CO2/N2 separation" @default.
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- W3133670032 doi "https://doi.org/10.1016/j.cplett.2021.138509" @default.
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