biostudies-literatureUnknown27(5)Su YWe used a grand canonical Monte Carlo simulation to study the influence of impurities including water vapor, SO₂, and O₂ in the flue gas on the adsorption of CO₂/N₂ mixture in carbon nanotubes (CNTs) and carboxyl doped CNT arrays. In the presence of single impure gas, SO₂ yielded the most inhibitions on CO₂ adsorption, while the influence of water only occurred at low pressure limit (0.1 bar), where a one-dimensional chain of hydrogen-bonded molecules was formed. Further, O₂ was found to hardly affect the adsorption and separation of CO₂. With three impurities in flue gas, SO₂ still played a major role to suppress the adsorption of CO₂ by reducing the adsorption amount significantlMolecules (Basel, Switzerland)https://www.ebi.ac.uk/biostudies/studies/S-EPMC8912003biostudies-literatureImpact of Impure Gas on CO₂ Capture from Flue Gas Using Carbon Nanotubes: A Molecular Simulation Study.PMC8912003Liu SGao XSu YfalseImpact of Impure Gas on CO₂ Capture from Flue Gas Using Carbon Nanotubes: A Molecular Simulation Study.We used a grand canonical Monte Carlo simulation to study the influence of impurities including water vapor, SO₂, and O₂ in the flue gas on the adsorption of CO₂/N₂ mixture in carbon nanotubes (CNTs) and carboxyl doped CNT arrays. In the presence of single impure gas, SO₂ yielded the most inhibitions on CO₂ adsorption, while the influence of water only occurred at low pressure limit (0.1 bar), where a one-dimensional chain of hydrogen-bonded molecules was formed. Further, O₂ was found to hardly affect the adsorption and separation of CO₂. With three impurities in flue gas, SO₂ still played a major role to suppress the adsorption of CO₂ by reducing the adsorption amount significantl2022-01-01T00:00:00Z2022 Mar2025-04-04T14:49:46.295Z2025-04-04T14:49:46.295ZS-EPMC89120033526872910.3390/molecules27051627