{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["27(5)"],"submitter":["Su Y"],"pubmed_abstract":["We used a grand canonical Monte Carlo simulation to study the influence of impurities including water vapor, SO<sub>2</sub>, and O<sub>2</sub> in the flue gas on the adsorption of CO<sub>2</sub>/N<sub>2</sub> mixture in carbon nanotubes (CNTs) and carboxyl doped CNT arrays. In the presence of single impure gas, SO<sub>2</sub> yielded the most inhibitions on CO<sub>2</sub> 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, O<sub>2</sub> was found to hardly affect the adsorption and separation of CO<sub>2</sub>. With three impurities in flue gas, SO<sub>2</sub> still played a major role to suppress the adsorption of CO<sub>2</sub> by reducing the adsorption amount significantl"],"journal":["Molecules (Basel, Switzerland)"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8912003"],"repository":["biostudies-literature"],"pubmed_title":["Impact of Impure Gas on CO<sub>2</sub> Capture from Flue Gas Using Carbon Nanotubes: A Molecular Simulation Study."],"pmcid":["PMC8912003"],"pubmed_authors":["Liu S","Gao X","Su Y"],"additional_accession":[]},"is_claimable":false,"name":"Impact of Impure Gas on CO<sub>2</sub> Capture from Flue Gas Using Carbon Nanotubes: A Molecular Simulation Study.","description":"We used a grand canonical Monte Carlo simulation to study the influence of impurities including water vapor, SO<sub>2</sub>, and O<sub>2</sub> in the flue gas on the adsorption of CO<sub>2</sub>/N<sub>2</sub> mixture in carbon nanotubes (CNTs) and carboxyl doped CNT arrays. In the presence of single impure gas, SO<sub>2</sub> yielded the most inhibitions on CO<sub>2</sub> 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, O<sub>2</sub> was found to hardly affect the adsorption and separation of CO<sub>2</sub>. With three impurities in flue gas, SO<sub>2</sub> still played a major role to suppress the adsorption of CO<sub>2</sub> by reducing the adsorption amount significantl","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Mar","modification":"2025-04-04T14:49:46.295Z","creation":"2025-04-04T14:49:46.295Z"},"accession":"S-EPMC8912003","cross_references":{"pubmed":["35268729"],"doi":["10.3390/molecules27051627"]}}