{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Wang H"],"funding":["Fundamental Research Funds for the Central Universities","National Natural Science Foundation of China"],"pagination":["6503-6511"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9049640"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["10(11)"],"pubmed_abstract":["Water vapor is ubiquitous and affects the performance of an adsorbent. In this work, a grand-canonical Monte Carlo method (GCMC) combining with dispersion-corrected density functional theory (DC-DFT) calculation is adopted to investigate the effect of a trace amount of water vapor on low concentration CO<sub>2</sub> capture in 5A zeolite particles. The force field parameters for the interactions among CO<sub>2</sub>, water, and 5A zeolite are obtained <i>via</i> DC-DFT calculations. The effects of the charges of water molecules on the CO<sub>2</sub> and N<sub>2</sub> adsorption amounts and the selectivity of the CO<sub>2</sub>/(N<sub>2</sub> + O<sub>2</sub>) gas mixture under different trace amounts of water vapor ranging from 0.05 ppm to 5 ppm are studied. The results show that the presen"],"journal":["RSC advances"],"pubmed_title":["Multi-factor study of the effects of a trace amount of water vapor on low concentration CO<sub>2</sub> capture by 5A zeolite particles."],"pmcid":["PMC9049640"],"funding_grant_id":["G2018KY0303","51806178"],"pubmed_authors":["Yin Y","Wang S","Wang H","Bai J"],"additional_accession":[]},"is_claimable":false,"name":"Multi-factor study of the effects of a trace amount of water vapor on low concentration CO<sub>2</sub> capture by 5A zeolite particles.","description":"Water vapor is ubiquitous and affects the performance of an adsorbent. In this work, a grand-canonical Monte Carlo method (GCMC) combining with dispersion-corrected density functional theory (DC-DFT) calculation is adopted to investigate the effect of a trace amount of water vapor on low concentration CO<sub>2</sub> capture in 5A zeolite particles. The force field parameters for the interactions among CO<sub>2</sub>, water, and 5A zeolite are obtained <i>via</i> DC-DFT calculations. The effects of the charges of water molecules on the CO<sub>2</sub> and N<sub>2</sub> adsorption amounts and the selectivity of the CO<sub>2</sub>/(N<sub>2</sub> + O<sub>2</sub>) gas mixture under different trace amounts of water vapor ranging from 0.05 ppm to 5 ppm are studied. The results show that the presen","dates":{"release":"2020-01-01T00:00:00Z","publication":"2020 Feb","modification":"2025-04-05T14:43:15.682Z","creation":"2025-04-05T14:43:15.682Z"},"accession":"S-EPMC9049640","cross_references":{"pubmed":["35496011"],"doi":["10.1039/c9ra08334k"]}}