biostudies-literatureWang HFundamental Research Funds for the Central UniversitiesNational Natural Science Foundation of China6503-6511https://www.ebi.ac.uk/biostudies/studies/S-EPMC9049640biostudies-literatureUnknown10(11)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 CO₂ capture in 5A zeolite particles. The force field parameters for the interactions among CO₂, water, and 5A zeolite are obtained <i>via</i> DC-DFT calculations. The effects of the charges of water molecules on the CO₂ and N₂ adsorption amounts and the selectivity of the CO₂/(N₂ + O₂) gas mixture under different trace amounts of water vapor ranging from 0.05 ppm to 5 ppm are studied. The results show that the presenRSC advancesMulti-factor study of the effects of a trace amount of water vapor on low concentration CO₂ capture by 5A zeolite particles.PMC9049640G2018KY030351806178Yin YWang SWang HBai JfalseMulti-factor study of the effects of a trace amount of water vapor on low concentration CO₂ capture by 5A zeolite particles.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 CO₂ capture in 5A zeolite particles. The force field parameters for the interactions among CO₂, water, and 5A zeolite are obtained <i>via</i> DC-DFT calculations. The effects of the charges of water molecules on the CO₂ and N₂ adsorption amounts and the selectivity of the CO₂/(N₂ + O₂) gas mixture under different trace amounts of water vapor ranging from 0.05 ppm to 5 ppm are studied. The results show that the presen2020-01-01T00:00:00Z2020 Feb2025-04-05T14:43:15.682Z2025-04-05T14:43:15.682ZS-EPMC90496403549601110.1039/c9ra08334k