AI Article Synopsis
- Density functional theory (DFT) was applied to investigate how well a h-BN monolayer can absorb four flavonoids (apigenin, kaempferol, myricetin, and quercetin) compared to glucose.
- Results indicate that the flavonoids have a stronger interaction with the h-BN monolayer than glucose, suggesting that the h-BN monolayer selectively adsorbs flavonoids over glucose.
- Additionally, the study confirms that ethanol can effectively elute the absorbed flavonoids from the h-BN monolayer, enhancing the potential for extraction from bee honey.
Article Abstract
Density functional theory (DFT) was used to explore the possibility of h-BN monolayer acting as an adsorbent for the flavonoids. Four flavonoids named apigenin, kaempferol, myricetin, and quercetin as well as glucose (Glu) were selected as representatives of honey. DFT and ab initio molecular dynamics simulation results show that the four flavonoids interact with the h-BN monolayer much stronger than the Glu does in both vacuum and solutions, indicating a good adsorptive selectivity of the flavonoids over Glu. The interaction of the flavonoids and the Glu with water as well as the solvation energy of the flavonoids in water, methanol and ethanol was obtained using both the PBE-D and B3LYP-D functionals. It is shown that the h-BN monolayer can provide high selective adsorption of the flavonoids from bee honey and ethanol can be used as an elution solvent to recover the adsorbed flavonoids.
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| http://dx.doi.org/10.1002/cphc.202100828 | DOI Listing |
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