Theoretical prediction of the SO2 absorption by hollow silica based porous ionic liquids

Yin, Jie; Zhang, Jinrui; Fu, Wendi; Jiang, Ding; Lv, Naixia; Liu, Hui; Li, Hongping; Zhu, Wenshuai

doi:10.1016/j.jmgm.2020.107788

Cited by 21 publications

(20 citation statements)

References 59 publications

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“…In both cases, few possible hydrogen bonds are visualized, all of them corresponding to either carboxyl, N-H bond, or carboxylic acid moiety in amoxicillin with the carboxylic acid in the edge of both GO-1 and GO-2. Interestingly, in both cases, the complexes form in parallel approaching with amoxicillin benzene ring to GOs at 2.1 Å; therefore, hydrophobic interactions such as π–π [ 98 , 99 , 100 ] and σ–π [ 101 , 102 , 103 ] might be enhanced.…”

Section: Resultsmentioning

confidence: 99%

Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study

et al. 2021

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The occurrence, persistence, and accumulation of antibiotics and non-steroidal anti-inflammatory drugs (NSAIDs) represent a new environmental problem due to their harmful effects on human and aquatic life. A suitable absorbent for a particular type of pollutant does not necessarily absorb other types of compounds, so knowing the compatibility between a particular pollutant and a potential absorbent before experimentation seems to be fundamental. In this work, the molecular interactions between some pharmaceuticals (amoxicillin, ibuprofen, and tetracycline derivatives) with two potential absorbers, chitosan and graphene oxide models (pyrene, GO-1, and coronene, GO-2), were studied using the ωB97X-D/6-311G(2d,p) level of theory. The energetic interaction order found was amoxicillin/chitosan > amoxicillin/GO-1 > amoxicillin/GO-2 > ibuprofen/chitosan > ibuprofen/GO-2 > ibuprofen/GO-1, the negative sign for the interaction energy in all complex formations confirms good compatibility, while the size of Eint between 24–34 kcal/mol indicates physisorption processes. moreover, the free energies of complex formation were negative, confirming the spontaneity of the processes. The larger interaction of amoxicillin GOs, compared to ibuprofen GOs, is consistent with previously reported experimental results, demonstrating the exceptional predictability of these methods. The second-order perturbation theory analysis shows that the amoxicillin complexes are mainly driven by hydrogen bonds, while van der Waals interactions with chitosan and hydrophobic interactions with graphene oxides are modelled for the ibuprofen complexes. Energy decomposition analysis (EDA) shows that electrostatic energy is a major contributor to the stabilization energy in all cases. The results obtained in this work promote the use of graphene oxides and chitosan as potential adsorbents for the removal of these emerging pollutants from water.

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Section: Resultsmentioning

confidence: 99%

Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study

et al. 2021

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“…Yet, the increased computational expense of DFT necessitates smaller models, typically composed of two to three porous liquid components. For example, binding energies are calculated to examine specic molecular interactions, including those between the gas/porous motif, 67,76 gas/solvent and gas/porous liquid, 77,78 and solvent/porous motif. 67,79 Beyond binding energies, exchange energies of CO 2 /CHCl 3 in a series of POCs provided a detailed picture of CO 2 separation by type II porous liquids.…”

Section: Computational Characterisationmentioning

confidence: 99%