2022
DOI: 10.1016/j.chemosphere.2022.136733
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Adsorption of perfluoroalkyl acids on granular activated carbon supported chitosan: Role of nanobubbles

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Cited by 16 publications
(7 citation statements)
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“…CMC, β‐GP and HA molecules were modeled and simulated using the Amorphous Cell and DMol3 modules in Material Studio 2020 software to analyze their interactions, and the electrostatic potential was analyzed by electrical density and electrostatics. [ 54 ] This was also preceded by the optimization of the molecular geometry using the Forcite module to obtain the most stable conformation.…”
Section: Methodsmentioning
confidence: 99%
“…CMC, β‐GP and HA molecules were modeled and simulated using the Amorphous Cell and DMol3 modules in Material Studio 2020 software to analyze their interactions, and the electrostatic potential was analyzed by electrical density and electrostatics. [ 54 ] This was also preceded by the optimization of the molecular geometry using the Forcite module to obtain the most stable conformation.…”
Section: Methodsmentioning
confidence: 99%
“…Chitosan is another naturally occurring material that has shown effectiveness in removing PFASs from aqueous environments. Liu et al [ 63 ] employed DFT methods to calculate adsorption energies between various PFASs and chitosan. The adsorption configurations were also optimized and calculated using electrostatic potential maps.…”
Section: Adsorbents and Morphologymentioning
confidence: 99%
“…Also, even though adsorption energies increased as the length of the CF chains increased, these energies reached a limit. As the CF chains move closer to the chitosan surface, they interfere with other potential electrostatic binding sites and impact the overall adsorption process [ 63 ].…”
Section: Adsorbents and Morphologymentioning
confidence: 99%
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