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dc.contributor.authorSantana, Adriano
dc.contributor.authorFarinha, Andreia S. F.
dc.contributor.authorZarzar Torano, Aniela
dc.contributor.authorIbrahim, Mahmoud
dc.contributor.authorMishra, Himanshu
dc.date.accessioned2020-11-02T13:34:55Z
dc.date.available2020-11-02T13:34:55Z
dc.date.issued2020-10-15
dc.date.submitted2020-06-10
dc.identifier.citationSantana, A., Farinha, A. S. F., Toraño, A. Z., Ibrahim, M., & Mishra, H. (2020). A first-principles approach for treating wastewaters. International Journal of Quantum Chemistry. doi:10.1002/qua.26501
dc.identifier.issn0020-7608
dc.identifier.issn1097-461X
dc.identifier.doi10.1002/qua.26501
dc.identifier.urihttp://hdl.handle.net/10754/665770
dc.description.abstractNumerous materials are employed for the removal of contaminants from wastewaters. However, the regeneration/reuse of these materials is still seldom practiced. Quantitative insights into intermolecular forces between the contaminants and the functional surfaces might aid the rational design of reusable materials. Here, we compare the efficacies of aliphatic (C8H18), aromatic (C6H6), and aromatic perfluorinated (C6F6) moieties at removing methylene blue (MB+) as a surrogate cationic dye from water. We employed density functional theory with an implicit polarizable continuum model for water to accurately determine the contributions of the solvent's electrostatics in the adsorption process. Our calculations pinpointed the relative contributions of π-π stacking, van der Waals complexation, hydrogen bonding, and cation-π interactions, predicting that MB+ would bind the strongest with C6F6 due to hydrogen bonding and the weakest with C8H18. Complementary laboratory experiments revealed that, despite the similar hydrophobicity of silica beads functionalized with Si-C8H17, Si-C6H5, and Si-C6F5 groups, as characterized by their water contact angles, the relative uptake of aqueous MB+ varied as Si-C6F5 (95%) > Si-C6H5 (35%) > Si-C8H17 (3%). This first principles-led experimental approach can be easily extended to other classes of dyes, thereby advancing the rational design of adsorbents.
dc.description.sponsorshipThis research used the resources of the Supercomputing Laboratory at King Abdullah University of Science and Technology (KAUST) in Thuwal, Saudi Arabia. The authors thank Mr Xavier Pita, Scientific Illustrator at KAUST, for preparing Figure 6 and Dr Michael Cusack (KAUST) for scientific editing. The authors gratefully acknowledge discussions with Dr Riccarda Caputto (ETH, Zurich) and Dr Tod Pascal (University of California San Diego) at, respectively, the beginning and end of this project. Himanshu Mishra acknowledges KAUST for funding (Grant #BAS/1/1070-01-01).
dc.publisherWiley
dc.relation.urlhttps://onlinelibrary.wiley.com/doi/10.1002/qua.26501
dc.rightsThis is an open access article under the terms of the Creative Commons Attribution-NonCommercial License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/
dc.titleA first-principles approach for treating wastewaters
dc.typeArticle
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Division
dc.contributor.departmentChemical Engineering Program
dc.contributor.departmentEnvironmental Science and Engineering Program
dc.contributor.departmentInterfacial Lab
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentWater Desalination and Reuse Center (WDRC), Division of Biological and Environmental Science and Engineering (BESE) King Abdullah University of Science and Technology (KAUST) Thuwal Saudi Arabia
dc.contributor.departmentWater Desalination and Reuse Research Center (WDRC)
dc.identifier.journalInternational Journal of Quantum Chemistry
dc.eprint.versionPublisher's Version/PDF
dc.identifier.arxivid10.22541/au.159188054.40647665
kaust.personSantana, Adriano
kaust.personFarinha, Andreia S. F.
kaust.personZarzar Torano, Aniela
kaust.personIbrahim, Mahmoud
kaust.personMishra, Himanshu
kaust.grant.numberBAS/1/1070-01-01
dc.date.accepted2020-09-09
dc.identifier.eid2-s2.0-85092105263
refterms.dateFOA2020-11-02T13:35:47Z
kaust.acknowledged.supportUnitSupercomputing Laboratory


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This is an open access article under the terms of the Creative Commons Attribution-NonCommercial License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.
Except where otherwise noted, this item's license is described as This is an open access article under the terms of the Creative Commons Attribution-NonCommercial License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.