dc.contributor.author Kumar, Vinod dc.contributor.author Sai, Geetha M. dc.contributor.author Verma, Rajni dc.contributor.author Mitchell-Koch, Katie R. dc.contributor.author Ray, Debes dc.contributor.author Aswal, Vinod K. dc.contributor.author Thareja, Prachi dc.contributor.author Kuperkar, Ketan C. dc.contributor.author Bahadur, Pratap dc.date.accessioned 2021-06-01T03:42:08Z dc.date.available 2021-06-01T03:42:08Z dc.date.issued 2021-04-01 dc.identifier.citation Kumar, V., Sai, G. M., Verma, R., Mitchell-Koch, K. R., Ray, D., Aswal, V. K., . . . Bahadur, P. (2021). Tuning cationic micelle properties with an antioxidant additive: A molecular perspective. Langmuir, doi:10.1021/acs.langmuir.1c00290 en_US dc.identifier.issn 0743-7463 dc.identifier.issn 1520-5827 dc.identifier.uri https://doi.org/10.1021/acs.langmuir.1c00290 dc.identifier.uri https://soar.wichita.edu/handle/10057/20077 dc.description Click on the DOI link to access the article (may not be free). en_US dc.description.abstract In this work, we characterize the micellization and morphology transition induced in aqueous cetyltrimethylammonium bromide (CTAB) solution by the addition of the antioxidant propyl gallate (PG) using tensiometry, rheology, and small-angle neutron scattering (SANS) techniques combined with the molecular dynamics (MD) simulation approach. The adsorption of CTAB at the air–water interface in the presence of varying [PG] revealed a progressive decrease in the critical micelle concentration (CMC), while the changes in different interfacial parameters indicated enhancement of the hydrophobicity induced by PG in the CTAB micellar system. The dynamic rheology behavior indicated an increase in the flow viscosity (η) as a function of [PG]. Moreover, the rheological components (storage modulus, G′, and loss modulus, G″) depicted the viscoelastic features. SANS measurements depicted the existence of ellipsoidal micelles with varying sizes and aggregation number $(N_{agg})$ as a function of [PG] and temperature. Computational simulation performed using density functional theory (DFT) calculations and molecular dynamics (MD) provided an insight into the atomic composition of the examined system. The molecular electrostatic potential (MEP) analysis depicted a close proximity of CTAB, i.e., emphasized favorable interactions between the quaternary nitrogen of CTAB and the hydroxyl group of the PG monomer, further validated by the two-dimensional nuclear Overhauser enhancement spectroscopy (2D-NOESY), which showed the penetration of PG inside the CTAB micelles. In addition, various dynamic properties, viz., the radial distribution function (RDF), the radius of gyration $(R_g),$ and solvent-accessible surface area (SASA), showed a significant microstructural evolution of the ellipsoidal micelles in the examined CTAB–PG system, where the changes in the micellar morphology with a more elongated hydrophobic chain and the increased $(R_g),$ and SASA values indicated the notable intercalation of PG in the CTAB micelles. en_US dc.description.sponsorship V.K. acknowledges the Department of Chemistry, Sardar en_US Vallabhbhai National Institute of Technology (SVNIT), Gujarat, for providing the instrumentation facility for analysis. K.R.M.-K. acknowledges support from the National Science Foundation under Grant No. CHE-1665157, the Wichita State University Department of Chemistry and Fairmount College of Liberal Arts and Sciences; computational resources funded by the National Science Foundation under Award no. EPS0903806 and matching support from the State of Kansas through the Kansas Board of Regents; and the National Institute of General Medical Sciences (P20 GM103418) from the National Institutes of Health. The content is solely the Langmuir pubs.acs.org/Langmuir Article https://doi.org/10.1021/acs.langmuir.1c00290 Langmuir 2021, 37, 4611−4621 4619 responsibility of the authors and does not necessarily represent the official views of the National Institute of General Medical Sciences or the National Institutes of Health. dc.language.iso en_US en_US dc.publisher American Chemical Society en_US dc.relation.ispartofseries Langmuir; dc.subject Scattering en_US dc.subject Hydrophobicity en_US dc.subject Solution chemistry en_US dc.subject Molecules en_US dc.subject Micelles en_US dc.title Tuning cationic micelle properties with an antioxidant additive: A molecular perspective en_US dc.type Article en_US dc.rights.holder © 2021 American Chemical Society en_US
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