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dc.contributor.authorKumar, Vinod
dc.contributor.authorSai, Geetha M.
dc.contributor.authorVerma, Rajni
dc.contributor.authorMitchell-Koch, Katie R.
dc.contributor.authorRay, Debes
dc.contributor.authorAswal, Vinod K.
dc.contributor.authorThareja, Prachi
dc.contributor.authorKuperkar, Ketan C.
dc.contributor.authorBahadur, Pratap
dc.identifier.citationKumar, 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.1c00290en_US
dc.descriptionClick on the DOI link to access the article (may not be free).en_US
dc.description.abstractIn 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.sponsorshipV.K. acknowledges the Department of Chemistry, Sardar 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 Article 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.en_US
dc.publisherAmerican Chemical Societyen_US
dc.subjectSolution chemistryen_US
dc.titleTuning cationic micelle properties with an antioxidant additive: A molecular perspectiveen_US
dc.rights.holder© 2021 American Chemical Societyen_US

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