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dc.contributor.authorKumar, Vinod
dc.contributor.authorVerma, Rajni
dc.contributor.authorSatodia, Dwarkesh
dc.contributor.authorRay, Debes
dc.contributor.authorKuperkar, Ketan C.
dc.contributor.authorAswal, Vinod K.
dc.contributor.authorMitchell-Koch, Katie R.
dc.contributor.authorBahadur, Pratap
dc.identifier.citationKumar, V., Verma, R., Satodia, D., Ray, D., Kuperkar, K., Aswal, V. K., . . . Bahadur, P. (2021). Contrasting effect of 1-butanol and 1,4-butanediol on the triggered micellar self-assemblies of C16-type cationic surfactants. Physical Chemistry Chemical Physics, 23(35), 19680-19692. doi:10.1039/d1cp01666ken_US
dc.descriptionClick on the DOI link to access the article (may not be free).en_US
dc.description.abstractThe self-assembly in aqueous solutions of three quaternary salt-based $C_{16}$-type cationic surfactants with different polar head groups and identical carbon alkyl chain viz., cetylpyridinium bromide (CPB), cetyltrimethylammonium tosylate (CTAT), and cetyltriphenylphosphonium bromide (CTPPB) in the presence of 1-butanol (BuOH) and 1,4-butanediol (BTD) was investigated using tensiometry, 2D-nuclear Overhauser enhancement spectroscopy (2D-NOESY) and small angle neutron scattering (SANS) techniques. The adsorption parameters and micellar characteristics evaluated at 303.15 K distinctly showed that BuOH promotes the mixed micelle formation while BTD interfered with the micellization phenomenon. The SANS data fitted using an ellipsoid (as derived by Hayter and Penfold using the Ornstein-Zernike equation and the mean spherical approximation) and wormlike micellar models offered an insight into the micelle size/shape and aggregation number $(N_{agg})$ in the examined systems. The evaluated descriptors presented a clear indication of the morphology transition in cationic micelles as induced by the addition of the two alcohols. We also offer an investigation into the acceptable molecular interactions governing the differences in micelle morphologies, using the non-invasive 2D-NOESY technique and molecular modeling. The experimental observations elucidated from computational simulation add novelty to this work. Giving an account to the structural complexity in the three cationic surfactants, the molecular dynamics (MD) simulation was performed for CPB micelles in an aqueous solution of alcohols that highlighted the micelle solvation and structural transition, which is further complemented in terms of critical packing parameter (PP) for the examined systems.en_US
dc.description.sponsorshipV. K. acknowledges the Department of Chemistry, Sardar Vallabhbhai National Institute of Technology (SVNIT), Gujarat, for providing the instrumentation facility. The authors also sincerely acknowledge Dr Kulbir Singh, Department of Chemistry, StFX University, Antigonish, Nova Scotia, Canada for the spectral 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. EPS-0903806 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 responsibility of the authors and does not necessarily represent the official views of the National Institute of General Medical Sciences or the National Institutes ...en_US
dc.publisherRoyal Society of Chemistryen_US
dc.relation.ispartofseriesPhysical Chemistry Chemical Physics;Vol. 23, Iss. 35
dc.subjectCationic surfactantsen_US
dc.subjectIntegral equationsen_US
dc.subjectMolecular dynamicsen_US
dc.subjectSelf assemblyen_US
dc.subjectSulfur compoundsen_US
dc.titleContrasting effect of 1-butanol and 1,4-butanediol on the triggered micellar self-assemblies of $C_{16}-$type cationic surfactantsen_US
dc.rights.holder© the Owner Societies.en_US

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