Unveiling the hydrophilic nature of SDS surfactant through molecular simulations: Exploring the influence of charge distribution on interfacial properties in the vacuum/SDS/water system

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dc.contributor.authorParra, Jose G.
dc.contributor.authorIza, Peter
dc.contributor.authorDominguez, Hector
dc.contributor.authorSchott, Eduardo
dc.contributor.authorZarate, Ximena
dc.date.accessioned2025-01-20T16:17:41Z
dc.date.available2025-01-20T16:17:41Z
dc.date.issued2024
dc.description.abstractThe hydrophilicity of SDS surfactant was evaluated using different charge distributions derived from atomic charges obtained by quantum mechanical calculations. The atomic charges were determined using the Hirshfeld, CM5, CHELPG, and Merz-Kollman methods. The results indicate that the correct charge distribution in the hydrophilic group has an impact on the description of the surfactant hydrophilicity, which allows us to obtain a good estimation of the interfacial properties of the vacuum/SDS/water system. Two models of charge distribution based on the point charge model were proposed for SDS surfactant, using atomic charges computed through Quantum Mechanical calculations. The charge distributions derived from CM5, Merz-Kollman, and CHELPG atomic charges consistently predict the interfacial properties such as: area occupied per molecule, interfacial thicknesses, and radial distribution functions. Using Molecular Dynamics simulations, the ability of the charge distributions combined with nonbonded parameters of the GROMOS53A6 force field to predict the interfacial properties has the following order: CM5 > Merz-Kollman approximate to CHELPG > Hirshfeld. In contrast, the charge distributions overestimated the reduction of the interfacial tension of the vacuum/SDS/water system. Interfacial properties such as interfacial tension, area occupied per SDS molecule, and molecular interaction between the hydrophilic headgroup and water molecules were evaluated. Simulations demonstrated that the high interfacial activity of the SDS surfactant is associated with the high negative charge distribution defined for the hydrophilic headgroup of the surfactant, which enhances the ability to attract water molecules and the solvation of the hydrophilic region.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.molliq.2024.124692
dc.identifier.eissn1873-3166
dc.identifier.issn0167-7322
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2024.124692
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/90610
dc.identifier.wosidWOS:001229633600001
dc.language.isoen
dc.revistaJournal of molecular liquids
dc.rightsacceso restringido
dc.subjectCharge distribution
dc.subjectHydrophilicity
dc.subjectInterfacial properties
dc.subjectMolecular Dynamics
dc.subjectQM calculations
dc.subjectSurfactants
dc.titleUnveiling the hydrophilic nature of SDS surfactant through molecular simulations: Exploring the influence of charge distribution on interfacial properties in the vacuum/SDS/water system
dc.typeartículo
dc.volumen401
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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