Investigating micelle formation in systems with benzethonium chloride and n-lauroyl sarcosine sodium salt: The impact of thermal effects and ethyl lactate concentration using volumetric, statistical, acoustic, and molecular dynamic methods

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dc.contributor.authorFatma, Ishrat
dc.contributor.authorCantero-Lopez, Plinio
dc.contributor.authorSharma, Vivek
dc.contributor.authorYanez, Osvaldo
dc.contributor.authorCorrea, Cristian
dc.contributor.authorSanchez, Julio
dc.contributor.authorThakur, Ramesh Chand
dc.contributor.authorKumar, Ashish
dc.date.accessioned2025-01-20T16:10:21Z
dc.date.available2025-01-20T16:10:21Z
dc.date.issued2024
dc.description.abstractSurface active agents (SAAs) are versatile molecules that possess the ability to serve as multifunctional ingredients in a wide range of consumer products across various industrial sectors. These molecules can act as wetting and dispersion agents, emulsifiers, foaming and anti-foaming agents, lubricants, and more. The objective of this study was to evaluate the effect of temperature, and ethyl lactate concentration on micelle formation in systems containing benzethonium chloride (BC) and N-lauroyl sarcosine sodium salt (NLSS). The experimental measurements were conducted at three equidistant temperatures i.e., 298.15 K to 318.15 K and pressure, P=0.1 =0.1 MPa. Several volumetric as well as compressibility parameters including apparent molar properties ( V phi , K phi , S ), partial molar properties (V degrees phi , V degrees phi , K degrees phi, S ), transport properties ( Delta tr V degrees phi , Delta tr K degrees phi, S ), hydration number, etc. have been evaluated. A Bayesian two-factor design with uninformative priors was used to analyze the values of V degrees phi , and K degrees phi,S. S . It was possible to determine that the temperature factors, and the ethyl lactate (EL) addition significantly influence the results for V degrees phi while for K degrees phi, S it is not appreciable at 5and 10% in EL concentration when BC and NLSS systems is compared. The simulations of the micellization process show the impact of temperature, particularly in the presence of ethyl lactate, is evident in the structural and dynamic changes observed in the micelles. Specifically, as the temperature rises from 298.15 K to 318.15 K, the self-assembly process becomes more spontaneous and accelerated, leading to larger and more spherical micelles. These alterations in micelle size, shape, and orientation enhance their capacity to effectively solubilize hydrophobic substances. The computational simulations demonstrated that BC molecules exhibit spontaneous aggregation at the interface of polarnonpolar systems, resulting in the formation of a monolayer. In this monolayer, the heads of the molecules are oriented towards the polar phase, while the hydrophobic tails are in the nonpolar phase. Similarly, the NLSS system exhibits a continuous and gradual process of self-organization over a period of 120 ns, where NLSS molecules naturally come together to create a single layer arrangement at the zigzag-shaped boundary.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.molliq.2024.125739
dc.identifier.eissn1873-3166
dc.identifier.issn0167-7322
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2024.125739
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/90207
dc.identifier.wosidWOS:001297642900001
dc.language.isoen
dc.revistaJournal of molecular liquids
dc.rightsacceso restringido
dc.subjectThermodynamic study
dc.subjectSurfactants
dc.subjectEthyl lactate
dc.subjectInteractions
dc.subjectBayesian approach
dc.subjectMolecular simulations
dc.titleInvestigating micelle formation in systems with benzethonium chloride and n-lauroyl sarcosine sodium salt: The impact of thermal effects and ethyl lactate concentration using volumetric, statistical, acoustic, and molecular dynamic methods
dc.typeartículo
dc.volumen411
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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