Determining interfacial tension and critical micelle concentrations of surfactants from atomistic molecular simulations.

Autor: Cárdenas H; Department of Chemical Engineering, Imperial College London, South Kensington Campus, SW7 2AZ, United Kingdom., Kamrul-Bahrin MAH; Department of Chemical Engineering, Imperial College London, South Kensington Campus, SW7 2AZ, United Kingdom., Seddon D; Department of Chemical Engineering, Imperial College London, South Kensington Campus, SW7 2AZ, United Kingdom., Othman J; Specialty Chemical Technology, PETRONAS Research Sdn Bhd, Malaysia., Cabral JT; Department of Chemical Engineering, Imperial College London, South Kensington Campus, SW7 2AZ, United Kingdom., Mejía A; Departamento de Ingenieria Quimica, Universidad de Concepcion, Concepcion, Chile., Shahruddin S; Specialty Chemical Technology, PETRONAS Research Sdn Bhd, Malaysia., Matar OK; Department of Chemical Engineering, Imperial College London, South Kensington Campus, SW7 2AZ, United Kingdom., Müller EA; Department of Chemical Engineering, Imperial College London, South Kensington Campus, SW7 2AZ, United Kingdom. Electronic address: e.muller@imperial.ac.uk.
Jazyk: angličtina
Zdroj: Journal of colloid and interface science [J Colloid Interface Sci] 2024 Nov 15; Vol. 674, pp. 1071-1082. Date of Electronic Publication: 2024 Jul 08.
DOI: 10.1016/j.jcis.2024.07.002
Abstrakt: Hypothesis Atomistically-detailed models of surfactants provide quantitative information on the molecular interactions and spatial distributions at fluid interfaces. Hence, it should be possible to extract from this information, macroscopical thermophysical properties such as interfacial tension, critical micelle concentrations and the relationship between these properties and the bulk fluid surfactant concentrations. Simulations and Experiments Molecular-scale interfacial of systems containing n-dodecyl β-glucoside (APG 12 ) are simulated using classical molecular dynamics. The bulk phases and the corresponding interfacial regions are all explicitly detailed using an all-atom force field (PCFF+). During the simulation, the behaviour of the interface is analyzed geometrically to obtain an approximated value of the critical micelle concentration (CMC) in terms of the surfactant area number density and the interfacial tension is assessed through the analysis of the forces amongst molecules. New experimental determinations are reported for the surface tension of APG 12 at the water/air and at the water/n-decane interfaces. Findings We showcase the application of a thermodynamic framework that inter-relates interfacial tensions, surface densities, CMCs and bulk surfactant concentrations, which allows the in silico quantitative prediction of interfacial tension isotherms.
Competing Interests: Declaration of Competing Interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Erich A. Müller reports financial support was provided by Petroliam Nasional Bhd. Ariif H. Kamrul Bahrin reports financial support was provided by Petroliam Nasional Bhd. Jofry Othman reports a relationship with Petroliam Nasional Bhd that includes: employment. Sara Shahruddin reports a relationship with Petroliam Nasional Bhd that includes: employment. If there are other authors, they declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2024 The Author(s). Published by Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
Externí odkaz: