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Abstract: A method is proposed for calculating low interfacial tension (IFT) based on molecular dynamics simulation of systems with superdense packing of surfactant molecules at the water–liquid hydrocarbon interface. The interfacial tension was calculated by the molecular dynamics method using the all-atom and coarse-grained models in water–alkane (decane, dodecane) two-phase systems in the presence of various individual surfactants. The following ionic and nonionic surfactants were considered: sodium dodecyl sulfate (SDS), cetyltrimethylammonium chloride (CTAC), sodium dodecylbenzenesulfonate (SDBS), sodium decet-6 sulfate C10E6SO4Na, hexaethylene glycol monodecyl ether (C10E6), triethylene glycol monononadecyl ether (C19E3), and octapropoxypentaethylene glycol monododecyl ether (C12P8E5). It was shown that the interfacial tension decreases to zero when surfactant adsorption increases to the limiting values. © The Author(s) 2024. ISSN 0036-0244, Russian Journal of Physical Chemistry A, 2024, Vol. 98, No. 9, pp. 1997–2006. The Author(s), 2024. This article is an open access publication.
Original languageEnglish
Pages (from-to)1997-2006
Number of pages10
JournalRussian Journal of Physical Chemistry A
Volume98
Issue number9
DOIs
StatePublished - 1 Sep 2024

    Research areas

  • all-atom model, coarse-grained model, computer simulation, interfacial tension, liquid hydrocarbons, molecular dynamics method, surfactants, Aerodynamics, Coarse-grained modeling, Elastomers, Interfaces (materials), Molecular docking, Monolayers, Surface tension, Vortex flow, All-atom model, Dynamics simulation, Liquid hydrocarbons, Molecular dynamics methods, Molecular-dynamics calculation, Surfactant monolayers, Surfactant system, Two-phase liquid, Water-surfactants, Nonionic surfactants

ID: 126390055