TY - JOUR

T1 - Molecular Dynamics Calculation of Interfacial Tension in a Two-Phase Liquid Hydrocarbon–Water–Surfactant System: From Rarefied to Superdense Surfactant Monolayer

AU - Vanin, A.A.

AU - Volkov, N.A.

AU - Brodskaya, E.N.

AU - Shchekin, A.K.

AU - Turnaeva, E.A.

AU - Polovinkin, M.S.

AU - Eroshkin, Y.A.

N1 - Export Date: 19 October 2024 CODEN: RJPCB Адрес для корреспонденции: Volkov, N.A.; St. Petersburg State UniversityRussian Federation; эл. почта: nikolay.volkov@spbu.ru Текст о финансировании 1: This study was financially supported by GAZPROMNEFT\u2013Technological Partnerships.

PY - 2024/9/1

Y1 - 2024/9/1

N2 - 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.

AB - 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.

KW - all-atom model

KW - coarse-grained model

KW - computer simulation

KW - interfacial tension

KW - liquid hydrocarbons

KW - molecular dynamics method

KW - surfactants

KW - Aerodynamics

KW - Coarse-grained modeling

KW - Elastomers

KW - Interfaces (materials)

KW - Molecular docking

KW - Monolayers

KW - Surface tension

KW - Vortex flow

KW - All-atom model

KW - Dynamics simulation

KW - Liquid hydrocarbons

KW - Molecular dynamics methods

KW - Molecular-dynamics calculation

KW - Surfactant monolayers

KW - Surfactant system

KW - Two-phase liquid

KW - Water-surfactants

KW - Nonionic surfactants

UR - https://www.mendeley.com/catalogue/1385daf2-ec93-360d-a68e-8142d61ff713/

U2 - 10.1134/s0036024424701139

DO - 10.1134/s0036024424701139

M3 - статья

VL - 98

SP - 1997

EP - 2006

JO - Russian Journal of Physical Chemistry A

JF - Russian Journal of Physical Chemistry A

SN - 0036-0244

IS - 9

ER -