Coarse Grained Modeling of Multiphase Flows with Surfactants

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dc.contributor.authorNguyen, Thao X. D.
dc.contributor.authorVu, Tuan V.
dc.contributor.authorRazavi, Sepideh
dc.contributor.authorPapavassiliou, Dimitrios V.
dc.date.accessioned2022-06-21T11:35:23Z
dc.date.available2022-06-21T11:35:23Z
dc.date.issued2022-01-28
dc.description.abstractCoarse-grained modeling methods allow simulations at larger scales than molecular dynamics, making it feasible to simulate multifluid systems. It is, however, critical to use model parameters that represent the fluid properties with fidelity under both equilibrium and dynamic conditions. In this work, dissipative particle dynamics (DPD) methods were used to simulate the flow of oil and water in a narrow slit under Poiseuille and Couette flow conditions. Large surfactant molecules were also included in the computations. A systematic methodology is presented to determine the DPD parameters necessary for ensuring that the boundary conditions were obeyed, that the oil and water viscosities were represented correctly, and that the velocity profile for the multifluid system agreed with the theoretical expectations. Surfactant molecules were introduced at the oil–water interface (sodium dodecylsulfate and octaethylene glycol monododecyl ether) to determine the effects of surface-active molecules on the two-phase flow. A critical shear rate was found for Poiseuille flow, beyond which the surfactants desorbed to form the interface forming micelles and destabilize the interface, and the surfactant-covered interface remained stable under Couette flow even at high shear rates.en_US
dc.description.peerreviewYesen_US
dc.identifier.citationNguyen, Thao X.D., Tuan V. Vu, Sepideh Razavi, and Dimitrios V. Papavassiliou. 2022. "Coarse Grained Modeling of Multiphase Flows with Surfactants" Polymers 14, no. 3: 543. https://doi.org/10.3390/polym14030543en_US
dc.identifier.doi10.3390/polym14030543en_US
dc.identifier.urihttps://hdl.handle.net/11244/335871
dc.languageen_USen_US
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectcoarse grained computationsen_US
dc.subjectsurfactantsen_US
dc.subjectoil-water interfacesen_US
dc.subjectmultiphase flowen_US
dc.titleCoarse Grained Modeling of Multiphase Flows with Surfactantsen_US
dc.typeArticleen_US
ou.groupGallogly College of Engineering::School of Chemical, Biological and Materials Engineeringen_US

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