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Coarse Grained Modeling of Multiphase Flows with Surfactants

Coarse-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 wor...

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Autores principales: Nguyen, Thao X. D., Vu, Tuan V., Razavi, Sepideh, Papavassiliou, Dimitrios V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8840224/
https://www.ncbi.nlm.nih.gov/pubmed/35160531
http://dx.doi.org/10.3390/polym14030543
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author Nguyen, Thao X. D.
Vu, Tuan V.
Razavi, Sepideh
Papavassiliou, Dimitrios V.
author_facet Nguyen, Thao X. D.
Vu, Tuan V.
Razavi, Sepideh
Papavassiliou, Dimitrios V.
author_sort Nguyen, Thao X. D.
collection PubMed
description Coarse-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.
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spelling pubmed-88402242022-02-13 Coarse Grained Modeling of Multiphase Flows with Surfactants Nguyen, Thao X. D. Vu, Tuan V. Razavi, Sepideh Papavassiliou, Dimitrios V. Polymers (Basel) Article Coarse-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. MDPI 2022-01-28 /pmc/articles/PMC8840224/ /pubmed/35160531 http://dx.doi.org/10.3390/polym14030543 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Nguyen, Thao X. D.
Vu, Tuan V.
Razavi, Sepideh
Papavassiliou, Dimitrios V.
Coarse Grained Modeling of Multiphase Flows with Surfactants
title Coarse Grained Modeling of Multiphase Flows with Surfactants
title_full Coarse Grained Modeling of Multiphase Flows with Surfactants
title_fullStr Coarse Grained Modeling of Multiphase Flows with Surfactants
title_full_unstemmed Coarse Grained Modeling of Multiphase Flows with Surfactants
title_short Coarse Grained Modeling of Multiphase Flows with Surfactants
title_sort coarse grained modeling of multiphase flows with surfactants
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8840224/
https://www.ncbi.nlm.nih.gov/pubmed/35160531
http://dx.doi.org/10.3390/polym14030543
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