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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-01-01
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| Series: | Polymers |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4360/14/3/543 |
| _version_ | 1797485241843056640 |
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| author | Thao X. D. Nguyen Tuan V. Vu Sepideh Razavi Dimitrios V. Papavassiliou |
| author_facet | Thao X. D. Nguyen Tuan V. Vu Sepideh Razavi Dimitrios V. Papavassiliou |
| author_sort | Thao X. D. Nguyen |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-09T23:16:56Z |
| format | Article |
| id | doaj.art-c1de8df34fdf4f7bb4e58010639f83be |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-09T23:16:56Z |
| publishDate | 2022-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-c1de8df34fdf4f7bb4e58010639f83be2023-11-23T17:35:35ZengMDPI AGPolymers2073-43602022-01-0114354310.3390/polym14030543Coarse Grained Modeling of Multiphase Flows with SurfactantsThao X. D. Nguyen0Tuan V. Vu1Sepideh Razavi2Dimitrios V. Papavassiliou3School of Chemical, Biological, and Material Engineering, University of Oklahoma, Norman, OK 73019, USASchool of Chemical, Biological, and Material Engineering, University of Oklahoma, Norman, OK 73019, USASchool of Chemical, Biological, and Material Engineering, University of Oklahoma, Norman, OK 73019, USASchool of Chemical, Biological, and Material Engineering, University of Oklahoma, Norman, OK 73019, USACoarse-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.https://www.mdpi.com/2073-4360/14/3/543coarse grained computationssurfactantsoil–water interfacesmultiphase flow |
| spellingShingle | Thao X. D. Nguyen Tuan V. Vu Sepideh Razavi Dimitrios V. Papavassiliou Coarse Grained Modeling of Multiphase Flows with Surfactants Polymers coarse grained computations surfactants oil–water interfaces multiphase flow |
| 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 | coarse grained computations surfactants oil–water interfaces multiphase flow |
| url | https://www.mdpi.com/2073-4360/14/3/543 |
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