Abstract
Interfacial tension (IFT) between water and alkane liquid phases has been studied by dissipative particle dynamics (DPD) simulations. The DPD interaction parameters as a function of temperature are estimated using the COSMO-RS model (Conductor-like Screening Model for Real Solvents) through the Flory-Huggins interaction parameter matching the infinite dilution activity coefficient. The computed interfacial tension agrees well with the experimental values for all temperatures. The proposed method for determining DPD interactions provides the basis to estimate interactions for complex systems such as nonionic and ionic surfactant systems.
| Original language | English |
|---|---|
| Pages (from-to) | 131-139 |
| Number of pages | 9 |
| Journal | Journal of Molecular Liquids |
| Volume | 246 |
| DOIs | |
| State | Published - Nov 2017 |
Bibliographical note
Publisher Copyright:© 2017
Keywords
- COSMO-RS
- Coarse grained models
- Dissipative particle dynamics
- Flory-Huggins interaction
- Interfacial tension
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Spectroscopy
- Physical and Theoretical Chemistry
- Materials Chemistry
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