feos-org
Liquid-Liquid Interface Calculations
Hello there! I'm a PhD student in chemical engineering from the university of Bologna. I would like to implement the PC-SAFT-DFT to polymer mixtures liquid-liquid interfaces in order to evaluate interfacial properties and density profiles. Is currently possible? Is there any tutorial? Thank you!!
Hello! Thank you for your interest in working with feos. I would like to point you first to the tutorial we have on calculating pure-component surface tensions:
https://feos-org.github.io/feos/tutorials/dft/pcsaft/pcsaft_surface_tension.html
The extension to mixtures and liquid-liquid equilibria is reasonably straightforward. You can use the PhaseEquilibrium.tp_flash() function to calculate the LLE and use the result in PlanarInterface.from_tanh() to initialize a density profile that you can solve analogously to the example with pure water above.
This is a high-level overview, so please feel free to come back to us if you run into troubles or have more specific questions.
Hello! Thank you for your interest in working with feos. I would like to point you first to the tutorial we have on calculating pure-component surface tensions: https://feos-org.github.io/feos/tutorials/dft/pcsaft/pcsaft_surface_tension.html The extension to mixtures and liquid-liquid equilibria is reasonably straightforward. You can use the
PhaseEquilibrium.tp_flash()function to calculate the LLE and use the result inPlanarInterface.from_tanh()to initialize a density profile that you can solve analogously to the example with pure water above.This is a high-level overview, so please feel free to come back to us if you run into troubles or have more specific questions.
Thank you, I'll try to work it out. FEOS is an amazing project!