Johannes Eller, former doctoral researcher of the Institute of Thermodynamics and Thermal Process Engineering (ITT), and member within the framework of SFB 1313 and the Integrated Research Training Group IRTG-IMPM, will defend his dissertation:
Title: "PC-SAFT Density Functional Theory in 3 Dimensions: Adsorption in Ordered Porous Media and Solvation Free Energies in Non-Polar Solvents"
Date: 18 November 2022
Time: 1 pm CET
Venue: Institute of Thermodynamics and Thermal Process Engineering ITT, room 1.340 (1. OG), Pfaffenwaldring 9, 70569 Stuttgart
Abstract
Classical density functional theory (DFT) based on the PC-SAFT equation of state [1] is a powerful and accurate method for the prediction of interfacial properties [2] and adsorption phenomena in 1-dimensional slit pores [3]. Aim of this work is to extend PC-SAFT DFT to applications requiring a full 3-dimensional representation.
I calculate adsorption isotherms of ordered porous media, like zeolites and covalent organic frameworks. Results from PC-SAFT DFT are compared to molecular simulations and experiments.
Additionally, I calculate solvation free energies of small molecules in non-polar solvents. The solvation energy is hereby the reversible work required to transfer a molecule from a fixed position in an ideal gas phase to a fixed position in a solvent phase. The accuracy of PC-SAFT DFT is critically assessed in comparison to molecular simulations and experiments.
References
[1]: Gross, Joachim, and Gabriele Sadowski. "Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules." Industrial & engineering chemistry research 40.4 (2001): 1244-1260.
[2]: Rehner, Philipp, and Joachim Gross. "Surface tension of droplets and Tolman lengths of real substances and mixtures from density functional theory." The Journal of chemical physics 148.16 (2018): 164703.
[3]: Sauer, Elmar, and Joachim Gross. "Prediction of adsorption isotherms and selectivities: comparison between classical density functional theory based on the perturbed-chain statistical associating fluid theory equation of state and ideal adsorbed solution theory." Langmuir 35.36 (2019): 11690-11701.