Johannes Eller successfully defended his doctoral thesis

Our former SFB 1313 doctoral researcher Johannes Eller successfully defended his doctoral thesis "PC-SAFT Density Functional Theory in 3 Dimensions: Adsorption in Ordered Porous Media and Solvation Free Energies in Non-Polar Solvents" on 18 November 2022. Congratulations!

Johannes Eller was a doctoral researcher at 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.

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