SFB 1313 doctoral researcher Elmar Sauer and SFB 1313 principal investigator Joachim Groß won the publication award of Faculty 4 (Energy-, Process- and Bio-Engineering) for their paper: “Classical Density Functional Theory for Liquid–Fluid Interfaces and Confined Systems: A Functional for the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State”. The award ceremony took place in the framework of the University's Research Day, during which the prize is awarded to a total of ten publications from all ten faculties. The prize is endowed with 2,500 euros.
The University of Stuttgart’s Research Day took place for the second time on 18th February 2019 (Auditorium V47.03, Campus Vaihingen), organized by the Vice Rector for Research and Advanced Graduate Education, to honour the research achievements of scientists and academics at the university, and to facilitate inter-university networking.
Paper abstract
A Helmholtz energy functional based on the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State is proposed. A weighted density approximation is used to develop two variants of dispersion functionals. We conduct molecular simulations (Monte Carlo) in order to assess both models. The structure of thin liquid adsorbed layers of a few molecular diameters thickness are shown to be particularly meaningful to detect deficiencies of Helmholtz energy functionals and thus discriminate between models. We further compare the model to experimental data of interfacial tensions for pure components and for binary mixtures exhibiting vapour – liquid equilibria and liquid-liquid equilibria. The proposed Helmholtz energy functional is in good agreement with experimental data of pure (organic) substances and mixtures and compares well with molecular simulation data of fluids adsorbing at solid interfaces.
