Prof. Dr. Joachim Groß
Institute of Thermodynamics and Thermal Process Engineering Universität Stuttgart
Predicting interfacial properties using approaches from molecular thermodynamics
Classical density functional theory (DFT) and molecular simulations are powerful methods for predicting adsorption phenomena and for predicting properties of liquid-fluid interfaces. The talk assesses DFT through comparison to results from molecular simulations and compares both to experimental data. Systems thereby investigated include vapor-liquid and liquid-liquid interfaces of mixtures, as well as adsorption processes at planar walls or microporous materials. Predictions from DFT are found in very good agreement to results from molecular simulations. Contact angles of liquid droplents on solid substrates are also described in good agreement to experimental data. Dynamic density functional theory (DDFT) allows predicting coalescence events of droplets and therewith forms an important bridge to continuum mechanics.