Density functional theory for molecules with non-central dipole on the basis of an anisotropic perturbation theory

• Applicant: Professor Dr.-Ing. Kai Langenbach
• Subject Area: Technical Thermodynamics ; Chemical and Thermal Process Engineering
• Term: from 2016 to 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 322191849

In chemical engineering the thermo-physical properties of pure compounds play a major role. They are needed for practically every development, design or optimization of apparatuses. Despite substantial progress in their description and prediction with so-called equations of state in the past decades, there are still many substances, which cannot be described with this kind of theory. This is especially true, if not only pure compounds, but also mixtures are considered. Substances that have a polar character and tend to form local structures have turned out to be especially challenging to model. Probably the best known substance from this class is water. In itself, water is a simply built molecule. Nevertheless, there exists to date no physically based equation of state that can quantitatively describe its properties. Water has, in spite of its simple molecular structure, a complex charge distribution, which contains non-central dipoles. In the literature approaches are described for central dipoles, however, not for non-central ones. In this project such an approach is to be developed for simple model fluids. This is a step towards the direction of a quantitative theoretical description of water and other polar substances with equations of state. The project is to be realized within a year, in cooperation with Walter G. Chapman at Rice University in Houston, TX.

• DFG Programme: Research Fellowships
• International Connection: USA
• Host: Professor Walter G. Chapman