This project is a subproject of CHIGP. In a short term, it mainly focuses on fundamental research of advanced association models, e.g. the influence of the behavior of the dispersion interaction; the connections among hydrogen-bonding from quantum chemistry, free site fraction and static permittivity. In a long term, it will provide solid basis for developing a predictive and robust thermodynamic model, which is able to model the phase behavior of as many complex systems as possible, e.g. petroleum, chemicals, polymer, pharmaceuticals, biochemicals, ionic liquids, 3M (Mining, Minerals, Metals), paper & pulp, etc. Besides the phase behavior, the physical properties, e.g. speed of sound, heat capacities and joule-thomson coefficients, and transport properties, e.g. surface tension, will also be studied in a general and consistent way within the framework of advanced thermodynamic models.
Head of project: Prof. Georgios Kontogeorgis, gk@kt.dtu.dk