Andre Bardow, Ernesto Kriesten, Sven Kossack, Wolfgang Marquardt:
MEXA goes CAMD – Computer-Aided molecular design for physical property model building
In: B. Braunschweig And X. Joulier (Eds.): ESCAPE-18 (European Symposium on Computer Aided Process Engineering)
The development of physical property models is an ongoing challenge in chemical engineering. It usually requires both theoretical insight as well as experiments to test and validate the models. Model-based experimental analysis (MEXA) provides a work process for such developments integrating systems tools and experiments. Optimal experimental design is here a key step. In physical property model development, the choice of the optimal test mixture itself is crucial but usually not systematically addressed. For a rational solution to this problem, recent methods for computer-aided molecular design (CAMD) are integrated into the MEXA work process. Thereby, a targeted and efficient approach for physical property model development is achieved. The approach is exemplified for the prediction of multicomponent diffusion in liquids.
optimal experimental design, computer-aided molecular design, model identification