MEXA goes CAMD – Computer-Aided molecular design for physical property model building

Abstract:
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.

Keywords:
optimal experimental design, computer-aided molecular design, model identification

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