Methodik zum integrierten Entwurf von Fluiden und Prozessen mit PC-SAFT

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Fluid mixtures are a key to many processes in energy and chemical engineering, e.g., solvents for CO2 absorption or working fluids for heat pumps and Organic Rankine Cycles. Herein, the overall optimal process performance is determined by the match of mixture and process. In the first funding period of this project, we developed a method for the integrated thermo-economic design of process and pure component, the so-called 1-stage Continuous-Molecular Targeting-Computer-aided Molecular Design (1-stage CoMT-CAMD) approach. Based on this work, the aim of the proposed funding period is a method for the integrated design of processes and mixtures. The underlying basis of 1-stage CoMT-CAMD is property prediction by a consistent thermodynamic model. We here use the PC-SAFT equation of state. In the first funding period, PC-SAFT-based models have been established to predict viscosities and thermal conductivities of pure components as well as viscosities of mixtures. In the proposed funding period, the PC-SAFT equation of state will be extended to the prediction of thermal conductivities of mixtures and self-diffusion coefficients. Since transport properties of mixtures are relevant not only within the scope of this project, the extension of PC-SAFT can be seen as a project goal in its own right. The extension of the 1-stage CoMT-CAMD approach to the integrated design of mixture and process will be first investigated for thermodynamic designs. In a second step, the models for the prediction of mixtures transport properties and the equipment design will be incorporated. Thereby, an integrated thermo-economic design of process and mixture will be enabled. The integrated design will be developed for the example of an Organic Rankine Cycle.