For an extraction process to be economically feasible, selecting a suitable solvent is imperative. This work extends the computer-aided molecular and process design (CAMPD) framework COSMO-CAMPD for solvent design in an extractiondistillation process by replacing a pinch-based process model with a hybrid, rate-based extraction-distillation process model. The resulting CAMPD framework is able to evaluate solvent candidates by investment costs in addition to operating costs in a fully predictive manner. In a case study for purifying acetone, we show that our framework's guided exploration of a vast design space yields solvents with superior performance compared to a benchmark solvent from the literature.
Copper guanidine‐quinoline complexes are an important class of bioinorganic complexes that find utilization in electron and atom transfer processes. By substitution of functional groups on the quinoline moiety the electron transfer abilities of these complexes can be tuned. In order to explore the full substitution space by simulations, the accurate theoretical description of the effect of functional groups is essential. In this study, we compare three different methods for the theoretical description of the structures. We use the semi‐empirical tight‐binding method GFN2‐xTB, the density functional TPSSh and the double‐hybrid functional B2PLYP. We evaluate the methods on five different complex pairs (Cu(I) and Cu(II) complexes), and compare how well calculated energies can predict the redox potentials. We find even though B2PLYP and TPSSh yield better accordance with the experimental structures. GFN2‐xTB performs surprisingly well in the geometry optimization at a fraction of the computational cost. TPSSh offers a good compromise between computational cost and accuracy of the redox potential for real‐life complexes.
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