Thermomorphic solvent selection for homogeneous catalyst recovery based on COSMO-RS

Thermomorphic Multiphase Systems: Switchable Solvent Mixtures for the Recovery of Homogeneous Catalysts in Batch and Flow Processes

“…[76,95] For example, perturbed-chain statistical associating fluid theory( PC-SAFT) was used to make predictions on the solvents and to determine phase equilibria in TMSs.S undmacher and co-workers, on one hand, developed concepts for an optimal reaction and process design and, on the other hand, used COSMO-RS fors olvent selection based on DFT calculations. [10,12,15,23,28,96] Engella nd coworkers supported the project with as uperior process modeling and optimization. [14,97] This collaboration helped to further fine-tune the design andoperation parameters for the continuously operated miniplant process presentedi nF igure 19.…”

“…A closer look into the mechanism for these thermoregulated properties is explained in Section2 of this review.D ifferent terms and definitions for TMSs can be found in the literature. Amongo thers, thesem ixtures have been referred to as thermomorphic solvent systems, [7,8,[9][10][11][12][13][14][15] thermomorphic multicomponent solvent systems, [16][17][18][19][20][21][22][23][24][25] thermomorphic solvent mix-Jonas Biangas tudiedc hemistry at TU Dortmund from 2011t o2 017. His bachelor thesis was on the hydroformylation of 10-undecenoate in thermomorphic multiphase systems.…”

Systematic Selection of Green Solvents and Process Optimization for the Hydroformylation of Long-Chain Olefines

“…The second screening step looks at environmental, health, and safety (EHS) properties. This is important, because [49] identified the developmentally toxic dimethylformamide (DMF) as the best performing catalyst solvent using a systematic solvent screening approach. The current work expands upon the former screening approach by including six EHS criteria in order to identify an environmentally more benign solvent to replace DMF.…”

“…The relative solubility is a measure for the solvent's ability to extract the catalyst, and potential solvents were rejected if their relative solubility is below a certain threshold. Finally, the quality of the miscibility gap is investigated at separation conditions (T = 25 • C) using n-decane as the non-polar solvent, as done in [49]. The ternary liquid-liquid equilibrium (LLE) for the system composed of the two solvents and the product n-undecanal were then predicted.…”

“…A list of all species involved in the reaction can be found in Table 1. However, the original reaction kinetics were used because the deviations due to the different chain lengths are small and the influence of the polar solvent on the reaction is negligible [49].…”