We present COSMO-CAMPD, a framework for integrated design of molecules and processes based on COSMO-RS.

Diffusion is slow. Thus, diffusion experiments are intrinsically time-consuming and laborious. Additionally, the experimental effort is multiplied for multicomponent systems as the determination of multicomponent diffusion coefficients typically requires several experiments. To reduce the experimental effort, we present the first microfluidic diffusion measurement method for multicomponent liquid systems. The measurement setup combines a microfluidic chip with Raman microspectroscopy. Excellent agreement between experimental results and literature data is achieved for the binary system cyclohexane + toluene and the ternary system 1-propanol + 1-chlorobutane + heptane. The Fick diffusion coefficients are obtained from fitting a multicomponent convection-diffusion model to the mole fractions measured in experiments. Ternary diffusion coefficients can be obtained from a single experiment; high accuracy is already obtained from two experiments. Advantages of the presented measurement method are thus short measurement times, reduced sample consumption, and less experiments for the determination of a multicomponent diffusion coefficient.

Experimental liquid–liquid equilibrium (LLE) data are indispensable for many applications ranging from extraction column design to water partitioning of organics in the environment. However, conventional LLE experiments are time-consuming and need large sample volumes. Therefore, a measurement setup is presented for the time and material efficient determination of LLE data. The measurement setup combines the advantages of microfluidics and Raman microspectroscopy: The small dimensions of the used H-cell microchannel lead to rapid equilibration and small sample consumption; Raman microspectroscopy allows for rapid in situ quantification of all components. The measurement setup has successfully been validated by measuring the LLE of the ternary system cyclohexane–methanol–toluene. Excellent agreement with the literature data has been achieved. Thus, the developed setup allows for the efficient determination of liquid–liquid equilibria in multicomponent mixtures.

Diffusion data in multicomponent liquids are scarce, because these diffusion measurements are time-consuming and laborious. Most diffusion data are therefore available for binary mixtures. While there are at least some data on ternary diffusion, the data on quaternary diffusion are very limited. Therefore, experimental data on multicomponent diffusion are the bottleneck for modeling and understanding mass transport in chemical, biological, and physiological multicomponent systems. In this work, we present the first measurement of quaternary diffusion coefficients using Raman microspectroscopy in a H-cell microchannel. This measurement method provides access to quaternary diffusion coefficients even from a single experiment. Three experiments are sufficient for good precision and low uncertainty. The presented measurement method reduces the experiment time, the sample volume, and the number of experiments. Diffusion coefficients are reported for the quaternary system cyclohexane + toluene + acetone + methanol and its ternary subsystem cyclohexane + toluene + methanol at 298.15 K. For both systems, significant cross-diffusion coefficients were observed even at low concentrations. Despite the molecular interactions, adding acetone as further component to the system reduced the cross-diffusion coefficients by almost 1 order of magnitude showing the complex behavior of multicomponent diffusion.