Research: Thermodynamics & separations

Adequate predications of thermodynamic non-idealities of complex mixtures are crucial for the design of efficient separation processes. Moreover, also for kinetic modelling of reactions occurring in thermodynamic non-ideal systems, aiming at reaction condition optimization or catalyst and/or reactor design, these phenomena have to be precisely described. Most thermodynamic models were originally developed for petroleum derived molecules and mixtures. As a result, the thermodynamic properties of biomass derived molecules that contain multiple functional groups and/or heteroatoms are, typically, not well described by these methods.

INCAT acquires extensive experimental data sets on phase equilibria involving biomass derived molecules, i.e., vapour-liquid (VLE), liquid-liquid (LLE), solid-liquid (SLE) equilibria. Based upon these data, the thermodynamic non-ideality of mixtures containing such molecules is quantified in thermodynamic models. The main focus lies on group-contribution methods and special attention is paid to effects of neighboring functional groups. Finally, the novel thermodynamic models are implemented in the commercial software package Aspen Plus, separation trains are simulated and their performance is compared in terms of meeting market demands for product specifications, energy demand, sustainable solvent usage, etc.