Molecular design enhanced synthesis of hemicellulose valorization process

The HemiPromo project focuses on the conceptual process design study of an industrially relevant hemicellulose valorization process. In the process concept, organic solvent is utilized in the oxidation of hemicellulose-based furfural, targeting C4 lactones and diacids in a highly coupled manner.

As the performance of a solvent depends on the target process, and thus the performance of the solvent candidate depends ultimately on the whole process performance that uses the solvent, solvent selection presents a difficult process design problem. Through the use of computer-aided molecular design (CAMD) tools, such as quantum chemistry-based computational chemistry methodologies, it is possible to predict primary thermodynamic pure component and mixture properties. This information, in turn, can be used as a basis in chemical engineering unit operation models, allowing the evaluation and ranking of potential solvent candidates based on their process level performance. The methodological development of the CAMD and conceptual process design interface, taking into account the holistic understanding of key process performance criteria, is the higher-level goal within the project.

Despite advances in predictive tools considering reacting systems, experimental studies remain as the cornerstone of practical chemical reaction engineering. Thus, special emphasis is given to the optimization of the reaction stage of the case study during the project, including experimental screening of the most promising catalysts for the reaction and rigorous reaction kinetic modelling.