Tailoring Solvents for Energy-Efficient Production of Bio-Based Platform Chemicals

Abstract

A novel approach is presented for computer-aided molecular design combining quantum chemistry-based property prediction using COSMO-RS and process-level evaluation using advanced shortcut process models. Thereby, solvents are designed based on a process-level evaluation and without the need for experimental data in property prediction. The approach is successfully applied to the identification of novel solvents for the production of bio-based platform chemicals Ȗ-valerolactone (GVL) and 5-hydroxymethylfurfural (HMF).