Design methods for QM-based property models

 

In order to adequately substitute oil with biomass derivatives several steps of chemical refinement are necessary. The dissolution of biomass as the first process step is a significant challenge and puts high demands on the applied solvents. Ionic liquids are a relatively new group of solvents which exhibit promising characteristics, although their high manufacturing prices limit their applicability and economic efficiency.


Using Cellulose, the main constituent of biomass, as an example we apply theoretical models to optimize and identify potential structures for suitable Ionic liquids based on quantum-mechanical simulations. The promising systems are classified and transmitted to our cooperation partners for synthesis and evaluation. Based on the results of the evaluation the applied quantum-mechanical models are continuously optimized.

Literature:
Jens Kahlen, Kai Masuch und Kai Leonhard
Modelling cellulose solubilities in ionic liquids using COSMO-RS
Green Chemistry, 12:2172-2181, 2010.