Tailoring Solvents for Energy-Efficient Production of Bio-Based Platform Chemicals
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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). Show more
Book titleTailor-Made Fuels from Production to Propulsion. 4th International Conference. Book of Abstracts
Pages / Article No.
PublisherFuel Design Center, Institute for Combustion Engines (VKA), RWTH Aachen University
Organisational unit09696 - Bardow, André / Bardow, André
NotesConference lecture on June 21, 2016.
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