Book chapter · Conference paper
A General Model-based Methodology for Chemical Substitution
Department of Chemical and Biochemical Engineering, Technical University of Denmark1
KT Consortium, Department of Chemical and Biochemical Engineering, Technical University of Denmark2
CERE – Center for Energy Ressources Engineering, Department of Chemical and Biochemical Engineering, Technical University of Denmark3
The paper presents a general methodology for model-based chemical substitution, which considers different problem definitions depending on the objective for substitution. The developed methodology makes use of validated property models and modeling tools, thus avoiding the resource intensive and time-consuming experimental procedures during the initial stages.
First, data and the property models are used to identify the chemicals present in a product that do not satisfy the regulatory property (EH&S: environmental, health and safety) bounds. Next, candidate molecules are generated and evaluated in order to identify those that can serve as safe substitutes and which are compatible with the original product or process function.
Practical examples on substitution of chemicals used in processes and products in various sectors like automobiles, coatings and solvents, and polymers have been solved (Jhamb et al., 2017). In this paper we illustrate the methodology with an example concerning the substitution of a solvent, which is toxic to the aquatic environment (Eurochlor.org, 2015) but commonly used for dissolution of ultrahigh molecular weight - polyethylene (UHMW-PE), in its gel spinning process.
Language: | English |
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Publisher: | Elsevier |
Year: | 2018 |
Pages: | 887-892 |
Proceedings: | 28th European Symposium on Computer Aided Process Engineering (Escape 28) |
Series: | Computer Aided Chemical Engineering |
ISBN: | 0444642358 , 0444642366 , 9780444642356 and 9780444642363 |
ISSN: | 15707946 |
Types: | Book chapter and Conference paper |
DOI: | 10.1016/B978-0-444-64235-6.50155-8 |
ORCIDs: | Jhamb, Spardha , Liang, Xiaodong and Kontogeorgis, Georgios M. |