A General Model-based Methodology for Chemical Substitution

Spardha Jhamb, Xiaodong Liang, Rafiqul Gani, Georgios M. Kontogeorgis

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review


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.
Original languageEnglish
Title of host publicationProceedings of the 28th European Symposium on Computer Aided Process Engineering – ESCAPE 28
EditorsAnton Friedl, Jiří J. Klemeš, Stefan Radl, Petar S. Varbanov, Thomas Wallek
Publication date2018
ISBN (Electronic)978-0-444-64235-6
Publication statusPublished - 2018
Event28th European Symposium on Computer Aided Process Engineering (Escape 28) - Graz, Austria
Duration: 10 Jun 201813 Jun 2018


Conference28th European Symposium on Computer Aided Process Engineering (Escape 28)
SeriesComputer Aided Chemical Engineering


  • Property models
  • Chemical substitution
  • General methodology


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