A Systematic Methodology for Property Model-Based Chemical Substitution from Chemical-based Products

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Abstract

In this paper, a general model-based methodology for chemical substitution, which takes into account different problem definitions depending on the objective for substitution, is presented. The associated property models and modeling tools are also described. The application of the methodology is shown through an example on substitution of a chemical from a chemical-based product. It is about finding a substitute for a non-biodegradable surfactant used in products from the cosmetics and personal care sector. Amino acid based surfactants are found to be particularly viable substitute candidates. However, this example requires the development of a set of new group contribution-based models for a number of useful properties of amino acids, which arealso presented. Besides this, several other known substitution problems are solved using the developed methodology.
Original languageEnglish
Title of host publicationProceedings of the 13th International Symposium on Process Systems Engineering – PSE 2018
PublisherElsevier
Publication date2018
Pages349-354
ISBN (Electronic)978-0-444-64241-7
DOIs
Publication statusPublished - 2018
Event13th International Symposium on Process Systems Engineering (PSE 2018) - San DIego, United States
Duration: 1 Jul 20185 Jul 2018

Conference

Conference13th International Symposium on Process Systems Engineering (PSE 2018)
CountryUnited States
CitySan DIego
Period01/07/201805/07/2018
SeriesComputer Aided Chemical Engineering
ISSN1570-7946

Keywords

  • Chemical Substitution
  • Model-based Methodology
  • Property Models

Cite this

Jhamb, S., Liang, X., Gani, R., & Kontogeorgis, G. M. (2018). A Systematic Methodology for Property Model-Based Chemical Substitution from Chemical-based Products. In Proceedings of the 13th International Symposium on Process Systems Engineering – PSE 2018 (pp. 349-354). Elsevier. Computer Aided Chemical Engineering https://doi.org/10.1016/B978-0-444-64241-7.50053-7
Jhamb, Spardha ; Liang, Xiaodong ; Gani, Rafiqul ; Kontogeorgis, Georgios M. / A Systematic Methodology for Property Model-Based Chemical Substitution from Chemical-based Products. Proceedings of the 13th International Symposium on Process Systems Engineering – PSE 2018. Elsevier, 2018. pp. 349-354 (Computer Aided Chemical Engineering).
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title = "A Systematic Methodology for Property Model-Based Chemical Substitution from Chemical-based Products",
abstract = "In this paper, a general model-based methodology for chemical substitution, which takes into account different problem definitions depending on the objective for substitution, is presented. The associated property models and modeling tools are also described. The application of the methodology is shown through an example on substitution of a chemical from a chemical-based product. It is about finding a substitute for a non-biodegradable surfactant used in products from the cosmetics and personal care sector. Amino acid based surfactants are found to be particularly viable substitute candidates. However, this example requires the development of a set of new group contribution-based models for a number of useful properties of amino acids, which arealso presented. Besides this, several other known substitution problems are solved using the developed methodology.",
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author = "Spardha Jhamb and Xiaodong Liang and Rafiqul Gani and Kontogeorgis, {Georgios M.}",
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Jhamb, S, Liang, X, Gani, R & Kontogeorgis, GM 2018, A Systematic Methodology for Property Model-Based Chemical Substitution from Chemical-based Products. in Proceedings of the 13th International Symposium on Process Systems Engineering – PSE 2018. Elsevier, Computer Aided Chemical Engineering, pp. 349-354, 13th International Symposium on Process Systems Engineering (PSE 2018), San DIego, United States, 01/07/2018. https://doi.org/10.1016/B978-0-444-64241-7.50053-7

A Systematic Methodology for Property Model-Based Chemical Substitution from Chemical-based Products. / Jhamb, Spardha; Liang, Xiaodong; Gani, Rafiqul; Kontogeorgis, Georgios M.

Proceedings of the 13th International Symposium on Process Systems Engineering – PSE 2018. Elsevier, 2018. p. 349-354 (Computer Aided Chemical Engineering).

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

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AB - In this paper, a general model-based methodology for chemical substitution, which takes into account different problem definitions depending on the objective for substitution, is presented. The associated property models and modeling tools are also described. The application of the methodology is shown through an example on substitution of a chemical from a chemical-based product. It is about finding a substitute for a non-biodegradable surfactant used in products from the cosmetics and personal care sector. Amino acid based surfactants are found to be particularly viable substitute candidates. However, this example requires the development of a set of new group contribution-based models for a number of useful properties of amino acids, which arealso presented. Besides this, several other known substitution problems are solved using the developed methodology.

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Jhamb S, Liang X, Gani R, Kontogeorgis GM. A Systematic Methodology for Property Model-Based Chemical Substitution from Chemical-based Products. In Proceedings of the 13th International Symposium on Process Systems Engineering – PSE 2018. Elsevier. 2018. p. 349-354. (Computer Aided Chemical Engineering). https://doi.org/10.1016/B978-0-444-64241-7.50053-7