A General Model-based Methodology for Chemical Substitution

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedings – Annual report year: 2018Researchpeer-review

Standard

A General Model-based Methodology for Chemical Substitution. / Jhamb, Spardha; Liang, Xiaodong; Gani, Rafiqul; Kontogeorgis, Georgios M.

Proceedings of the 28th European Symposium on Computer Aided Process Engineering – ESCAPE 28. ed. / Anton Friedl; Jiří J. Klemeš; Stefan Radl; Petar S. Varbanov; Thomas Wallek. Vol. 43 Elsevier, 2018. p. 887-892 (Computer Aided Chemical Engineering).

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedings – Annual report year: 2018Researchpeer-review

Harvard

Jhamb, S, Liang, X, Gani, R & Kontogeorgis, GM 2018, A General Model-based Methodology for Chemical Substitution. in A Friedl, J J. Klemeš, S Radl, P S. Varbanov & T Wallek (eds), Proceedings of the 28th European Symposium on Computer Aided Process Engineering – ESCAPE 28. vol. 43, Elsevier, Computer Aided Chemical Engineering, pp. 887-892, 28th European Symposium on Computer Aided Process Engineering (Escape 28), Graz, Austria, 10/06/2018. https://doi.org/10.1016/B978-0-444-64235-6.50155-8

APA

Jhamb, S., Liang, X., Gani, R., & Kontogeorgis, G. M. (2018). A General Model-based Methodology for Chemical Substitution. In A. Friedl, J. J. Klemeš, S. Radl, P. S. Varbanov, & T. Wallek (Eds.), Proceedings of the 28th European Symposium on Computer Aided Process Engineering – ESCAPE 28 (Vol. 43, pp. 887-892). Elsevier. Computer Aided Chemical Engineering https://doi.org/10.1016/B978-0-444-64235-6.50155-8

CBE

Jhamb S, Liang X, Gani R, Kontogeorgis GM. 2018. A General Model-based Methodology for Chemical Substitution. Friedl A, J. Klemeš J, Radl S, S. Varbanov P, Wallek T, editors. In Proceedings of the 28th European Symposium on Computer Aided Process Engineering – ESCAPE 28. Elsevier. pp. 887-892. (Computer Aided Chemical Engineering). https://doi.org/10.1016/B978-0-444-64235-6.50155-8

MLA

Jhamb, Spardha et al. "A General Model-based Methodology for Chemical Substitution"., Friedl, Anton , J. Klemeš, Jiří Radl, Stefan S. Varbanov, Petar Wallek, Thomas (editors). Proceedings of the 28th European Symposium on Computer Aided Process Engineering – ESCAPE 28. Elsevier. (Computer Aided Chemical Engineering). 2018, 887-892. https://doi.org/10.1016/B978-0-444-64235-6.50155-8

Vancouver

Jhamb S, Liang X, Gani R, Kontogeorgis GM. A General Model-based Methodology for Chemical Substitution. In Friedl A, J. Klemeš J, Radl S, S. Varbanov P, Wallek T, editors, Proceedings of the 28th European Symposium on Computer Aided Process Engineering – ESCAPE 28. Vol. 43. Elsevier. 2018. p. 887-892. (Computer Aided Chemical Engineering). https://doi.org/10.1016/B978-0-444-64235-6.50155-8

Author

Jhamb, Spardha ; Liang, Xiaodong ; Gani, Rafiqul ; Kontogeorgis, Georgios M. / A General Model-based Methodology for Chemical Substitution. Proceedings of the 28th European Symposium on Computer Aided Process Engineering – ESCAPE 28. editor / Anton Friedl ; Jiří J. Klemeš ; Stefan Radl ; Petar S. Varbanov ; Thomas Wallek. Vol. 43 Elsevier, 2018. pp. 887-892 (Computer Aided Chemical Engineering).

Bibtex

@inproceedings{c7c6db03d0324d218cf77d82e4964e96,
title = "A General Model-based Methodology for Chemical Substitution",
abstract = "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.",
keywords = "Property models, Chemical substitution, General methodology",
author = "Spardha Jhamb and Xiaodong Liang and Rafiqul Gani and Kontogeorgis, {Georgios M.}",
year = "2018",
doi = "10.1016/B978-0-444-64235-6.50155-8",
language = "English",
volume = "43",
pages = "887--892",
editor = "Friedl, {Anton } and {J. Klemeš}, {Jiř{\'i} } and Radl, {Stefan } and {S. Varbanov}, {Petar } and Wallek, {Thomas }",
booktitle = "Proceedings of the 28th European Symposium on Computer Aided Process Engineering – ESCAPE 28",
publisher = "Elsevier",
address = "United Kingdom",

}

RIS

TY - GEN

T1 - A General Model-based Methodology for Chemical Substitution

AU - Jhamb, Spardha

AU - Liang, Xiaodong

AU - Gani, Rafiqul

AU - Kontogeorgis, Georgios M.

PY - 2018

Y1 - 2018

N2 - 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.

AB - 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.

KW - Property models

KW - Chemical substitution

KW - General methodology

U2 - 10.1016/B978-0-444-64235-6.50155-8

DO - 10.1016/B978-0-444-64235-6.50155-8

M3 - Article in proceedings

VL - 43

SP - 887

EP - 892

BT - Proceedings of the 28th European Symposium on Computer Aided Process Engineering – ESCAPE 28

A2 - Friedl, Anton

A2 - J. Klemeš, Jiří

A2 - Radl, Stefan

A2 - S. Varbanov, Petar

A2 - Wallek, Thomas

PB - Elsevier

ER -