Computational chemical product design problems under property uncertainties

Jerome Frutiger, Stefano Cignitti, Jens Abildskov, John Woodley, Gürkan Sin

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

Abstract

Three different strategies of how to combine computational chemical product design with Monte Carlo based methods for uncertainty analysis of chemical properties are outlined. One method consists of a computer-aided molecular design (CAMD) solution and a post-processing property uncertainty propagation through the considered process. It is demonstrated for an industrial case study on identification of a suitable working fluid in a thermodynamic cycle for waste heat recovery. The results show that including property uncertainties gives an additional criterion for the fluid ranking in working fluid design. While the higher end of the uncertainty range of the process model output is similar for the best performing fluids, the lower end of the uncertainty range differs largely.
Original languageEnglish
Title of host publicationProceedings of the 27th European Symposium on Computer Aided Process Engineering (ESCAPE 27)
EditorsAntonio Espuña, Moisès Graells, Luis Puigjaner
Volume40
PublisherElsevier
Publication date2017
Edition1
Pages973-978
ISBN (Print)9780444639653
ISBN (Electronic)9780444639707
DOIs
Publication statusPublished - 2017
Event27th European Symposium on Computer Aided Process Engineering - Barcelona, Spain
Duration: 1 Oct 20175 Oct 2017
Conference number: 27
https://www.elsevier.com/books/27th-european-symposium-on-computer-aided-process-engineering/espuna/978-0-444-63965-3

Conference

Conference27th European Symposium on Computer Aided Process Engineering
Number27
CountrySpain
CityBarcelona
Period01/10/201705/10/2017
Internet address

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