Molecular design of working fluid mixtures for organic rankine cycles

Athanasios I. Papadopoulos, Mirko Stijepovic, Patrick Linke, Panos Seferlis, Spyros Voutetakis

Research output: Chapter in Book/Report/Conference proceedingChapter

12 Citations (Scopus)


This work presents a Computer-Aided Molecular Design (CAMD) method for the synthesis and selection of binary working fluid mixtures used in Organic Rankine Cycles (ORC). The method consists of two stages, initially seeking optimum mixture performance targets by designing molecules acting as the first component of the binaries. The identified targets are subsequently approached by designing the required matching molecules and selecting the optimum mixture concentration. A multi-objective formulation of the CAMD-optimization problem enables the identification of numerous mixture candidates. A non-linear sensitivity analysis method is employed to address model-related uncertainties in the mixture selection procedure. The proposed approach remains generic and independent of the considered mixture design application.

Original languageEnglish
Title of host publicationComputer Aided Chemical Engineering
PublisherElsevier B.V.
Number of pages6
Publication statusPublished - 2013

Publication series

NameComputer Aided Chemical Engineering
ISSN (Print)1570-7946


  • CAMD
  • Mixture design
  • Multi-objective optimization
  • ORC
  • Sensitivity analysis

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Computer Science Applications

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  • Cite this

    Papadopoulos, A. I., Stijepovic, M., Linke, P., Seferlis, P., & Voutetakis, S. (2013). Molecular design of working fluid mixtures for organic rankine cycles. In Computer Aided Chemical Engineering (pp. 289-294). (Computer Aided Chemical Engineering; Vol. 32). Elsevier B.V..