Computer-aided modelling template: Concept and application

Marina Fedorova, Gürkan Sin, Rafiqul Gani

Research output: Contribution to journalJournal articleResearchpeer-review


Modelling is an important enabling technology in modern chemical engineering applications. A template-based approach is presented in this work to facilitate the construction and documentation of the models and enable their maintenance for reuse in a wider application range. Based on a model decomposition technique which identifies generic steps and workflow involved, the computer-aided template concept has been developed. This concept is implemented as a software tool, which provides a user-friendly interface for following the workflow steps and guidance through the steps providing additional information and comments on model construction, storage and future use/reuse. The application of the tool is highlighted with a multi-scale modelling case study involving a catalytic membrane fixed bed reactor and a two-phase system for oxidation of unsaturated acid with hydrogen peroxide. Both case studies reflect different aspects of template creation and use with respect to model development.
Original languageEnglish
JournalComputers and Chemical Engineering
Pages (from-to)232-247
Publication statusPublished - 2015
Event24th European Symposium on Computer Aided Process Engineering - Budapest, Hungary
Duration: 15 Jun 201418 Jun 2014


Conference24th European Symposium on Computer Aided Process Engineering


  • Catalytic fixed bed reactor
  • Computer-aided modelling framework
  • Modelling template
  • Oxidation of unsaturated fatty acids
  • Chemical reactors
  • Fatty acids
  • Unsaturated fatty acids
  • Catalytic fixed bed reactors
  • Computer-aided modelling
  • Enabling technologies
  • Engineering applications
  • Model decomposition
  • Multi-scale modelling
  • Template-based approaches
  • User friendly interface
  • Catalytic oxidation


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