Molecular tracking: A novel approach for multicomponent distillation column design

Nima Nazemzadeh, Isuru A. Udugama, Michael A. Taube, Jens Abildskov, Seyed Soheil Mansouri*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review


This paper proposes a new systematic methodology to design a distillation column with middle products (side-draw) for ideal ternary mixtures, where the middle boiling component is present at trace concentrations. The method uses a molecular tracking concept, which uses a probability function based on the thermodynamic properties of the system. The probability function expresses the possibility of upward/downward movement of a single molecule on a tray inside a column. The advantage of this method compared to other existing methods is in its capability to quickly and efficiently provide a feasible solution without relying on rigorous optimization or trial/error approaches. In addition, the inherently graphical nature of the methodology allows engineers to get an intuitive understanding of the movement of the often-complicated middle product. The methodology is demonstrated on an ideal ternary mixture of benzene and p-xylene with toluene as the trace middle boiler, where the results obtained through the molecular tracking were validated against a rigorous process simulation.

Original languageEnglish
Title of host publicationComputer Aided Chemical Engineering
EditorsAnton A. Kiss , Edwin Zondervan , Richard Lakerveld , Leyla Özkan
Number of pages6
Publication date2019
ISBN (Electronic)978-0-12-818634-3
Publication statusPublished - 2019
SeriesComputer Aided Chemical Engineering


  • Molecular tracking
  • Side-draw distillation
  • Multi-component distillation


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