RUPTURA

We present the Ruptura code as a free and open-source software package for (i) the simulation of breakthrough curves, (ii) mixture prediction using methods like the Ideal Adsorption Solution Theory (IAST) and segregated-IAST, and (iii) fitting of isotherm models on computed or measured adsorption isotherm data.

IAST is implemented near machine precision but we also provides several explicit mixture prediction methods that are orders of magnitude faster than IAST (although only applicable to simple isotherms models). The code supports a wide variety of isotherm models like Langmuir, BET, Henry, Freundlich, Sips, Langmuir-Freundlich, Redlich-Peterson, Toth, Unilan, O’Brian & Myers and Asymptotic Temkin. The isotherm model parameters can be easily obtained by the fitting module. Breakthrough plots and movies of the column properties are automatically generated.

Authors: 

  • Shrinjay Sharma
  • Salvador R.G. Balestra
  • Richard Baur
  • Umang Agarwal
  • Eric Zuidema
  • Marcello Rigutto
  • Sofia Calero
  • Thijs J. H. Vlugt
  • David Dubbeldam

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