Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. pyIAST: Ideal adsorbed solution theory (IAST) Python package
 
research article

pyIAST: Ideal adsorbed solution theory (IAST) Python package

Simon, Cory M.
•
Smit, Berend  
•
Haranczyk, Maciej
2016
Computer Physics Communications

Ideal adsorbed solution theory (LAST) is a widely-used thermodynamic framework to readily predict mixed-gas adsorption isotherms from a set of pure-component adsorption isotherms. We present an open-source, user-friendly Python package, pyIAST, to perform IAST calculations for an arbitrary number of components. pyIAST supports several common analytical models to characterize the pure-component isotherms from experimental or simulated data. Alternatively, pyIAST can use numerical quadrature to compute the spreading pressure for IAST calculations by interpolating the pure-component isotherm data. pylAST can also perform reverse IAST calculations, where one seeks the required gas phase composition to yield a desired adsorbed phase composition. Source code: https://github.com/CorySimon/pyIAST Documentation: http://pyiast.readthedocs.org/en/latest/ Program summary Program title: pyIAST Catalogue identifier: AEZA_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEZA_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: MIT No. of lines in distributed program, including test data, etc.: 38478 No. of bytes in distributed program, including test data, etc.: 1918879 Distribution format: tar.gz Programming language: Python. Operating system: Linux, Mac, Windows. Classification: 23. External routines: Pandas, Numpy, Scipy Nature of problem: Using ideal adsorbed solution theory (IAST) to predict mixed gas adsorption isotherms from pure-component adsorption isotherm data. Solution method: Characterize the pure-component adsorption isotherm from experimental or simulated data by fitting a model or using linear interpolation; solve the nonlinear system of equations of IAST. Running time: Less than a second. (C) 2016 Elsevier B.V. All rights reserved.

  • Details
  • Metrics
Type
research article
DOI
10.1016/j.cpc.2015.11.016
Web of Science ID

WOS:000369451900032

Author(s)
Simon, Cory M.
Smit, Berend  
Haranczyk, Maciej
Date Issued

2016

Publisher

Elsevier

Published in
Computer Physics Communications
Volume

200

Start page

364

End page

380

Subjects

Ideal adsorbed solution theory

•

IAST

•

Mixed-gas adsorption

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSMO  
Available on Infoscience
April 1, 2016
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/125308
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés