Molecular simulation of gas separation by equilibrium-based adsorption processes

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3 Citations (Scopus)


A new molecular simulation method is proposed to solve the governing equations of a multicompo-nent, isothermal batch adsorber under equilibrium-controlled conditions. The technique is formulated in the Gibbs ensemble, but is more appropriately viewed as a hybrid of a molecular simulation and continuum modelling. Our approach employs a basic idea behind the Gibbs-Duhem Integration and pseudo-ensemble Monte Carlo methods: a macroscopic model is established based on the differential material balances to the adsorption unit and a series of molecular simulations is conducted that integrate along the path described by the model. If an analytical equation of state for the fluid phase is known, the simulation procedure acquires many characteristics of a Monte Carlo simulation conducted in the grand canonical ensemble. The usefulness of the technique is demonstrated through application to a gas separation problem encompassing the major steps of practical value to batch adsorption processes.

Original languageEnglish
Pages (from-to)319-324
Number of pages6
Issue number1 SUPPL.
Publication statusPublished - 1 Jul 2005


  • Adsorption processes
  • GCMC
  • GEMC
  • Hybrid modelling
  • Molecular simulation


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