Ab initio free energy calculations for gas adsorption and separation in nanoporous systems

ChE-605 - Highlights in Energy Research seminar series

Ecole polytechnique fédérale de Lausanne

Je, le 14.02.2019, 16:00 - 17:00

Metal-organic frameworks (MOFs) are promising materials for gas storage, e.g. storage of energy carriers such as H2, and gas separation processes, e.g. removal of CO2 from CH4. The rational design of new adsorbents with enhanced separation performance at optimized separation conditions requires reliable predictions of adsorption isotherms and co-adsorption selectivities with no other input than the atomic position. This we achieve with Grand Canonical Monte Carlo (GCMC) simulations on a lattice of adsorption sites. The Hamiltonian is defined by Gibbs free energies of adsorption on individual sites and lateral interaction energies (adsorbate-adsorbate) calculated, both obtained with quantum chemical ab initiocalculations.
Currently, co-adsorption isotherms are almost exclusively obtained from single component isotherms using the Ideal Adsorbed Solution Theory (IAST). Based on our ab initio calculation we analyse the underlying approximations and propose an improved model for systems with strong lateral interactions.

Source du texte: https://memento.epfl.ch/event/ab-initio-free-energy-calculations-for-gas-adsorpt/

Plus d'informations


  • Institute of Chemistry, Humboldt University, Berlin, Germany
    Joachim Sauer



Sciences exactes et naturelles
  • Chimie

Type d'événement: Conférence

Public cible: Professionnel

Lieu de l'événement

EPFL Valais Wallis - Salle de Conférence : Zeuzier

EPFL Valais Wallis
Rue de l'Industrie 17
Case postale 440
1951 Sion
Téléphone +41 (0) 21 695 82 00

Situation géographique: Plaine


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