Modelling the Temperature Dependence of Activity Coefficients for Mixture Adsorption in Microporous Materials
Year: 2026
Type: preprint
Abstract: Published experimental and Configurational-Bias Monte Carlo (CBMC) data on mixture adsorption in metal-organic frameworks (MOFs) and zeolites show that the thermodynamic non-ideality influences tend to become of decreasing significance with increasing temperature. The non-random two-liquid (NRTL) model, appropriately modified for application to mixture adsorption in microporous materials, with Tdependent τij parameters is of good accuracy to model the published data for three different guest/host combinations. For CO2/CH4 mixture adsorption in IRMOF-1, the NRTL model correctly anticipates that adsorption at 300 K behaves ideally, whereas strong non-idealities prevail at 200 K.
Source: ChemRxiv
Authors: Rajamani Krishna, Jasper M. van Baten
Institution: University of Amsterdam
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7221625363