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PreprintCC BYChemRxiv

Modelling the Temperature Dependence of Activity Coefficients for Mixture Adsorption in Microporous Materials

  • Rajamani Krishna
  • Jasper M. van Baten
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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.

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Cite

BibTeXRIS
BibTeX
@misc{krishna2026modelling,
  title = {{Modelling the Temperature Dependence of Activity Coefficients for Mixture Adsorption in Microporous Materials}},
  author = {Rajamani Krishna and Jasper M. van Baten},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15010374/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010374/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Modelling the Temperature Dependence of Activity Coefficients for Mixture Adsorption in Microporous Materials
AU  - Rajamani Krishna
AU  - Jasper M. van Baten
PY  - 2026
DA  - 2026/10/13
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15010374/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010374/v1
AB  - 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.
ER  -