Predicting neopentane isosteric enthalpy of adsorption at zero coverage in MCM-41

Carmelo Herdes, Carlos Augusto Ferreiro-Rangel, Tina Düren

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


The isosteric enthalpy of adsorption for neopentane at relative pressures down to 3 × 10-8 in MCM-41 was predicted for the temperature range from -15 to 0 °C. At such low pressures and temperatures, experimental measurements become problematic for this system. We used an atomistic model for MCM-41 obtained by means of a kinetic Monte Carlo method mimicking the synthesis of the material. The model was parametrized to represent experimental nitrogen adsorption isotherms at 77 K using grand canonical Monte Carlo simulations. The simulated isosteric enthalpy of adsorption shows very good agreement with available experimental data, demonstrating that GCMC simulations can predict heats of adsorption for conditions that are challenging for experimental measurements. Additional insights into the adsorption mechanisms, derived from energetic analysis at the molecular level, are also presented.

Original languageEnglish
Pages (from-to)6738-6743
Number of pages6
Issue number11
Early online date5 May 2011
Publication statusPublished - 7 Jun 2011


  • enthalpy of adsorption
  • neopentane
  • kinetic Monte Carlo method


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