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

Carmelo Herdes Moreno, Carlos Augusto Ferreiro-Rangel, Tina Düren

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

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
JournalLangmuir
Volume27
Issue number11
DOIs
Publication statusPublished - 7 Jun 2011

Fingerprint

neopentane
Multicarrier modulation
Enthalpy
enthalpy
Adsorption
adsorption
Adsorption isotherms
Monte Carlo methods
Nitrogen
Monte Carlo method
isotherms
Temperature
low pressure
simulation
Kinetics
MCM-41
nitrogen
heat
kinetics
synthesis

ASJC Scopus subject areas

  • Electrochemistry
  • Spectroscopy
  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Predicting neopentane isosteric enthalpy of adsorption at zero coverage in MCM-41. / Herdes Moreno, Carmelo; Ferreiro-Rangel, Carlos Augusto; Düren, Tina.

In: Langmuir, Vol. 27, No. 11, 07.06.2011, p. 6738-6743.

Research output: Contribution to journalArticle

Herdes Moreno, Carmelo ; Ferreiro-Rangel, Carlos Augusto ; Düren, Tina. / Predicting neopentane isosteric enthalpy of adsorption at zero coverage in MCM-41. In: Langmuir. 2011 ; Vol. 27, No. 11. pp. 6738-6743.
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