Binary gas mixture adsorption-induced deformation of microporous carbons by Monte Carlo simulation

V. YELPO; D.C.S ACEVEDO; V. CORNETTE; R.H. LÓPEZ; J.C.A DE OLIVEIRA

JOURNAL OF COLLOID AND INTERFACE SCIENCE

ACADEMIC PRESS INC ELSEVIER SCIENCE

Año: 2018

0021-9797

Considering the thermodynamic grand potential for more than one adsorbate in an isothermal system,we generalize the model of adsorption-induced deformation of microporous carbons developed byKowalczyk et al. [1].We report a comprehensive study of the effects of adsorption-induced deformation of carbonaceousamorphous porous materials due to adsorption of carbon dioxide, methane and their mixtures. Theadsorption process is simulated by using the Grand Canonical Monte Carlo (GCMC) method and thecalculations are then used to analyze experimental isotherms for the pure gases and mixtures withdifferent molar fraction in the gas phase. The pore size distribution determined from an experimentalisotherm is used for predicting the adsorption-induced deformation of both pure gases and theirmixtures. The volumetric strain (e) predictions from the GCMC method are compared against relevantexperiments with good agreement found in the cases of pure gases.