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

被引：11

作者：

Cornette, Valeria ^{[1
]}

Alexandre de Oliveira, J. C. ^{[2
]}

Yelpo, Victor ^{[1
]}

Azevedo, Diana ^{[2
]}

Lopez, Rani H. ^{[1
]}

机构：

[1] Univ Nacl San Luis, CONICET, INFAP Giorgio Zgrablich, Dept Fis, Ej Andes 950, RA-5700 San Luis, Argentina

[2] Univ Fed Ceara, Dept Engn Quim, Campus PICI, Fortaleza, Ceara, Brazil

来源：

JOURNAL OF COLLOID AND INTERFACE SCIENCE | 2018年 / 522卷

关键词：

Adsorption-induced deformation; Molecular simulations; Porous material; ACTIVATED CARBONS; HIGH-PRESSURE; DIOXIDE ADSORPTION; SIZE DISTRIBUTION; SLIT PORES; METHANE; CO2; SEPARATION; NITROGEN; SORPTION;

D O I：

10.1016/j.jcis.2018.03.026

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 by Kowalczyk et al. [1]. We report a comprehensive study of the effects of adsorption-induced deformation of carbonaceous amorphous porous materials due to adsorption of carbon dioxide, methane and their mixtures. The adsorption process is simulated by using the Grand Canonical Monte Carlo (GCMC) method and the calculations are then used to analyze experimental isotherms for the pure gases and mixtures with different molar fraction in the gas phase. The pore size distribution determined from an experimental isotherm is used for predicting the adsorption-induced deformation of both pure gases and their mixtures. The volumetric strain (epsilon) predictions from the GCMC method are compared against relevant experiments with good agreement found in the cases of pure gases. (C) 2018 Elsevier Inc. All rights reserved.

引用

页码：291 / 298

页数：8

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