Dpto. de Física, INFAP "Giorgio Zgrablich", Universidad Nacional de San Luis-CONICET, Ej. de los Andes 950, 5700 San Luis, Argentina.
Departamento de Engenharía Química, Universidade Federal do Ceará, Campus do PICI, Fortaleza, Brazil.
J Colloid Interface Sci. 2018 Jul 15;522:291-298. doi: 10.1016/j.jcis.2018.03.026. Epub 2018 Mar 22.
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 (ε) predictions from the GCMC method are compared against relevant experiments with good agreement found in the cases of pure gases.
考虑到等温系统中多于一种吸附质的热力学巨正则位形，我们对 Kowalczyk 等人[1]发展的微孔碳吸附诱导变形模型进行了推广。我们综合研究了由于二氧化碳、甲烷及其混合物的吸附导致的碳质无定形多孔材料的吸附诱导变形的影响。吸附过程通过巨正则蒙特卡罗（GCMC）方法进行模拟，然后使用计算结果来分析纯气体和不同气相摩尔分数混合物的实验等温线。从实验等温线上确定的孔径分布用于预测纯气体及其混合物的吸附诱导变形。GCMC 方法预测的体积应变（ε）与纯气体的相关实验吻合较好。
