Construction of a noise Algorithm–Based three-dimensional porous adsorption model of coal and study of coal-oxygen physisorption kinetics

IF 4.8 3区材料科学 Q1 CHEMISTRY, APPLIED

Microporous and Mesoporous Materials Pub Date : 2025-03-06 DOI:10.1016/j.micromeso.2025.113580

Zhifan Song , Zhiyu Dong , Zhifan Lu , Kaiwen Ren , Peng Xie , Junfeng Wang

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Abstract

In view of the difficulty of accurately characterizing the dynamic process of coal-oxygen physisorption using existing models, this study constructed three-dimensional (3D) porous adsorption models of coal based on a noise algorithm, and the kinetics of coal oxygen physisorption was investigated based on this model. The degree of metamorphism and pore characteristics of the coal samples were determined via industrial analysis and pore structure characterization, and high-pressure isothermal adsorption experiments were carried out to determine the isothermal adsorption lines of coal oxygen at different temperatures. The experimental data were fitted to construct a mathematical model under the joint influence of temperature and pressure, and a 3D porous adsorption model for coal was constructed based on the experimental results to explore the adsorption kinetic process. Revealing that the amount of oxygen adsorbed was negatively correlated with temperature, and coal samples with less deterioration possessed larger specific surface areas and pore volumes, resulting in a stronger oxygen adsorption ability. The coal-oxygen isothermal adsorption data fitted well with the Langmuir adsorption model, and the fitted oxygen adsorption values were similar to the experimental data. Numerical simulations using the constructed models indicated that the adsorption process of oxygen on the coal particle surface could be divided into three stages: (1) the seepage stage, in which oxygen is adsorbed by the outer surface of the coal body and its surface pores; (2) the surface diffusion stage, in which oxygen diffuses to the inner region of the coal particles through their pores; and (3) the deep adsorption stage, in which oxygen is adsorbed in the deep pores of the coal particles, enabling complete adsorption. Coal-oxygen adsorption reached equilibrium in a short time, the amount of oxygen adsorbed rapidly increased during the initial stage of adsorption, approaching the maximum value at 0.4 ms, and then the adsorption rate gradually decreased into the slow adsorption stage, finally reaching equilibrium at 1.0 ms. The model results indicated that oxygen adsorption was negatively correlated with temperature and positively correlated with adsorption equilibrium pressure, which aligned with the experimental rule.

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来源期刊

Microporous and Mesoporous Materials 化学-材料科学：综合

CiteScore

10.70

自引率

5.80%

发文量

649

审稿时长

26 days

期刊介绍： Microporous and Mesoporous Materials covers novel and significant aspects of porous solids classified as either microporous (pore size up to 2 nm) or mesoporous (pore size 2 to 50 nm). The porosity should have a specific impact on the material properties or application. Typical examples are zeolites and zeolite-like materials, pillared materials, clathrasils and clathrates, carbon molecular sieves, ordered mesoporous materials, organic/inorganic porous hybrid materials, or porous metal oxides. Both natural and synthetic porous materials are within the scope of the journal. Topics which are particularly of interest include: All aspects of natural microporous and mesoporous solids The synthesis of crystalline or amorphous porous materials The physico-chemical characterization of microporous and mesoporous solids, especially spectroscopic and microscopic The modification of microporous and mesoporous solids, for example by ion exchange or solid-state reactions All topics related to diffusion of mobile species in the pores of microporous and mesoporous materials Adsorption (and other separation techniques) using microporous or mesoporous adsorbents Catalysis by microporous and mesoporous materials Host/guest interactions Theoretical chemistry and modelling of host/guest interactions All topics related to the application of microporous and mesoporous materials in industrial catalysis, separation technology, environmental protection, electrochemistry, membranes, sensors, optical devices, etc.