Lucas J. dos Santos, Elvis do A. Soares, Amaro G. Barreto Jr., Frederico W. Tavares
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引用次数: 0
Abstract
Nanoporous materials are frequently characterized as simple geometries such as slit-like, cylindrical, or spherical pores. However, these approximations cannot account for the surface roughness and chemical heterogeneity inherent to clay minerals. Here, we present a comprehensive computational examination of methane (CH\(_4\)) adsorption in nanoporous clay minerals, applying three complementary approaches-three-dimensional classical Density Functional Theory (3D-cDFT), one-dimensional (1D) cDFT, and Grand Canonical Monte Carlo (GCMC) simulations-to elucidate the roles of fluid-solid interactions and fluid-fluid correlations under confinement. We show that 3D-cDFT accurately captures high-pressure adsorption phenomena in illite and provides a powerful framework for reconstructing pore size distributions from experimental data, thereby enabling a more nuanced characterization of heterogeneous nanoporous materials.
期刊介绍：
The journal Adsorption provides authoritative information on adsorption and allied fields to scientists, engineers, and technologists throughout the world. The information takes the form of peer-reviewed articles, R&D notes, topical review papers, tutorial papers, book reviews, meeting announcements, and news.
Coverage includes fundamental and practical aspects of adsorption: mathematics, thermodynamics, chemistry, and physics, as well as processes, applications, models engineering, and equipment design.
Among the topics are Adsorbents: new materials, new synthesis techniques, characterization of structure and properties, and applications; Equilibria: novel theories or semi-empirical models, experimental data, and new measurement methods; Kinetics: new models, experimental data, and measurement methods. Processes: chemical, biochemical, environmental, and other applications, purification or bulk separation, fixed bed or moving bed systems, simulations, experiments, and design procedures.
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