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Slit-like pores are not always 1D: analysis of CH4 adsorption on clay minerals from 3D-cDFT and GCMC
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DOI：10.1007/s10450-025-00621-8.png)
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Abstract
En 中文
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 (CH4) 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.
Keywords:
Clay minerals
Adsorption
Nanoporous materials
Pore characterization
3D-cDFT
GCMC
Journal
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IF:
3.1
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2.1K
Citations:
3.9K
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