Scholarlink

<p>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<InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10450_2025_621_Article_IEq3.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_4\)</EquationSource> </InlineEquation>) 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.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Slit-like pores are not always 1D: analysis of CH\(_4\) adsorption on clay minerals from 3D-cDFT and GCMC

  • 期刊论文

  • 发表日期：

    2025年3月17日

查看全文
  • Lucas J. dos Santos,
  • Elvis do A. Soares,
  • Amaro G. Barreto Jr.,
  • Frederico W. Tavares

摘要

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.