Methods for characterizing the most important textural properties of porous materials,
particularly pore size distribution (PSD) and specific surface area (SSA), using theoretical …

Over the past few decades, the classical density functional theory (cDFT) models have
gained importance in modeling inhomogeneous fluids. Notably, adsorption databases …

Studying the effects of surface curvature and energetic heterogeneity on adsorption on
carbon surfaces has aroused great interest. Utilizing the PC-SAFT-DFT model may be a …

Three kinds of nitrogen dopants were used to prepare different nitrogen doped porous
modified biochar from agricultural waste corn straw. The effects of three kinds of modified …

Water confined within cement paste significantly influences the material's physical and
chemical behaviors. Using quenched solid density functional theory (QSDFT), we …

In this work, the Helmholtz free energy for fluid–fluid interactions is coupled with the
Helmholtz free energy for solid–fluid interactions to calculate the adsorption of non-quantum …

Theoretical modeling of water adsorption in micro-and mesoporous materials remains a
challenging problem for physical chemistry and chemical engineering despite its great …

Investigating fluid behavior in nanoporous materials is essential for gas storage, separation,
and catalysis applications. Here, we present a comparison of two computational methods for …

It is of great significance for coal mining and utilization to study the adsorption process of
mixed gas in coal. In this paper, the Monte Carlo method (MC) is employed to study the …

Deformation of nanoporous materials during gas adsorption has been attracting
considerable attention due to various applications, including energy and gas storage …