Density-functional theory for fluids in porous media.

Area of Science:

• Statistical Mechanics
• Physical Chemistry
• Materials Science

Background:

• Modeling adsorbed substances in amorphous solid matrices is crucial for understanding various physical and chemical processes.
• Existing models often struggle to accurately represent the complex interactions and structures within these matrices.

Purpose of the Study:

• To develop a novel density-functional theory (DFT) for modeling mixtures of spheres in amorphous solid matrices.
• To accurately describe both quenched matrix components and equilibrated adsorbate components.
• To validate the proposed DFT against computer simulations.

Main Methods:

• The study proposes a DFT based on the exact zero-dimensional limit.
• It treats matrix and adsorbate components using one-body density profiles.
• Pair correlation functions were calculated for hard spheres in hard and ideal sphere matrices.

Main Results:

• The proposed DFT successfully models adsorbed spheres within amorphous matrices.
• Calculated pair correlation functions showed good agreement with computer simulation results.
• The theory effectively handles both quenched matrix and equilibrated adsorbate components.

Conclusions:

• The developed density-functional theory provides a robust framework for studying adsorbed substances in solid matrices.
• The theory's accuracy is confirmed by its strong agreement with simulation data.
• This approach offers a valuable tool for predicting the behavior of complex adsorbed systems.