Related Experiment Video
Updated: Jul 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Capillary condensation in pores with rough walls: a density functional approach
P Bryk1, W Rzysko, Al Malijevsky
1Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, 20-031 Lublin, Poland.
Abstract:
The effect of surface roughness of slit-like pore walls on the capillary condensation of a spherical particles and short chains is studied. The gas molecules interact with the substrate by a Lennard-Jones (9,3) potential. The rough layer at each pore wall has a variable thickness and density and consists of a disordered quenched matrix of spherical particles. The system is described in the framework of a density functional approach and using computer simulations. The contribution due to attractive van der Waals interactions between adsorbate molecules is described by using first-order mean spherical approximation and mean-field approximation.
Related Concept Videos
Capillarity in Fluid
Surface tension is crucial to capillarity. It results from cohesive forces between liquid molecules at the liquid-air boundary, forming a skin that resists external forces. When the capillary tube...
Phase Transitions: Vaporization and Condensation
Pore Size Distribution
Adequate...
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation
Van der Waals Equation
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
The Van der Waals Equation

