Abstract
Based on free-energy average method, an area-weighted effective potential is derived for rectangular corrugated nano-pore. With the obtained potential, classical density functional theory is employed to investigate the structural and thermodynamic properties of confined Lennard-Jones fluid in rectangular corrugated slit pores. Firstly, influence of pore geometry on the adsorptive potential is calculated and analyzed. Further, thermodynamic properties, including excess adsorption, solvation force, surface free energy and thermodynamic response functions are systematically investigated. It is found that pore geometry can largely modulate the structure of the confined fluids, which in turn influences other thermodynamic properties. In addition, the results show that different geometric elements have different influences on the confined fluids. The work provides an effective route to investigate the effect of roughness on confined fluids. It is expected to shed light on further understanding about interfacial phenomena near rough walls, and then provide useful clues for design and characterization of novel materials.
Self-diffusivity of dense confined fluids
