Structural and thermodynamic properties of inhomogeneous fluids in rectangular corrugated nano-pores |
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| Affiliation: | 1.College of Chemistry and Environmental Science, Hebei University, Baoding 071002, China;2.College of Science, Hebei Agricultural University, Baoding 071001, China;3.Chemical Biology Key Laboratory of Hebei Province, Hebei University, Baoding 071002, China;4.Key Laboratory of Medicinal Chemistry and Molecular Diagnosis, Ministry of Education, Hebei University, Baoding 071002, China;5.Department of Mathematics and Physics, North China Electric Power University, Baoding 071003, China |
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| Abstract: | Based on the 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 the design and characterization of novel materials. |
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| Keywords: | free-energy average rectangular corrugated pore density functional |
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