Structural and thermodynamic properties of inhomogeneous fluids in rectangular corrugated nano-pores
Yanshuang Kang(康艳霜)1,2, Haijun Wang(王海军)1,3,4,†, and Zongli Sun(孙宗利)5,‡
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
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.
Fund: Project supported by the National Natural Science Foundation of China (Grant No.21503077),the Fundamental Research Fund for the Central Universities of China (Grant No.2020MS147),and the Science and Technology Project of Hebei Education Department,China (Grant No.QN2018119).
Yanshuang Kang(康艳霜), Haijun Wang(王海军), and Zongli Sun(孙宗利) Structural and thermodynamic properties of inhomogeneous fluids in rectangular corrugated nano-pores 2022 Chin. Phys. B 31 056104
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