Quantum hard spheres in a slit pore

Journal of Chemical Reactivity and Synthesis

دوره 10، شماره 1، اردیبهشت 2020، صفحه 31-38   

نوع مقاله: Research Article

نویسنده

Abbas Helmi^*

Department of Chemistry, Isfahan University of Technology, Isfahan, 8415683111, Iran

چکیده

In this paper, the density functional theory is employed to investigate the effects of quantum correction on the structure and such thermodynamic properties of quantum-mechanical hard sphere fluids confined in nano-slit pore as excess adsorption and wall pressure. It is found that the repulsion between hard sphere molecules because of quantum effect play an important role in determining the structure and thermodynamic properties of the confined fluid. Another finding of the present study involves the key role of the excluded volume in determining the structure and thermodynamic properties of quantum mechanical hard sphere fluids. By increasing of the quantum effect λ*, the periodic oscillation in the density profile becomes more obvious and the order of layers in the pore increases. Increasing the values of  λ* is found to lead not only to drastic changes in the structure of the fluid molecules but also, to increased excess adsorption and wall pressure of the fluid confined in slit pores.

کلیدواژه‌ها

DFT؛ Semi-classical quantum fluid؛ Slit pore؛ Excess adsorption