期刊
INTERNATIONAL JOURNAL OF NANOSCIENCE
卷 7, 期 4-5, 页码 245-253出版社
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219581X08005365
关键词
Density-functional theory (DFT); density profile; fundamental-measure DFT (FM-DFT); hard-sphere equation of state; nanoconfined fluid; nanoslit; nanoscience; nanotechnology; phase transition
资金
- Isfahan University of Technology Research Council
- University of Illinois at Chicago Graduate College
A property of central interest for theoretical study of nanoconfined fluids is the density distribution of molecules. The density profile of the hard-sphere fluids confined within nanoslit pores is a key quantity for understanding the configurational behavior of confined real molecules. In this report, we produce the density profile of the hard-sphere fluid confined within nanoslit pores using the fundamental-measure density-functional theory (FM-DFT). FM-DFT is a powerful approach to studying the structure and the phase behavior of nanoconfined fluids. We report the computational procedure and the calculated data for nanoslits with different widths and for a wide range of hard-sphere fluid densities. The high accuracy of the resulting density profiles and optimum grid-size values in numerical integration are verified. The data reveal a number of interesting features of hard spheres in nanoslits, which are different from the bulk hard-sphere systems. These data are also useful for a variety of purposes, including obtaining the shear stress, thermal conductivity, adsorption, solvation forces, free volume and prediction of phase transitions.
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