期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 15, 期 3, 页码 347-365出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/15/3/303
关键词
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With the example of the capillary condensation of Lennard-Jones fluid in nanopores ranging from I to 10 mu, we show that the non-local density functional theory (NLDFT) with properly chosen parameters of intermolecular interactions bridges the scale gap from molecular simulations to macroscopic thermodynamics. On the one hand, NLDFT correctly approximates the results of Monte Carlo simulations (shift of vapour-liquid equilibrium, spinodals, density profiles, adsorption isotherms) for pores wider than about 2 nm. On the other hand, NLDFT smoothly merges (above 7-10 nm) with the Derjaguin-Broekhoff-de Boer equations which represent augmented Laplace-Kelvin equations of capillary condensation and desorption.
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