Bridging scales from molecular simulations to classical thermodynamics: density functional theory of capillary condensation in nanopores

被引:222
作者
Neimark, AV [1 ]
Ravikovitch, PI [1 ]
Vishnyakov, A [1 ]
机构
[1] TRI Princeton, Ctr Modeling & Characterizat Nanoporous Mat, Princeton, NJ 08542 USA
关键词
D O I
10.1088/0953-8984/15/3/303
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
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.
引用
收藏
页码:347 / 365
页数:19
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