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

Alexander V. Neimark, Peter I. Ravikovitch, Aleksey Vishnyakov

Research output: Contribution to journalArticlepeer-review

209 Citations (Scopus)

Abstract

With the example of the capillary condensation of Lennard-Jones fluid in nanopores ranging from 1 to 10 nm, 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.

Original languageEnglish
Pages (from-to)347-365
Number of pages19
JournalJournal of Physics Condensed Matter
Volume15
Issue number3
DOIs
Publication statusPublished - 29 Jan 2003
Externally publishedYes

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