Density functional theories and molecular simulations of adsorption and phase transitions in nanopores

Peter I. Ravikovitch; A. Vishnyakov; A. V. Neimark

doi:10.1103/PhysRevE.64.011602

Density functional theories and molecular simulations of adsorption and phase transitions in nanopores

Peter I. Ravikovitch, A. Vishnyakov, A. V. Neimark

Research output: Contribution to journal › Article › peer-review

259 Scopus citations

Abstract

The nonlocal density functional theory (NLDFT) of confined fluids was systematically tested against benchmark Monte Carlo simulations. Two versions of NLDFT were used, the smoothed density approximation and the fundamental measure theory. It was demonstrated that within reasonable limits, NLDFT with properly chosen parameters of intermolecular interactions is capable of quantitatively predicting the confined fluid structure at solid surfaces and in pores, adsorption isotherms, and conditions of phase equilibrium and spinodal transitions.

Original language	English (US)
Article number	011602
Pages (from-to)	1-20
Number of pages	20
Journal	Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume	64
Issue number	1
DOIs	https://doi.org/10.1103/PhysRevE.64.011602
State	Published - Jul 2001
Externally published	Yes

All Science Journal Classification (ASJC) codes

Statistical and Nonlinear Physics
Statistics and Probability
Condensed Matter Physics

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10.1103/PhysRevE.64.011602

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Density functional theories and molecular simulations of adsorption and phase transitions in nanopores

Abstract

All Science Journal Classification (ASJC) codes

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