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 journalArticlepeer-review

244 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 languageEnglish (US)
Article number011602
Pages (from-to)1-20
Number of pages20
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume64
Issue number1
DOIs
StatePublished - Jul 2001
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

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