Structure and adsorption of a hard-core multi-Yukawa fluid confined in a slitlike pore: Grand canonical Monte Carlo simulation and density functional study

Yang Xin Yu, Feng Qi You, Yiping Tang, Guang Hua Gao, Yi Gui Li

Research output: Contribution to journalArticlepeer-review

53 Scopus citations

Abstract

Because of the increasing interest in studying the phenomenon exhibited by charge-stabilized colloidal suspensions in confining geometry, we present a density functional theory (DFT) for a hard-core multi-Yukawa fluid. The excess Helmholte free-energy functional is constructed by using the modified fundamental measure theory and Rosenfeld's perturbative method, in which the bulk direct correlation function is obtained from the first-order mean spherical approximation. To validate the established theory, grand canonical ensemble Monte Carlo (GCMC) simulations are carried out to determine the density profiles and surface excesses of multi-Yukawa fluid in a slitlike pore. Comparisons of the theoretical results with the GCMC data suggest that the present DFT gives very accurate density profiles and surface excesses of multi-Yukawa fluid in the slitlike pore as well as the radial distribution functions of the bulk fluid. Both the DFT and the GCMC simulations predict the depletion of the multi-Yukawa fluid near a nonattractive wall, while the mean-field theory fails to describe this depletion in some cases. Because the simple form of the direct correlation function is used, the present DFT is computationally as efficient as the mean-field theory, but reproduces the simulation data much better than the mean-field theory.

Original languageEnglish (US)
Pages (from-to)334-341
Number of pages8
JournalJournal of Physical Chemistry B
Volume110
Issue number1
DOIs
StatePublished - Jan 12 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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