Fourier space approach to the classical density functional theory for multi-Yukawa and square-well fluids

Stepan P. Hlushak, Clare McCabe, Peter T. Cummings

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

We present a Fourier space density functional approach for hard particles with attractive interactions, which is based on a previously developed two-dimensional approach [S. Hlushak, W. Rysko, and S. Sokoowski, J. Chem. Phys. 131, 094904 (2009)] for hard-sphere chains. The interactions are incorporated by means of a three-dimensional Fourier image of the direct correlation function that is obtained from the first-order mean-spherical approximation. In order to improve the computational efficiency, we make extensive use of fast Fourier transforms for calculating density convolution integrals. A two-dimensional implementation of the new density functional approach, based on the expansion of the functional around the bulk fluid density, is used to study structure and adsorption of two model fluids in narrow cylindrical pores. We also investigate two methods that improve the accuracy of the theory as compared to the conventional DFT approach, which expands the free energy functional around the bulk fluid density: One a variant of the reference fluid density functional theory used by Gillespie [Phys. Rev. E 68, 031503 (2003)10.1103/PhysRevE.68. 031503], and the second a weighted density approach with energy route thermodynamics. Results from these two methods are compared to the conventional approach and also to the results of Monte Carlo simulations. We find that the method of Gillespie and the weighted density approach with energy route thermodynamics yield significant improvement over the conventional approach.

Original languageEnglish
Article number104104
JournalJournal of Chemical Physics
Volume137
Issue number10
DOIs
Publication statusPublished - 14 Sep 2012

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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