Binary fluids in planar nanopores: Adsorptive selectivity, heat capacity and self-diffusivity

Susan A. Somers, K. Ganapathy Ayappa, Alon V. McCormick, H. Ted Davis

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


Monte Carlo and molecular dynamics simulations are performed to study fluid adsorption of a two component fluid in slit pores of nanoscopic dimensions. The slit pores are immersed in a binary fluid bath, which is comprised of spherical molecules having a size ratio of 1.43, at constant temperature and composition. Pore width is varied to determine how the heat capacity and self-diffusion coefficient are linked to the composition and structure of the adsorbed fluid. In pores where the fluid structure is most pronounced, we observe: perfect (or near perfect) exclusion of one component by the other component, a heat capacity that rapidly oscillates and is of greater magnitude than in the fluid bath, and self-diffusion coefficients on the order of 10-8 cm2/s. The behavior of the heat capacity and diffusion coefficients appears to arise from a near solid-like layering of OMCTS that occurs at certain favorable pore widths.

Original languageEnglish (US)
Pages (from-to)33-40
Number of pages8
Issue number1
StatePublished - 1996


  • Binary adsorption
  • Micropores
  • Molecular simulation
  • Nanopores


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