PMID: 15244549Jul 13, 2004Paper

Replica Ornstein-Zernike self-consistent theory for mixtures in random pores

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Giuseppe PellicaneLloyd L Lee

Abstract

We present a self-consistent integral equation theory for a binary liquid in equilibrium with a disordered medium, based on the formalism of the replica Ornstein-Zernike (ROZ) equations. Specifically, we derive direct formulas for the chemical potentials and the zero-separation theorems (the latter provide a connection between the chemical potentials and the fluid cavity distribution functions). Next we solve a modified-Verlet closure to ROZ equations, which has built-in parameters that can be adjusted to satisfy the zero-separation theorems. The degree of thermodynamic consistency of the theory is also kept under control. We model the binary fluid in random pores as a symmetrical binary mixture of nonadditive hard spheres in a disordered hard-sphere matrix and consider two different values of the nonadditivity parameter and of the quenched matrix packing fraction, at different mixture concentrations. We compare the theoretical structural properties as obtained through the present approach with Percus-Yevick and Martinov-Sarkisov integral equation theories, and assess both structural and thermodynamic properties by performing canonical standard and biased grand canonical Monte Carlo simulations. Our theory appears superior to t...Continue Reading

References

Mar 9, 1987·Physical Review Letters· Cynthia Goh MC M Knobler
May 27, 1991·Physical Review Letters·B J FriskenD S Cannell
Oct 14, 2000·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·E Paschinger, G Kahl
Jul 20, 2001·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·E Schöll-PaschingerG Kahl
Apr 24, 2002·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·M AlvarezJ J Weis

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Citations

Feb 23, 2010·The Journal of Chemical Physics·Lloyd L LeeJean-Marc Bomont
Jan 4, 2007·The Journal of Chemical Physics·S L ZhaoQ H Liu
Sep 25, 2012·The Journal of Chemical Physics·Soon-Chul KimBaek-Seok Seong
Aug 3, 2014·The Journal of Chemical Physics·Giuseppe Pellicane, Owen D Pandaram
Jan 11, 2005·The Journal of Chemical Physics·A SantosS B Yuste
Feb 22, 2007·Physical Chemistry Chemical Physics : PCCP·Giuseppe Pellicane, Lloyd L Lee
Mar 19, 2008·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Giuseppe PellicaneHartmut Löwen
Aug 16, 2006·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Tapas R Kunor, Srabani Taraphder
Nov 16, 2013·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Giuseppe PellicanePaolo V Giaquinta
Aug 23, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Giuseppe Pellicane, Carlo Caccamo
Jun 24, 2017·The Journal of Chemical Physics·C Z QiaoW Dong
Jul 16, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·R JoubaudP Turq
Mar 3, 2006·The Journal of Physical Chemistry. B·G PellicaneP V Giaquinta
Jan 26, 2005·Langmuir : the ACS Journal of Surfaces and Colloids·Yurko Duda, Flavio Vázquez
Jul 21, 2006·The Journal of Physical Chemistry. B·Yurko DudaLuis S Zamudio-Rivera

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