Thermodynamic properties of confined square-well fluids with multiple associating sites

The Journal of Chemical Physics
Víctor M Trejos, Jacqueline Quintana-H

Abstract

In this work, a molecular simulation study of confined hard-spheres particles with square-well (SW) attractive interactions with two and four associating SW sites based on the first-order perturbation form of Wertheim's theory is presented. An extended version of the Gibbs ensemble technique for inhomogeneous fluids [A. Z. Panagiotopoulos, Mol. Phys. 62, 701 (1987)] is used to predict the adsorption density profiles for associating fluids confined between opposite parallel walls. The fluid is confined in four kinds of walls: hard-wall, SW wall, Lennard-Jones (LJ) 12-6 wall potential, and LJ 10-4 wall potential. We analyze the behavior of the confined system for several supercritical temperatures as a function of variation of molecular parameters: potential range λ, bulk densities ρb*, pore width H, cutoff range interaction rc*, and range of the potential and depth of the particle-wall (λw, εw*). Additionally, we include predictions for liquid-vapor coexistence of bulk associative particles and how their critical properties are modified by the presence of associative sites in the molecule. The molecular simulation data presented in this work are of prime importance to the development of theoretical approaches for inhomogeneous f...Continue Reading

References

Sep 1, 1989·Physical Review A: General Physics· van Swol F, J R Henderson
Feb 8, 2006·Langmuir : the ACS Journal of Surfaces and Colloids·Suresh K Bhatia, Alan L Myers
Dec 6, 2006·The Journal of Chemical Physics·A L BenavidesF Sastre
Mar 3, 2007·The Journal of Chemical Physics·Alejandro MartinezAlejandro Gil-Villegas
Dec 1, 2010·Physical Chemistry Chemical Physics : PCCP·Keith E GubbinsJeremy C Palmer
Mar 11, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Roland Roth
Dec 11, 2013·The Journal of Chemical Physics·Víctor M TrejosAlejandro Martinez
Mar 5, 2014·Journal of the American Chemical Society·Hiroyasu FurukawaOmar M Yaghi
Aug 10, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Binwu ZhaoCarol K Hall

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