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

Authors :
Trejos, Víctor M.
Quintana-H, Jacqueline
Source :
Journal of Chemical Physics. 2018, Vol. 148 Issue 7, p1-1. 1p. 2 Diagrams, 5 Charts, 14 Graphs.
Publication Year :
2018

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. <bold>62</bold>, 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 <italic>λ</italic>, bulk densities ρ b * , pore width <italic>H</italic>, cutoff range interaction r c * , and range of the potential and depth of the particle-wall ( λ w , ε w * ). 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 fluids as classical density functional theory. The simulation results presented here are resourceful for predicting adsorption isotherms of real associating fluids such as water. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
148
Issue :
7
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
128160962
Full Text :
https://doi.org/10.1063/1.5009478