Phase equilibria of associating fluids

1988/12/10 by Walter G. Chapman, George Jackson, Keith E. Gubbins · 1,192 citations
Chemical Engineering · Chemistry · Engineering · #Chemical Thermodynamics and Molecular Structure #Chemistry #Organic chemistry #Phase (matter) #Phase Equilibria and Thermodynamics #Physics #Thermodynamic properties of mixtures #Thermodynamics

paper · doi:10.1080/00268978800101601

published in Molecular Physics 65(5), 1057-1079 (Taylor & Francis)

openalex publication_date 1988/12/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29

Abstract

As a continuation of our work on spherical associating molecules, we have derived expressions for changes in the thermodynamic properties due to association in mixtures of molecules with multiple bonding sites. The equations are written in terms of a hard-core reference whose pair distribution function is known. In practise, the hard-sphere reference mixture is the easiest to use. A reference system of homonuclear chains is examined in order to account for asymmetries in molecular shape; chains are constructed by bonding equal-sized spheres together. An equation of state for hard-sphere chains is obtained which is in good agreement with recent simulation data. Expressions for mixtures of homonuclear chains of different sizes are also presented. The approach is extended to examine associating chain molecules with multiple bonding sites. The phase equilibria of non-associating chains, and of associating chains with one or two bonding sites are determined. In this study, the separate effects of molecular association and chain size on the coexistence properties are investigated.

Citations

• Fluids with highly directional attractive forces. I. Statistical thermodynamics

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