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Theory of Molecular FluidsVolume 2: Applications$
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Christopher G. Gray, Keith E. Gubbins, and Christopher G. Joslin

Print publication date: 2011

Print ISBN-13: 9780198556213

Published to Oxford Scholarship Online: January 2012

DOI: 10.1093/acprof:oso/9780198556213.001.0001

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THERMODYNAMIC PROPERTIES OF MIXTURES

THERMODYNAMIC PROPERTIES OF MIXTURES

Chapter:
(p.761) 7 THERMODYNAMIC PROPERTIES OF MIXTURES
Source:
Theory of Molecular Fluids
Author(s):

C.G. GRAY

K.E. GUBBINS

C.G. JOSLIN

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780198556213.003.0007

This chapter describes the statistical thermodynamics or mixtures of fluids of non-spherical molecules. A description of the qualitative phase behaviour observed for mixtures of varying degree of non-ideality is first given. This is followed by an account of the rigorous Kirkwood–Buff theory of mixtures which permits a derivation of the equations for ideal mixtures and of non-ideal mixtures, including the derivation of equations for activity coefficients, fugacities, and Henry constants, as well as a description of dilute mixtures. The later part of the chapter focuses on more approximate, but tractable, treatments of mixtures, starting with the theory of simple mixtures of spherical molecules. This if followed by actions on the perturbation theory of non spherical molecules in which electrostatic forces and molecular shape are important, and on associating mixtures, in which hydrogen-bonding or other forces leading to molecular association are involved. Tests of the molecular theory against molecular simulation and experimental results are given.

Keywords:   liquid mixtures, Kirkwood-Buff theory, ideal mixtures, dilute mixtures, theory of mixtures, Henry constant, associating liquids, perturbation theory, molecular simulation

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