Models of liquid mixtures: Structure, dynamics, and properties
V. A. Durov
Department of Physical Chemistry, Faculty of Chemistry,
Lomonosov Moscow State University, Moscow, RU-119899, Russia
Abstract:
Models of the structure and properties of liquid mixtures are outlined.
The main focus is on quasichemical models for the modeling of supramolecular
ordering in mixtures, self-organized by H-bonds, leading to a unified
description of their physicochemical properties. Models of polyvariable
supramolecular species are discussed with respect to structure and composition
of the mixtures, taking into account the cooperativity of H-bonding,
and leading to a description of electric (dipole moment) and optic (polarizability)
properties. We analyze the interrelations of thermodynamic functions
(Gibbs energy, enthalpy, entropy), dielectric (permittivity) and optical
properties (refractive index and its fluctuation derivatives, defining
Rayleigh light scattering) of nonideal mixtures as well as the microscopic
characteristics of the aggregates. Methods are developed in order to
obtain both integral and differential parameters of aggregation. Models
for the description of supramolecular reorganization, intramolecular
transitions, and energy transfer during molecular thermal motion as
well as fluctuation and relaxation phenomena are considered. Applications
both to liquids and mixtures are outlined. The supramolecular assemblies
in liquids with long-range molecular correlations are established. Macroscopic
manifestations of the supramolecular organization in the properties
of liquids are characterized.
*Lecture presented at the European Molecular Liquids
Group (EMLG) Annual Meeting on the Physical Chemistry of Liquids: Novel
Approaches to the Structure, Dynamics of Liquids: Experiments, Theories,
and Simulation,Rhodes, Greece, 7-15 September 2002. Other presentations
are published in this issue, pp. 1-261.
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