Thermodynamical, structural, and dielectric properties of molecular
liquids from integral equation theories and from simulations
H. Krienke
Institut für Physikalische und Theoretische Chemie
der Universität Regensburg, Regensburg, Germany
Abstract:
A survey is given on our attempts to calculate equilibrium properties
of molecular liquids (pure solvents and electrolyte solutions) with
the help of spatial pair correlation functions, starting from classical
molecular pair interactions. The selection of potential models, especially
the influence of molecular polarizability, is discussed as well as the
limitations of the different methods of calculation of molecular pair
correlation functions (e.g., from molecular and site-site Ornstein-Zernike
theories, from MC and from MD simulations). We have performed simulations
and integral equation calculations for spatial distribution functions
in pure solvents with very low dielectric constants as dioxane and tetrahydrofurane,
up to solvents with a very high dielectric constant like n-methylformamide.
Ionic solvation is studied in pure solvent systems as well as in solvent
mixtures. The general features of ion solvation and association, of
the solvent structure around solutes, and their influence on solution
properties, are discussed in the framework of the different theoretical
approaches.
*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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