Comparison of Monte Carlo data and Percus–Yevick calculations of molecular pair correlation functions of a solute molecule in a simple liquid

1999 ◽  
Vol 110 (12) ◽  
pp. 5831-5835 ◽  
Author(s):  
T. Franosch ◽  
A. P. Singh
Keyword(s):  
Monte Carlo ◽  
Correlation Functions ◽  
Pair Correlation ◽  
Solute Molecule ◽  
Simple Liquid ◽  
Monte Carlo Data ◽  
Pair Correlation Functions ◽  
Molecular Pair

Comparisons of Monte Carlo and RISM calculations of pair correlation functions

1977 ◽  
Vol 66 (11) ◽  
pp. 5231-5234 ◽  
Author(s):  
David Chandler ◽  
C. S. Hsu ◽  
William B. Streett
Keyword(s):  
Monte Carlo ◽  
Correlation Functions ◽  
Pair Correlation ◽  
Pair Correlation Functions

Thermodynamical, structural, and dielectric properties of molecular liquids from integral equation theories and from simulations

2004 ◽  
Vol 76 (1) ◽  
pp. 63-70 ◽  
Author(s):  
H. Krienke
Keyword(s):  
Integral Equation ◽  
Correlation Functions ◽  
Pair Correlation ◽  
Distribution Functions ◽  
Dielectric Constants ◽  
Solvent Mixtures ◽  
Molecular Liquids ◽  
Pair Correlation Functions ◽  
Molecular Pair ◽  
Theoretical Approaches

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.

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