THE POTENTIAL DISTRIBUTION THEOREM AND MODELS OF MOLECULAR SOLUTIONS

By PATRICIA SANCHEZ

CONTENTS INTRODUCTION MOLECULES IN SOLUTION LOOKING FORWARD NOTATION AND THE THEORY OF MOLECULAR LIQUIDS STATISTICAL THERMODYNAMIC NECESSITIES THE FREE ENERGY AND CHEMICAL POTENTIALS POTENTIAL DISTRIBUTION THEOREM DERIVATION OF THE POTENTIAL DISTRIBUTION THEOREM WEAK FIELD LIMIT POTENTIAL DISTRIBUTION THEOREM VIEW OF AVERAGES ENSEMBLE DEPENDENCE INHOMOGENEOUS SYSTEMS REDUCED DISTRIBUTION FUNCTIONS ACTIVITY COEFFICIENTS AND SOLUTION STANDARD STATES QUANTUM MECHANICAL INGREDIENTS AND GENERALIZATIONS MODELS VAN DER WAALS MODEL OF DENSE LIQUIDS DIELECTRIC SOLVATION – BORN – MODELS EXCLUDED VOLUME INTERACTIONS AND PACKING IN LIQUIDS FLORY–HUGGINS MODEL OF POLYMER MIXTURES ELECTROLYTE SOLUTIONS AND THE DEBYE–HÜCKEL THEORY CLUSTERING IN DILUTE SOLUTIONS AND PITZER MODELS GENERALITIES REFERENCE SYSTEMS AND UMBRELLA SAMPLING OVERLAP METHODS PERTURBATION THEORY THERMODYNAMIC INTEGRATION BIAS STRATIFICATION STATISTICAL TENTACLES THE MM AND KS EXPANSIONS DENSITY FUNCTIONAL AND CLASSIC INTEGRAL EQUATION THEORIES KIRKWOOD–BUFF THEORY QUASI-CHEMICAL THEORY DERIVATION OF THE BASIC QUASI-CHEMICAL FORMULA CLUSTERING IN MORE DETAIL AN EXAMPLE OF A PRIMITIVE QUASI-CHEMICAL TREATMENT: BE2+(AQ) ANALYSIS OF AB INITIO MOLECULAR DYNAMICS PACKING IN CLASSICAL LIQUIDS SELF-CONSISTENT MOLECULAR FIELD FOR PACKING HISTORICAL QUASI-CHEMICAL CALCULATION EXPLICIT–IMPLICIT SOLVENT MODELS DEVELOPED EXAMPLES POLYMERS PRIMITIVE HYDROPHOBIC EFFECTS PRIMITIVE HYDROPHILIC PHENOMENA: ION HYDRATION REFERENCES