Developments and Applications in Solubility

Modelling and Simulation

Chapter List

Chapter 10: Solubility and Molecular Modelling
Chapter 11: Molecular Simulation Approaches to Solubility
Chapter 12: Prediction of Solubility with COSMO-RS

MARGARIDA F. COSTA GOMES AND AG LIO A.H. P DUA
Laboratoire de Thermodynamique des Solutions et des Polym res, CNRS/ Universit Blaise Pascal, Clermont-Ferrand, 24 avenue des Landais, 63177, Aubi re, France

10.1 Introduction

Hildebrand and Scott have stressed more than 40 years ago1 that solubility has a much wider scope than the term itself because at the fundamental level it concerns the nature and strength of the intermolecular forces, affecting in this way many other physical properties and phenomena of scientific and practical interest. Besides providing a useful way to understand the interactions in solution, solubility can also bring significant information on the microscopic structure of the solutions. These are presently active research domains in physical and biophysical chemistry. Concerning the applications, solubility data are vital to the calculation of phase equilibria in problems of technological and industrial interest namely in the design of chemical engineering processes and, of course, solubility is one of the key properties determining the fate of substances in the environment. The scientific and technological aspects are often closely associated, for example, in the search for new strategies to improve the choice of novel solvents or separation media for chemical reactions or industrial processes. In a society demanding less hazardous and more efficient chemical industries, the choice of alternative solvents (acceptable both from an economic and an environmental point of view) for reactions or separations is regarded...

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