Application of the Kirkwood–Buff theory to the problem of hydrophobic interactions

Abstract

Two possible applications of the Kirkwood–Buff (KB) theory of solutions to the problem of hydrophobic interactions (HI) are presented. The first involves the inversion of the KB theory and was published some years ago. Its main result, as far as HI is concerned, is the possibility of evaluating the integral G_ss for solute–solute interactions using experimental thermodynamical data. The second application is based on the exact relation [eqn (12)] which may be approximately factorized into two terms [eqn (17)], one depending on the excluded volumes of the solutes and the other depending only on properties of the solvent. This relation enables one to estimate the strength of the HI and its dependence on the temperature and pressure. A preliminary set of results is presented.