DEVELOPMENT OF USER-FRIENDLY COMPUTER-PROGRAMS TO PREDICT SOLUTION PROPERTIES OF SINGLE AND MIXED SURFACTANT SYSTEMS

We present a description of two ''user-friendly'' computer programs designed for the prediction of surfactant solution properties: (1) program PREDICT for single surfactants, and (2) program MM for binary surfactant mixtures. We also present an overview of the molecular-thermodynamic theories on which these programs are based. Program PREDICT can be utilized to predict a broad spectrum of properties, including (i) the critical micellar concentration, (ii) the optimal micellar shape, size, and size distribution, (iii) phase behavior characteristics, and (iv) surface tensions. Program MIX can be utilized to predict the critical micellar concentration of a binary surfactant mixture, and the beta(AB) interaction parameter characterizing the nonidealities of mixing at the micellar level. Examples of the predictive capabilities of programs PREDICT and MM are presented and compared with available experimental data. We believe that programs PREDICT and MM can facilitate the design of new surfactants and surfactant mixtures by alleviating the need for a priori synthesis and characterization of the new chemicals, as well as by reducing the level of experimentation required to evaluate their performance.