Computer Programs

As the need for a detailed understanding and prediction of the bulk solution behavior and the interfacial properties of surfactant systems increases, the surfactant technologist is faced with the challenge of modeling the complex behavior of these systems. In our research group at MIT, we are committed to the development of a molecular-level understanding of the bulk solution behavior and the interfacial properties of single and mixed surfactant systems. With this in mind, we have developed molecular-thermodynamic theories which are capable of predicting a wide range of important bulk1-11 and interfacial12-15 properties for solutions of single surfactants and surfactant mixtures, including commercial surfactants. In order to make our theoretical advances accessible to all those interested in surfactant design, manufacturing, and formulation, we have incorporated our current predictive capabilities into five user-friendly computer programs named PREDICT, MIX2, MIXn, SURF, and DYNAMIC.

All our computer programs are designed for easy use by those interested in predicting micellar solution and interfacial properties of common surfactant types already included in the computer programs, as well as by those who are interested in incorporating new surfactant structures relevant to their specific needs. The computer programs are written and compiled for use on a personal computer, and lead the user through a series of questions to gather the relevant information. The programs require only basic information about the surfactant molecular structure and the solution conditions, thus greatly reducing the level of expertise necessary to predict the bulk solution behavior and the interfacial properties of surfactant systems.

The predicted fundamental micellar and interfacial properties compare well with the experimental values, and furthermore, can be correlated with practical and industrially important surfactant performance characteristics, including viscosity, foam stability, detergency, and dispersion ability.

We hope that the availability of our computer programs will facilitate the rational design and optimization of new surfactants and surfactant mixtures possessing desirable properties 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 the performance of the new surfactant formulations.