Chapter 6 – Computer-Aided Molecular Design and Property Prediction

Today's society needs many chemical-based products for its survival, nutrition, health, transportation, agriculture, and the functioning of processes. Chemical-based products have to be designed/developed in order to meet these needs, while at the same time, they must be innovative and sustainable to meet the global challenges of resources, competition, and demand.

Design/development of these products mostly follows experiment-based trial and error approaches. With the availability of reliable property prediction models, however, computer-aided techniques have become popular, at least for the initial stages of the design/development process. Therefore, computer-aided molecular design and property prediction techniques are two topics that play important roles in chemical product design, analysis, and application.

In this chapter, an overview of the concepts, methods, and tools related to these two topics are given. In addition, a generic computer-aided framework for the design of molecules, mixtures, and blends is presented. The application of the framework is highlighted for molecular products through two case studies involving the design of refrigerants and surfactants.