Computer-Aided Methods and Tools for Chemical Product Design

Abstract

Chemical product design involves a very large search space and evaluation of numerous alternatives. It also requires a number of tools and different sources of data for properties that define the needs of the chemical product. In this paper, a framework for computer-aided chemical product design is presented together with a review of methods and tools that may be useful in chemical product design. The objective of this framework is to provide a set of integrated methods and tools so that some of the chemical product design steps can be carried out faster, over a wider search space and using less resources. The requirements for such a framework and its resident methods and tools are that there exists a reliable set of models. Within this context, the differences between the process model, the property model and the chemical product model are highlighted together with a discussion on the roles of property models with respect to chemical product design. Several types of chemical product design problems are highlighted together with the corresponding methods and tools that can be used. Illustrative examples highlighting the use of the framework are also presented.