Computer Aided Product Design and Pollution Prevention Through Substitution

Abstract

Computer aided molecular design provides a means for determining molecules or mixtures of molecules (CAMD) having a desirable set of physico-chemical properties. Therefore, it is ideally suited for selection/design of material substitutes in the prevention and/or cure of some pollution problems. Even though CAMD has found useful industrial applications, the application range is restricted because of the limitations on the complexity of the generated molecular structures and on the availability of suitable models for property prediction. In this paper we have combined molecular-level information with the current group contribution based methods in order to open new horizons of applicability and accuracy of CAMD. With our new integrated approach, we have a multi-level method for molecular structure generation and property prediction. The first two levels are macroscopic, while the third and fourth levels are microscopic. The purpose of adding the microscopic representation is that it allows a more thorough analysis of the generated molecules and it provides an interactive feature for generating structural alternatives. With this combined approach, it is now possible to apply CAMD for a large range of problems involving pollution prevention by substitution. Through a case study involving several sub-problems, application of CAMD for solution of typical problems in pollution prevention by substitution is highlighted.