Development of a Computer-aided Product Design Tool for Sustainable Chemical Product Development

RESUMO – A computer aided product design (CAPD) tool was developed aiming to find bio-based molecules that match a set of desired properties. Molecules are represented by molecular graphs that are split into basic groups by automatic decomposition methods. These groups are further used for property predictions using Group Contributions methods by the property calculation component, a Dynamic-Link Library (DLL) that handles properties predictions for each candidate molecule generated by the search component. The search component uses a Genetic Algorithm to generate/modify molecular structures and search for molecules/mixtures that satisfy the desired properties. The capabilities of the tool are illustrated through a case study aiming to find chlorinated paraffin substitutes using levulinic acid as building block for alternative molecules.