ECOFAC - Computer Aided Solvent Design and Evaluation in Environmental Problems, Based on Group Contribution Methods with Association

MARTÍN CISMONDI; ESTEBAN ALBERTO BRIGNOLE

Denmark

Simposio; 11th European Symposium on Computer Aided Process Engineering; 2001

Abstract: Computer aided product design requires the generation of feasible compounds and the prediction of solution and pure component properties by group contribution methods. The stability of the generated chemical structures is based on the electronegativity of the group attachments. A new characterization of group combination properties and the corresponding feasibility criteria for computer aided generation of branched structures are presented. A synthesis procedure and a strategy for reducing the size of the combinatorial synthesis problem are presented. Group contribution methods for property predictions of aqueous systems in environmental problems are reported.