Computer aided product design tool for sustainable chemical product development

Juliette Heintz (1) , Jean-Pierre Belaud (1) , Nishant Pandya (1) , Moises Teles dos Santos (1) , Vincent Gerbaud (1)

1 LGC - Laboratoire de Génie Chimique

A computer aided product design (CAPD) tool is proposed that finds mixtures matching target properties. Genetic algorithm crossover and mutation operators are completed with insertion or deletion operators adapted for side branches. A new substitution operator is devised for cyclic molecules. The mixture fitness is evaluated by a weighted sum of property performances. Molecules are represented by molecular graphs. They are split into molecular fragments which are built from polyatomic groups. Molecules or molecular fragments can be fixed, constrained or left free for building a new molecule. Building blocks are chemical functional groups or bio-sourced synthons. A specific coding of hydrogen-suppressed atoms is devised that can be used with various property estimation models where atom connectivity information is required. Illustration is provided through three case studies to find levulinic, glycerol and bio-based derivatives as substitute for chlorinated paraffin, methyl p-coumarate ester solvent and blanket wash solvent, respectively.

Mots clés: Computer aided product design; genetic algorithm; molecular graph; bio-based molecule; sustainable product design

Domaines: Génie chimique; Génie des procédés

Juliette Heintz, Jean-Pierre Belaud, Nishant Pandya, Moises Teles dos Santos, Vincent Gerbaud. Computer aided product design tool for sustainable chemical product development. Computers & Chemical Engineering, 2014, vol. 71, pp. 362-376. ⟨10.1016/j.compchemeng.2014.09.009⟩. ⟨hal-01093173⟩