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Computer aided product design tool for sustainable chemical product development

Heintz, Juliette and Belaud, Jean-Pierre and Pandya, Nishant and Teles dos Santos, Moises and Gerbaud, Vincent Computer aided product design tool for sustainable chemical product development. (2014) Computers & Chemical Engineering, 71. 362-376. ISSN 0098-1354

(Document in English)

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Official URL: http://dx.doi.org/10.1016/j.compchemeng.2014.09.009


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.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com/science/article/pii/S0098135414002749
HAL Id:hal-01093173
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Laboratory name:
Deposited On:10 Dec 2014 11:20

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