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Molecular modeling for physical property prediction

Gerbaud, Vincent and Joulia, Xavier Molecular modeling for physical property prediction. (2006) In: Computer Aided Process & Product Engineering. Wiley VCH Verlag GmbH, Weinheim, Weinheim, pp. 107-135. ISBN 3-527-30804-0

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Abstract

Multiscale modeling is becoming the standard approach for process study in a broader framework that promotes computer aided integrated product and process design. In addition to usual purity requirements, end products must meet new constraints in terms of environmental impact, safety of goods and people, specific properties. This chapter adresses the use of molecular modeling tools for the prediction of physical property usefull for chemical engineering practice.

Item Type:Book Section
Additional Information:Chap. 3, pp. 107-135. “Computer Aided Process & Product Engineering” Eds. HEYEN G., PUIGJANER L. Wiley VCH Verlag GmbH, Weinheim, ISBN 3-527-30804-0, 2006
Uncontrolled Keywords:
Institution: Université de Toulouse > Institut National Polytechnique de Toulouse - INPT
Université de Toulouse > Université Paul Sabatier-Toulouse III - UPS
French research institutions > Centre National de la Recherche Scientifique - CNRS
Laboratory name:
Laboratoire de Génie Chimique - LGC (Toulouse, France) - Procédés Systèmes Industriels (PSI) - Analyse fonctionnelle des procédés
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Deposited By: Vincent GERBAUD
Deposited On:08 Jun 2009 19:29

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