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Computational design of polymer nanocomposite coatings: a multiscale hierarchical approach for barrier property prediction / Xiao, Jie in Industrial & engineering chemistry research, Vol. 49 N° 17 (Septembre 1, 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 17 (Septembre 1, 2010) . - pp 7718–7727 Titre : Computational design of polymer nanocomposite coatings: a multiscale hierarchical approach for barrier property prediction Type de document : texte imprimé Auteurs : Xiao, Jie, Auteur ; Yinlun Huang, Auteur ; Charles W. Manke, Auteur Année de publication : 2010 Article en page(s) : pp 7718–7727 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Polymer  Nanocomposite  Coatings. Résumé : In the development of polymer nanocomposites (PNCs), computational prediction of material properties is of great advantages in achieving rational and cost-effective design. This paper introduces a new multiscale hierarchical approach specifically tailored for PNCs property prediction. Due to its distinct features of generality and comprehensiveness, the introduced methodology outperforms most existing computational methods in this area. By this methodology, a wide range of PNCs containing any-shaped nanoparticles dispersed in a thermoplastic or thermoset polymer matrix can be thoroughly investigated for multiple property prediction. Furthermore, a reliable prediction is promoted by a systematic consideration of the intrinsic multiscale hierarchical structure of PNCs. Most importantly, an effective integration of different methods and theories at individual scales offers unique opportunities for gaining in-depth scientific understandings on the molecular structural origin of macroscopic property enhancement. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901927t [article] Computational design of polymer nanocomposite coatings: a multiscale hierarchical approach for barrier property prediction [texte imprimé] / Xiao, Jie, Auteur ; Yinlun Huang, Auteur ; Charles W. Manke, Auteur . - 2010 . - pp 7718–7727. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 17 (Septembre 1, 2010) . - pp 7718–7727 Mots-clés : Polymer  Nanocomposite  Coatings. Résumé : In the development of polymer nanocomposites (PNCs), computational prediction of material properties is of great advantages in achieving rational and cost-effective design. This paper introduces a new multiscale hierarchical approach specifically tailored for PNCs property prediction. Due to its distinct features of generality and comprehensiveness, the introduced methodology outperforms most existing computational methods in this area. By this methodology, a wide range of PNCs containing any-shaped nanoparticles dispersed in a thermoplastic or thermoset polymer matrix can be thoroughly investigated for multiple property prediction. Furthermore, a reliable prediction is promoted by a systematic consideration of the intrinsic multiscale hierarchical structure of PNCs. Most importantly, an effective integration of different methods and theories at individual scales offers unique opportunities for gaining in-depth scientific understandings on the molecular structural origin of macroscopic property enhancement. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901927t