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Extraction of transport coefficients from molecular dynamics simulations of granular flows / Christine M. Hrenya in Industrial & engineering chemistry research, Vol. 49 N° 11 (Juin 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 11 (Juin 2010) . - pp 5304–5309 Titre : Extraction of transport coefficients from molecular dynamics simulations of granular flows : A perspective Type de document : texte imprimé Auteurs : Christine M. Hrenya, Auteur Année de publication : 2010 Article en page(s) : pp 5304–5309 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Molecular  Dynamics Résumé : Molecular dynamics (MD) simulations of solids flows provide a useful tool for extracting transport coefficients needed for the closure of continuum models. This “empirical” approach is particularly powerful for systems with complex interactions—nonspherical particles, cohesive particles, etc.—that are difficult to handle with first-principles (e.g., kinetic-theory-based) approaches. Nonetheless, the extraction of such quantities is characterized by several subtleties which may lead to inaccuracies if ignored. In this work, four such complexities are illustrated: (i) the presence of clustering instabilities, (ii) the a priori need for the general form of the flux law, (iii) the presence of more than one transport coefficient in a given flux law, and (iv) the presence of Knudsen (higher-order) effects. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901859v [article] Extraction of transport coefficients from molecular dynamics simulations of granular flows : A perspective [texte imprimé] / Christine M. Hrenya, Auteur . - 2010 . - pp 5304–5309. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 11 (Juin 2010) . - pp 5304–5309 Mots-clés : Molecular  Dynamics Résumé : Molecular dynamics (MD) simulations of solids flows provide a useful tool for extracting transport coefficients needed for the closure of continuum models. This “empirical” approach is particularly powerful for systems with complex interactions—nonspherical particles, cohesive particles, etc.—that are difficult to handle with first-principles (e.g., kinetic-theory-based) approaches. Nonetheless, the extraction of such quantities is characterized by several subtleties which may lead to inaccuracies if ignored. In this work, four such complexities are illustrated: (i) the presence of clustering instabilities, (ii) the a priori need for the general form of the flux law, (iii) the presence of more than one transport coefficient in a given flux law, and (iv) the presence of Knudsen (higher-order) effects. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901859v