Local composition for a binary mixture of particles on a three-dimensional ising lattice / Jean-Pierre Simonin in Industrial & engineering chemistry research, Vol. 51 N° 47 (Novembre 2012)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 51 N° 47 (Novembre 2012) . - pp. 15497-15502 Titre : Local composition for a binary mixture of particles on a three-dimensional ising lattice Type de document : texte imprimé Auteurs : Jean-Pierre Simonin, Auteur ; Virginie Marry, Auteur Année de publication : 2013 Article en page(s) : pp. 15497-15502 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Binary mixture Résumé : Results from Monte Carlo (MC) simulations are reported for a binary mixture of particles A and B placed at the nodes of a three-dimensional cubic Ising lattice, with pairwise nearest neighbor interactions between species i and j, Eij. The local composition is studied as a function of composition and of the value of the interchange energy (δ = 2EAB ― EAA ― EBB). The MC results are used to assess the accuracy of analytical theories proposed in the literature as a function of the interchange energy. The local composition is shown to obey an exact limiting law at high dilution of one component, thus providing a simple expression for the limiting activity coefficient. The activity coefficients of the species and the entropy per particle are computed from the MC data. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26679670 [article] Local composition for a binary mixture of particles on a three-dimensional ising lattice [texte imprimé] / Jean-Pierre Simonin, Auteur ; Virginie Marry, Auteur . - 2013 . - pp. 15497-15502. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 47 (Novembre 2012) . - pp. 15497-15502 Mots-clés : Binary mixture Résumé : Results from Monte Carlo (MC) simulations are reported for a binary mixture of particles A and B placed at the nodes of a three-dimensional cubic Ising lattice, with pairwise nearest neighbor interactions between species i and j, Eij. The local composition is studied as a function of composition and of the value of the interchange energy (δ = 2EAB ― EAA ― EBB). The MC results are used to assess the accuracy of analytical theories proposed in the literature as a function of the interchange energy. The local composition is shown to obey an exact limiting law at high dilution of one component, thus providing a simple expression for the limiting activity coefficient. The activity coefficients of the species and the entropy per particle are computed from the MC data. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26679670

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