| Titre : | Local composition for a binary mixture of particles on a three-dimensional ising lattice (2013) |
| Auteurs : | Jean-Pierre Simonin, Auteur ; Virginie Marry, Auteur |
| Type de document : | Article : texte imprimé |
| Dans : | Industrial & engineering chemistry research (Vol. 51 N° 47, Novembre 2012) |
| Article en page(s) : | pp. 15497-15502 |
| Note générale : | Industrial chemistry |
| Langues : | Anglais |
| Tags : | 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 |
