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

Public ISBD [article]  in Industrial & 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 : Simonin, Jean-Pierre, 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] / Simonin, Jean-Pierre, 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

Thermodynamics of binary and ternary solutions of multivalent electrolytes with formation of 1:1 and 1:2 complexes, within the mean spherical approximation / Torres-Arenas, José in Industrial & engineering chemistry research, Vol. 49 N° 4 (Fevrier 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 4 (Fevrier 2010) . - pp 1937–1946 Titre : Thermodynamics of binary and ternary solutions of multivalent electrolytes with formation of 1:1 and 1:2 complexes, within the mean spherical approximation Type de document : texte imprimé Auteurs : Torres-Arenas, José, Auteur ; Simonin, Jean-Pierre, Auteur ; Olivier Bernard, Auteur Année de publication : 2010 Article en page(s) : pp 1937–1946 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Thermodynamics  Binary  ternary  solutions  Electrolytes. Résumé : The mean activity (γ±) and osmotic (Φ) coefficients for binary and ternary aqueous solutions of trivalent electrolytes (mainly made up of lanthanide salts) are described in the framework of the primitive model of ionic solutions, using the binding mean spherical approximation (BiMSA). This model, based on the Wertheim formalism, accounts for (chemical or electrostatic) association of ions. In this work, the multivalent cation and the anion are allowed to form 1:1 (pairs) and 1:2 (trimers) complexes. Expressions for γ± and Φ are given which satisfy the Gibbs−Duhem relation. The model involves concentration-dependent cation size and effective relative permittivity, variations that can be interpreted in terms of solvent effects. The theory is applied to aqueous solutions of binary and ternary mixtures at 25 °C with common anion. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901323x [article] Thermodynamics of binary and ternary solutions of multivalent electrolytes with formation of 1:1 and 1:2 complexes, within the mean spherical approximation [texte imprimé] / Torres-Arenas, José, Auteur ; Simonin, Jean-Pierre, Auteur ; Olivier Bernard, Auteur . - 2010 . - pp 1937–1946. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 4 (Fevrier 2010) . - pp 1937–1946 Mots-clés : Thermodynamics  Binary  ternary  solutions  Electrolytes. Résumé : The mean activity (γ±) and osmotic (Φ) coefficients for binary and ternary aqueous solutions of trivalent electrolytes (mainly made up of lanthanide salts) are described in the framework of the primitive model of ionic solutions, using the binding mean spherical approximation (BiMSA). This model, based on the Wertheim formalism, accounts for (chemical or electrostatic) association of ions. In this work, the multivalent cation and the anion are allowed to form 1:1 (pairs) and 1:2 (trimers) complexes. Expressions for γ± and Φ are given which satisfy the Gibbs−Duhem relation. The model involves concentration-dependent cation size and effective relative permittivity, variations that can be interpreted in terms of solvent effects. The theory is applied to aqueous solutions of binary and ternary mixtures at 25 °C with common anion. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901323x