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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Solutions of alkylammonium and bulky anions / Nicolas Papaiconomou in Industrial & engineering chemistry research, Vol. 51 N° 28 (Juillet 2012)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 51 N° 28 (Juillet 2012) . - pp. 9661-9668 Titre : Solutions of alkylammonium and bulky anions : Description of osmotic coefficients within the binding mean spherical approximation Type de document : texte imprimé Auteurs : Nicolas Papaiconomou, Auteur ; Jean-Pierre Simonin, Auteur ; Olivier Bernard, Auteur Année de publication : 2012 Article en page(s) : pp. 9661-9668 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Approximation Osmotic coefficient Résumé : The binding mean spherical approximation (BiMSA) is used to describe osmotic coefficients for aqueous solutions of salts containing alkylammonium cations or bulky anions. A total of 35 salt solutions is accurately described at 25 °C over the whole concentration range, up to very high concentrations such as 20 mol·kg―1 for methylammonium chloride or 24 mol·kg―1 for ammonium thiocyanate. The ion diameters, the permittivity of solution, and the association constant are adjustable parameters within the BiMSA model. New diameter values are assigned to alkylammonium cations and bulky anions such as tetrafluoroborate, alkanesulfonates, methylsulfate, trifluoroacetate, or trifluoromethanesulfonate anions. Alkylammonium sizes are in reasonable agreement with literature values. Besides, association constants values obtained within the BiMSA model compare well with literature values when available. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26163303 [article] Solutions of alkylammonium and bulky anions : Description of osmotic coefficients within the binding mean spherical approximation [texte imprimé] / Nicolas Papaiconomou, Auteur ; Jean-Pierre Simonin, Auteur ; Olivier Bernard, Auteur . - 2012 . - pp. 9661-9668. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 28 (Juillet 2012) . - pp. 9661-9668 Mots-clés : Approximation Osmotic coefficient Résumé : The binding mean spherical approximation (BiMSA) is used to describe osmotic coefficients for aqueous solutions of salts containing alkylammonium cations or bulky anions. A total of 35 salt solutions is accurately described at 25 °C over the whole concentration range, up to very high concentrations such as 20 mol·kg―1 for methylammonium chloride or 24 mol·kg―1 for ammonium thiocyanate. The ion diameters, the permittivity of solution, and the association constant are adjustable parameters within the BiMSA model. New diameter values are assigned to alkylammonium cations and bulky anions such as tetrafluoroborate, alkanesulfonates, methylsulfate, trifluoroacetate, or trifluoromethanesulfonate anions. Alkylammonium sizes are in reasonable agreement with literature values. Besides, association constants values obtained within the BiMSA model compare well with literature values when available. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26163303

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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]  inIndustrial & 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 ; Jean-Pierre Simonin, 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 ; Jean-Pierre Simonin, 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

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