Modeling of aqueous biomolecules using a new free-volume group contribution model / G. R. Pazuki in Industrial & engineering chemistry research, Vol. 48 N° 8 (Avril 2009)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 48 N° 8 (Avril 2009) . - pp. 4109–4118 Titre : Modeling of aqueous biomolecules using a new free-volume group contribution model Type de document : texte imprimé Auteurs : G. R. Pazuki, Auteur ; V. Taghikhani, Auteur ; M. Vossoughi, Auteur Année de publication : 2009 Article en page(s) : pp. 4109–4118 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Biomolecules Aqueous solutions FV model Résumé : In this article, a new group contribution model is suggested for obtaining the thermodynamic properties of biomolecules in aqueous solutions. Accordingly, a Freed-FV model has been applied for the combinatorial free-volume term. The activity coefficients, solubilities, densities, and vapor pressures of amino acids and simple peptides in aqueous solutions were correlated, using the proposed group contribution model. Group interaction parameters of the proposed model were obtained by use of experimental data from amino acids available in the literature. The results demonstrate that the group contribution model can accurately correlate activity coefficient, solubility, density, and vapor pressure data for aqueous amino acid and peptide solutions. Furthermore, the osmotic pressures of aqueous solutions containing lysozyme and ammonium sulfate were calculated at ionic strengths of 1 and 3 M and pH values of 4, 6, and 8. The results obtained from the suggested model were compared with those obtained from the virial osmotic model. Also, the model was coupled with the Debye−Hückel model to correlate partition coefficients of biomolecules in polymer−salt aqueous two-phase systems. The results showed that the new group contribution model can accurately correlate partition coefficients of biomolecules in polymer−salt aqueous two-phase systems. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie8009389 [article] Modeling of aqueous biomolecules using a new free-volume group contribution model [texte imprimé] / G. R. Pazuki, Auteur ; V. Taghikhani, Auteur ; M. Vossoughi, Auteur . - 2009 . - pp. 4109–4118. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 8 (Avril 2009) . - pp. 4109–4118 Mots-clés : Biomolecules Aqueous solutions FV model Résumé : In this article, a new group contribution model is suggested for obtaining the thermodynamic properties of biomolecules in aqueous solutions. Accordingly, a Freed-FV model has been applied for the combinatorial free-volume term. The activity coefficients, solubilities, densities, and vapor pressures of amino acids and simple peptides in aqueous solutions were correlated, using the proposed group contribution model. Group interaction parameters of the proposed model were obtained by use of experimental data from amino acids available in the literature. The results demonstrate that the group contribution model can accurately correlate activity coefficient, solubility, density, and vapor pressure data for aqueous amino acid and peptide solutions. Furthermore, the osmotic pressures of aqueous solutions containing lysozyme and ammonium sulfate were calculated at ionic strengths of 1 and 3 M and pH values of 4, 6, and 8. The results obtained from the suggested model were compared with those obtained from the virial osmotic model. Also, the model was coupled with the Debye−Hückel model to correlate partition coefficients of biomolecules in polymer−salt aqueous two-phase systems. The results showed that the new group contribution model can accurately correlate partition coefficients of biomolecules in polymer−salt aqueous two-phase systems. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie8009389

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