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Pyrrolidone derivatives in water solution / Rafael Alcalde in Industrial & engineering chemistry research, Vol. 48 N°2 (Janvier 2009)

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N°2 (Janvier 2009) . - p 1036–1050 Titre : Pyrrolidone derivatives in water solution : an experimental and theoretical perspective Type de document : texte imprimé Auteurs : Rafael Alcalde, Auteur ; María J. Dávila, Auteur ; Santiago Aparicio, Auteur Année de publication : 2009 Article en page(s) : p 1036–1050 Note générale : chemical enginireeing Langues : Anglais (eng) Mots-clés : Pyrrolidone  derivatives  --Theoretical  Perspective Résumé : In this paper thermophysical properties of 2-pyrrolidone, N-methyl-2-pyrrolidone, and N-cyclohexyl-2-pyrrolidone, in binary and ternary liquid mixtures with water are reported at 298.15 K and 0.1 MPa over the whole composition range. Derived excess and mixing properties were used to analyze mixtures’ structure. To infer a detailed picture of the intermolecular interactions in the studied fluids, attenuated total reflection infrared absorption spectroscopy was used. To study fluid properties from a molecular viewpoint, density functional theory computations were carried out, leading to structural and energetic information. Formation of H-bonding and dipolar interactions between cyclic amides and with water were observed, resulting in complex fluid structures that were stronger in binary mixtures containing water than in ternary ones. Intermolecular forces are weakened upon mixing by the presence of a second cyclic amide in the mixture. [article] Pyrrolidone derivatives in water solution : an experimental and theoretical perspective [texte imprimé] / Rafael Alcalde, Auteur ; María J. Dávila, Auteur ; Santiago Aparicio, Auteur . - 2009 . - p 1036–1050. chemical enginireeing Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N°2 (Janvier 2009) . - p 1036–1050 Mots-clés : Pyrrolidone  derivatives  --Theoretical  Perspective Résumé : In this paper thermophysical properties of 2-pyrrolidone, N-methyl-2-pyrrolidone, and N-cyclohexyl-2-pyrrolidone, in binary and ternary liquid mixtures with water are reported at 298.15 K and 0.1 MPa over the whole composition range. Derived excess and mixing properties were used to analyze mixtures’ structure. To infer a detailed picture of the intermolecular interactions in the studied fluids, attenuated total reflection infrared absorption spectroscopy was used. To study fluid properties from a molecular viewpoint, density functional theory computations were carried out, leading to structural and energetic information. Formation of H-bonding and dipolar interactions between cyclic amides and with water were observed, resulting in complex fluid structures that were stronger in binary mixtures containing water than in ternary ones. Intermolecular forces are weakened upon mixing by the presence of a second cyclic amide in the mixture.

Thermophysical properties of binary and ternary mixtures containing lactams and methanol / María J. Dávila in Industrial & engineering chemistry research, Vol. 48 N° 22 (Novembre 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 22 (Novembre 2009) . - pp. 10065–10076 Titre : Thermophysical properties of binary and ternary mixtures containing lactams and methanol Type de document : texte imprimé Auteurs : María J. Dávila, Auteur ; Santiago Aparicio, Auteur ; Rafael Alcalde, Auteur Année de publication : 2010 Article en page(s) : pp. 10065–10076 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Binary  mixtures  Ternary  mixtures  Lactams  Methanol Résumé : Thermophysical properties of 2-pyrrolidone (PYR), N-methyl-2-pyrrolidone (NMP), and N-cyclohexyl-2-pyrrolidone (CHP) binary and ternary liquid mixtures with methanol are reported at 298.15 K and 0.1 MPa over the full composition range. Excess and mixing properties derived from the experimental ones were correlated using Redlich−Kister (RK) equation, for binary mixtures, and Cibulka (C) equation, for ternary ones. Density Functional Theory (DFT) was also used to analyze structural and energetic features of cyclic lactams in gas phase and methanol solution. Results show the formation of H-bonding and dipolar interactions between cyclic amides and methanol, although these are weakened when a third component is added to the binary mixture, thus decreasing remarkably the values of ternary properties in comparison with binary ones and leading to the weakening of the binary blends’ intermolecular interactions. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900822e [article] Thermophysical properties of binary and ternary mixtures containing lactams and methanol [texte imprimé] / María J. Dávila, Auteur ; Santiago Aparicio, Auteur ; Rafael Alcalde, Auteur . - 2010 . - pp. 10065–10076. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 22 (Novembre 2009) . - pp. 10065–10076 Mots-clés : Binary  mixtures  Ternary  mixtures  Lactams  Methanol Résumé : Thermophysical properties of 2-pyrrolidone (PYR), N-methyl-2-pyrrolidone (NMP), and N-cyclohexyl-2-pyrrolidone (CHP) binary and ternary liquid mixtures with methanol are reported at 298.15 K and 0.1 MPa over the full composition range. Excess and mixing properties derived from the experimental ones were correlated using Redlich−Kister (RK) equation, for binary mixtures, and Cibulka (C) equation, for ternary ones. Density Functional Theory (DFT) was also used to analyze structural and energetic features of cyclic lactams in gas phase and methanol solution. Results show the formation of H-bonding and dipolar interactions between cyclic amides and methanol, although these are weakened when a third component is added to the binary mixture, thus decreasing remarkably the values of ternary properties in comparison with binary ones and leading to the weakening of the binary blends’ intermolecular interactions. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900822e