Documents disponibles écrits par cet auteur

Optimized binary interaction parameters for VLE calculations of natural gas mixtures via cubic and molecular - based equations of state / Mert Atilhan in Industrial & engineering chemistry research, Vol. 51 N° 28 (Juillet 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 28 (Juillet 2012) . - pp. 9687-9699 Titre : Optimized binary interaction parameters for VLE calculations of natural gas mixtures via cubic and molecular - based equations of state Type de document : texte imprimé Auteurs : Mert Atilhan, Auteur ; Santiago Aparicio, Auteur ; Kenneth R. Hall, Auteur Année de publication : 2012 Article en page(s) : pp. 9687-9699 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Thermodynamic  properties  Equations  of  state  Gas  mixture  Natural  gas  Interaction  parameter Résumé : The objective of this study is to analyze the performance of a selected collection of equations of state (EOS) for the prediction of vapor-liquid equilibrium of the components of a typical natural gas mixture. In this work, 13 biparametric, triparametric, and tetraparametric, widely used simple-cubic-type EOS and three complex, but state-of-the-art, molecular-based EOS are used. A simple, one-fluid-based mixing rule was applied for the extension to mixtures of the models. Binary interaction parameters for the different equations were calculated by correlation of available binary vapor―liquid equilibria data in the experimental literature, in wide temperature―pressure ranges, for the key binary systems relevant to natural gases. The results allow one to infer the performance of the different EOS commonly used for phase equilibria analysis in the natural gas industry, and to study how the different complexity of the studied EOS does (or does not) lead to an improvement in the quality of the predictions. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26163306 [article] Optimized binary interaction parameters for VLE calculations of natural gas mixtures via cubic and molecular - based equations of state [texte imprimé] / Mert Atilhan, Auteur ; Santiago Aparicio, Auteur ; Kenneth R. Hall, Auteur . - 2012 . - pp. 9687-9699. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 28 (Juillet 2012) . - pp. 9687-9699 Mots-clés : Thermodynamic  properties  Equations  of  state  Gas  mixture  Natural  gas  Interaction  parameter Résumé : The objective of this study is to analyze the performance of a selected collection of equations of state (EOS) for the prediction of vapor-liquid equilibrium of the components of a typical natural gas mixture. In this work, 13 biparametric, triparametric, and tetraparametric, widely used simple-cubic-type EOS and three complex, but state-of-the-art, molecular-based EOS are used. A simple, one-fluid-based mixing rule was applied for the extension to mixtures of the models. Binary interaction parameters for the different equations were calculated by correlation of available binary vapor―liquid equilibria data in the experimental literature, in wide temperature―pressure ranges, for the key binary systems relevant to natural gases. The results allow one to infer the performance of the different EOS commonly used for phase equilibria analysis in the natural gas industry, and to study how the different complexity of the studied EOS does (or does not) lead to an improvement in the quality of the predictions. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26163306

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

Thermophysical properties of pure ionic liquids / Santiago Aparicio in Industrial & engineering chemistry research, Vol. 49 N° 20 (Octobre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 20 (Octobre 2010) . - pp. 9580–9595 Titre : Thermophysical properties of pure ionic liquids : Review of present situation Type de document : texte imprimé Auteurs : Santiago Aparicio, Auteur ; Mert Atilhan, Auteur ; Ferdi Karadas, Auteur Année de publication : 2011 Article en page(s) : pp. 9580–9595 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Ionic  liquids Résumé : The large collection of thermophysical properties data for liquids available in the open literature is analyzed, describing its importance for industrial purposes. Although there has been a boom of thermophysical properties measurements for these fluids in the past decade, the reported analysis shows that studies have been centered on a limited number of fluids, whereas data collection for the new family ionic liquids is lacking. Measurements have been performed for limited temperature ranges, and pressure effects on the properties are extremely scarce in the literature; remarkable differences among data from different literature sources are reported. The need of sample purity quantification is analyzed together with the strong effect of these impurities on thermophysical properties. Available predictive models for the studied properties are analyzed together with the quality of their predictions. The main conclusion of this review is to point out the need of further systematic thermophysical studies, including for new environmentally friendly ionic liquids, carried out with interlaboratory comparisons, which allow the development of reference data sets. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101441s [article] Thermophysical properties of pure ionic liquids : Review of present situation [texte imprimé] / Santiago Aparicio, Auteur ; Mert Atilhan, Auteur ; Ferdi Karadas, Auteur . - 2011 . - pp. 9580–9595. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 20 (Octobre 2010) . - pp. 9580–9595 Mots-clés : Ionic  liquids Résumé : The large collection of thermophysical properties data for liquids available in the open literature is analyzed, describing its importance for industrial purposes. Although there has been a boom of thermophysical properties measurements for these fluids in the past decade, the reported analysis shows that studies have been centered on a limited number of fluids, whereas data collection for the new family ionic liquids is lacking. Measurements have been performed for limited temperature ranges, and pressure effects on the properties are extremely scarce in the literature; remarkable differences among data from different literature sources are reported. The need of sample purity quantification is analyzed together with the strong effect of these impurities on thermophysical properties. Available predictive models for the studied properties are analyzed together with the quality of their predictions. The main conclusion of this review is to point out the need of further systematic thermophysical studies, including for new environmentally friendly ionic liquids, carried out with interlaboratory comparisons, which allow the development of reference data sets. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101441s