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Modeling of the thermodynamics of the acetic acid−water mixture using the cubic-plus-association equation of state / Martin P. Breil in Industrial & engineering chemistry research, Vol. 50 N° 9 (Mai 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 9 (Mai 2011) . - pp. 5795–5805 Titre : Modeling of the thermodynamics of the acetic acid−water mixture using the cubic-plus-association equation of state Type de document : texte imprimé Auteurs : Martin P. Breil, Auteur ; Georgios M. Kontogeorgis, Auteur ; Paul K. Behrens, Auteur Année de publication : 2011 Article en page(s) : pp. 5795–5805 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Thermodynamics  Acetic  acid Résumé : The cubic-plus-association (CPA) equation of state is applied in this work to mixtures containing acetic acid and water. A previously developed modification of the model, the so-called CPA-Huron−Vidal (CPA-HV), is used. New CPA parameters have been estimated based on the vapor pressure, liquid density, enthalpy of vaporization, and vapor-phase compressibility factor data. The CPA-HV parameters have been fitted to, among others, experimental vapor compressibility factor data and experimental relative volatility data at different temperature ranges. The purpose of the work was to investigate whether the CPA-HV model can describe the vapor−liquid equilibrium for acetic acid−water over a temperature range of 200 K and at the same time represent the behavior of pure acetic acid and acetic acid−water mixtures with respect to enthalpies of vaporization and compressibility factors. It is shown that satisfactory results are overall obtained, but if an excellent match is needed over the whole temperature range, then different interaction parameters need to be used at the various temperature ranges. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie102105r [article] Modeling of the thermodynamics of the acetic acid−water mixture using the cubic-plus-association equation of state [texte imprimé] / Martin P. Breil, Auteur ; Georgios M. Kontogeorgis, Auteur ; Paul K. Behrens, Auteur . - 2011 . - pp. 5795–5805. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 9 (Mai 2011) . - pp. 5795–5805 Mots-clés : Thermodynamics  Acetic  acid Résumé : The cubic-plus-association (CPA) equation of state is applied in this work to mixtures containing acetic acid and water. A previously developed modification of the model, the so-called CPA-Huron−Vidal (CPA-HV), is used. New CPA parameters have been estimated based on the vapor pressure, liquid density, enthalpy of vaporization, and vapor-phase compressibility factor data. The CPA-HV parameters have been fitted to, among others, experimental vapor compressibility factor data and experimental relative volatility data at different temperature ranges. The purpose of the work was to investigate whether the CPA-HV model can describe the vapor−liquid equilibrium for acetic acid−water over a temperature range of 200 K and at the same time represent the behavior of pure acetic acid and acetic acid−water mixtures with respect to enthalpies of vaporization and compressibility factors. It is shown that satisfactory results are overall obtained, but if an excellent match is needed over the whole temperature range, then different interaction parameters need to be used at the various temperature ranges. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie102105r

Phase equilibria of mixtures containing glycol and n-alkane / Waheed Afzal in Industrial & engineering chemistry research, Vol. 48 N° 24 (Décembre 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 24 (Décembre 2009) . - pp. 11202–11210 Titre : Phase equilibria of mixtures containing glycol and n-alkane : experimental study of infinite dilution activity coefficients and modeling using the cubic-plus-association equation of state Type de document : texte imprimé Auteurs : Waheed Afzal, Auteur ; Martin P. Breil, Auteur ; Pascal Théveneau, Auteur Année de publication : 2010 Article en page(s) : pp. 11202–11210 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Phase--Equilibria--Mixtures--Containing--Glycol--n-Alkane--Experimental--Infinite--Dilution  Activity--Coefficients--Modeling  Using--Cubic-Plus-Association--Equation--State Résumé : In this work, we report the infinite dilution activity coefficients for four n-alkanes (n-pentane, n-hexane, n-heptane, and n-octane) in monoethylene glycol in the temperature range from 298 to 334 K and at atmospheric pressure. Experimental data were measured using a previously described inert gas stripping technique. The new experimental data are compared with the literature data whenever possible. The experimental infinite dilution activity coefficients of several alkanes from n-pentane to n-hexadecane in monoethylene glycol, diethylene glycol, triethylene glycol, and tetraethylene glycol previously reported in the literature, along with the data measured in this work have been modeled using the cubic-plus-association (CPA) equation of state (EoS). Satisfactory results have been obtained using temperature-independent interaction parameters. Useful remarks are presented about the application of infinite dilution activity coefficient data for estimating binary interaction parameters of the CPA EoS for the description of whole vapor−liquid equilibria. Furthermore, the variation in the values of the interaction parameters is discussed for different glycol systems. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900856q [article] Phase equilibria of mixtures containing glycol and n-alkane : experimental study of infinite dilution activity coefficients and modeling using the cubic-plus-association equation of state [texte imprimé] / Waheed Afzal, Auteur ; Martin P. Breil, Auteur ; Pascal Théveneau, Auteur . - 2010 . - pp. 11202–11210. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 24 (Décembre 2009) . - pp. 11202–11210 Mots-clés : Phase--Equilibria--Mixtures--Containing--Glycol--n-Alkane--Experimental--Infinite--Dilution  Activity--Coefficients--Modeling  Using--Cubic-Plus-Association--Equation--State Résumé : In this work, we report the infinite dilution activity coefficients for four n-alkanes (n-pentane, n-hexane, n-heptane, and n-octane) in monoethylene glycol in the temperature range from 298 to 334 K and at atmospheric pressure. Experimental data were measured using a previously described inert gas stripping technique. The new experimental data are compared with the literature data whenever possible. The experimental infinite dilution activity coefficients of several alkanes from n-pentane to n-hexadecane in monoethylene glycol, diethylene glycol, triethylene glycol, and tetraethylene glycol previously reported in the literature, along with the data measured in this work have been modeled using the cubic-plus-association (CPA) equation of state (EoS). Satisfactory results have been obtained using temperature-independent interaction parameters. Useful remarks are presented about the application of infinite dilution activity coefficient data for estimating binary interaction parameters of the CPA EoS for the description of whole vapor−liquid equilibria. Furthermore, the variation in the values of the interaction parameters is discussed for different glycol systems. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900856q

Phase equilibria of mixtures containing glycol and n-alkane / Waheed Afzal in Industrial & engineering chemistry research, Vol. 48 N° 24 (Décembre 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 24 (Décembre 2009) . - pp. 11202–11210 Titre : Phase equilibria of mixtures containing glycol and n-alkane : experimental study of infinite dilution activity coefficients and modeling using the cubic-plus-association equation of state Type de document : texte imprimé Auteurs : Waheed Afzal, Auteur ; Martin P. Breil, Auteur ; Pascal Théveneau, Auteur Année de publication : 2010 Article en page(s) : pp. 11202–11210 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Infinite  dilution  activity  coefficients  n-alkanes  Cubic-plus-association  equation Résumé : In this work, we report the infinite dilution activity coefficients for four n-alkanes (n-pentane, n-hexane, n-heptane, and n-octane) in monoethylene glycol in the temperature range from 298 to 334 K and at atmospheric pressure. Experimental data were measured using a previously described inert gas stripping technique. The new experimental data are compared with the literature data whenever possible. The experimental infinite dilution activity coefficients of several alkanes from n-pentane to n-hexadecane in monoethylene glycol, diethylene glycol, triethylene glycol, and tetraethylene glycol previously reported in the literature, along with the data measured in this work have been modeled using the cubic-plus-association (CPA) equation of state (EoS). Satisfactory results have been obtained using temperature-independent interaction parameters. Useful remarks are presented about the application of infinite dilution activity coefficient data for estimating binary interaction parameters of the CPA EoS for the description of whole vapor−liquid equilibria. Furthermore, the variation in the values of the interaction parameters is discussed for different glycol systems. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900856q [article] Phase equilibria of mixtures containing glycol and n-alkane : experimental study of infinite dilution activity coefficients and modeling using the cubic-plus-association equation of state [texte imprimé] / Waheed Afzal, Auteur ; Martin P. Breil, Auteur ; Pascal Théveneau, Auteur . - 2010 . - pp. 11202–11210. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 24 (Décembre 2009) . - pp. 11202–11210 Mots-clés : Infinite  dilution  activity  coefficients  n-alkanes  Cubic-plus-association  equation Résumé : In this work, we report the infinite dilution activity coefficients for four n-alkanes (n-pentane, n-hexane, n-heptane, and n-octane) in monoethylene glycol in the temperature range from 298 to 334 K and at atmospheric pressure. Experimental data were measured using a previously described inert gas stripping technique. The new experimental data are compared with the literature data whenever possible. The experimental infinite dilution activity coefficients of several alkanes from n-pentane to n-hexadecane in monoethylene glycol, diethylene glycol, triethylene glycol, and tetraethylene glycol previously reported in the literature, along with the data measured in this work have been modeled using the cubic-plus-association (CPA) equation of state (EoS). Satisfactory results have been obtained using temperature-independent interaction parameters. Useful remarks are presented about the application of infinite dilution activity coefficient data for estimating binary interaction parameters of the CPA EoS for the description of whole vapor−liquid equilibria. Furthermore, the variation in the values of the interaction parameters is discussed for different glycol systems. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900856q

Phase equilibria of mixtures containing organic sulfur species (OSS) and water / hydrocarbons / Javeed A. Awan in Industrial & engineering chemistry research, Vol. 49 N° 24 (Décembre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 24 (Décembre 2010) . - pp. 12718–12725 Titre : Phase equilibria of mixtures containing organic sulfur species (OSS) and water / hydrocarbons : VLE measurements and modeling using the cubic - plus - association equation of state Type de document : texte imprimé Auteurs : Javeed A. Awan, Auteur ; Ioannis Tsivintzelis, Auteur ; Martin P. Breil, Auteur Année de publication : 2011 Article en page(s) : pp. 12718–12725 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Organic  sulfur  Hydrocarbons Résumé : We report new vapor−liquid equilibrium (VLE) data for dimethyl sulfide (DMS) in pure water, performed at three temperatures (303, 330, and 362 K) in the 1−8 MPa pressure range. The total system pressure was maintained introducing CH4. The inlet mole fraction of DMS was the same in all experiments, around 1.5 × 10−3 in the liquid phase. A “static-analytic” method was used for performing all of the measurements. The objective is to provide experimental VLE data for the dimethyl sulfide + CH4 + water system, for which no data are available in the open literature. These data will allow industry to model sulfur emissions. The new VLE data as well as the VLE data of some binary systems from the literature containing organic sulfur species + hydrocarbon, organic sulfur species + water, and some ternary systems containing organic sulfur species in hydrocarbons and water have been modeled successfully with the cubic-plus-association (CPA) equation of state. Useful remarks are presented about the application of Henry’s constant values to estimate binary interaction parameters of the CPA EoS for the description of whole vapor−liquid equilibria. The results using CPA EoS show that the cross association interactions in the methyl mercaptan + water system and ethyl mercaptan + water system should be considered. In aqueous mixtures of higher mercaptans, the consideration of such interactions does not improve the calculations, indicating that they are rather weak. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101470b [article] Phase equilibria of mixtures containing organic sulfur species (OSS) and water / hydrocarbons : VLE measurements and modeling using the cubic - plus - association equation of state [texte imprimé] / Javeed A. Awan, Auteur ; Ioannis Tsivintzelis, Auteur ; Martin P. Breil, Auteur . - 2011 . - pp. 12718–12725. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 24 (Décembre 2010) . - pp. 12718–12725 Mots-clés : Organic  sulfur  Hydrocarbons Résumé : We report new vapor−liquid equilibrium (VLE) data for dimethyl sulfide (DMS) in pure water, performed at three temperatures (303, 330, and 362 K) in the 1−8 MPa pressure range. The total system pressure was maintained introducing CH4. The inlet mole fraction of DMS was the same in all experiments, around 1.5 × 10−3 in the liquid phase. A “static-analytic” method was used for performing all of the measurements. The objective is to provide experimental VLE data for the dimethyl sulfide + CH4 + water system, for which no data are available in the open literature. These data will allow industry to model sulfur emissions. The new VLE data as well as the VLE data of some binary systems from the literature containing organic sulfur species + hydrocarbon, organic sulfur species + water, and some ternary systems containing organic sulfur species in hydrocarbons and water have been modeled successfully with the cubic-plus-association (CPA) equation of state. Useful remarks are presented about the application of Henry’s constant values to estimate binary interaction parameters of the CPA EoS for the description of whole vapor−liquid equilibria. The results using CPA EoS show that the cross association interactions in the methyl mercaptan + water system and ethyl mercaptan + water system should be considered. In aqueous mixtures of higher mercaptans, the consideration of such interactions does not improve the calculations, indicating that they are rather weak. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101470b

Thermodynamic modeling of several aqueous alkanol solutions containing amino acids with the perturbed-chain statistical associated fluid theory equation of state / Luísa A. Ferreira in Industrial & engineering chemistry research, Vol. 48 N° 11 (Juin 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 11 (Juin 2009) . - pp. 5498–5505 Titre : Thermodynamic modeling of several aqueous alkanol solutions containing amino acids with the perturbed-chain statistical associated fluid theory equation of state Type de document : texte imprimé Auteurs : Luísa A. Ferreira, Auteur ; Martin P. Breil, Auteur ; Simao P. Pinho, Auteur Année de publication : 2009 Article en page(s) : pp. 5498–5505 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : EoS  Amino  acids  Aqueous  solutions  Solubility Résumé : The perturbed-chain statistical associated fluid theory EoS was applied to model the solubilities of glycine, dl-alanine, l-serine, l-threonine, and l-isoleucine in pure water, pure alcohols (ethanol, 1-propanol, and 2-propanol) and in mixed solvent systems. Three pure component nonassociating parameters for the amino acids were fitted to the densities, activity and osmotic coefficients, vapor pressures, and water activity of their aqueous solutions. The solubilities of amino acids in pure and mixed solvent systems were calculated on the basis of the phase equilibrium conditions for a pure solid and a fluid phase. The hypothetical melting properties of each amino acid were fitted, to accurately correlate the solubilities in pure water. Only one temperature independent binary parameter is required for each amino acid/solvent pair. The model can accurately describe the solubility of the amino acids in water, but the correlation for the solubility in pure alcohols was not so satisfactory. The solubility in mixed solvents (ternary systems) was predicted on the basis of the modeling of the solubility in pure solvents, without any additional fitting of the parameters, and the results achieved were reasonable. Fitting the binary parameter for the pair amino acid/alcohol not to the solubility in pure alcohol, but to the solubility in the mixed solvent system, the description of the solubility in the mixed solvent systems was clearly improved and the results were in fair agreement with the experimental data for all mixture compositions. The results showed a global root-mean-square deviation in mole fraction of 0.0032 for correlation and 0.0070 for prediction. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie801567w [article] Thermodynamic modeling of several aqueous alkanol solutions containing amino acids with the perturbed-chain statistical associated fluid theory equation of state [texte imprimé] / Luísa A. Ferreira, Auteur ; Martin P. Breil, Auteur ; Simao P. Pinho, Auteur . - 2009 . - pp. 5498–5505. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 11 (Juin 2009) . - pp. 5498–5505 Mots-clés : EoS  Amino  acids  Aqueous  solutions  Solubility Résumé : The perturbed-chain statistical associated fluid theory EoS was applied to model the solubilities of glycine, dl-alanine, l-serine, l-threonine, and l-isoleucine in pure water, pure alcohols (ethanol, 1-propanol, and 2-propanol) and in mixed solvent systems. Three pure component nonassociating parameters for the amino acids were fitted to the densities, activity and osmotic coefficients, vapor pressures, and water activity of their aqueous solutions. The solubilities of amino acids in pure and mixed solvent systems were calculated on the basis of the phase equilibrium conditions for a pure solid and a fluid phase. The hypothetical melting properties of each amino acid were fitted, to accurately correlate the solubilities in pure water. Only one temperature independent binary parameter is required for each amino acid/solvent pair. The model can accurately describe the solubility of the amino acids in water, but the correlation for the solubility in pure alcohols was not so satisfactory. The solubility in mixed solvents (ternary systems) was predicted on the basis of the modeling of the solubility in pure solvents, without any additional fitting of the parameters, and the results achieved were reasonable. Fitting the binary parameter for the pair amino acid/alcohol not to the solubility in pure alcohol, but to the solubility in the mixed solvent system, the description of the solubility in the mixed solvent systems was clearly improved and the results were in fair agreement with the experimental data for all mixture compositions. The results showed a global root-mean-square deviation in mole fraction of 0.0032 for correlation and 0.0070 for prediction. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie801567w

Thermodynamics of triethylene glycol and tetraethylene glycol containing systems described by the cubic-plus-association equation of state / Martin P. Breil in Industrial & engineering chemistry research, Vol. 48 N° 11 (Juin 2009) 

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