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Application of a new lattice-fluid equation of state based on chemical-association theory for polymer systems / Xiaochun Xu in Industrial & engineering chemistry research, Vol. 48 N° 16 (Août 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 16 (Août 2009) . - pp. 7828–7837 Titre : Application of a new lattice-fluid equation of state based on chemical-association theory for polymer systems Type de document : texte imprimé Auteurs : Xiaochun Xu, Auteur ; Changjun Peng, Auteur ; Guiping Cao, Auteur Année de publication : 2009 Article en page(s) : pp. 7828–7837 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Lattice-fluid  equation  of  state  Fluid  systems  Ionic  liquid  systems Résumé : In our previous work, a new lattice-fluid equation of state (LF-EoS) was developed and successfully applied to normal fluid systems and ionic liquid systems. In this work, this LF-EoS is further extended to describe thermodynamic properties of polymer systems. First, the model parameters for polymers were determined by fitting experimental pVT data of polymers over a wide temperature and pressure range. Then, the LF-EoS was applied for calculating vapor−liquid equilibrium (VLE) of polymer−solvent systems using one adjustable binary parameter κ12. The solubility of gas in polymer can be calculated up to a high pressure. Moreover, a new parameter Cr was introduced to describe the effect of composition of mixtures on chain length parameter r, and several typical liquid−liquid equilibrium behaviors of polymer solutions can be successfully reproduced. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900676n [article] Application of a new lattice-fluid equation of state based on chemical-association theory for polymer systems [texte imprimé] / Xiaochun Xu, Auteur ; Changjun Peng, Auteur ; Guiping Cao, Auteur . - 2009 . - pp. 7828–7837. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 16 (Août 2009) . - pp. 7828–7837 Mots-clés : Lattice-fluid  equation  of  state  Fluid  systems  Ionic  liquid  systems Résumé : In our previous work, a new lattice-fluid equation of state (LF-EoS) was developed and successfully applied to normal fluid systems and ionic liquid systems. In this work, this LF-EoS is further extended to describe thermodynamic properties of polymer systems. First, the model parameters for polymers were determined by fitting experimental pVT data of polymers over a wide temperature and pressure range. Then, the LF-EoS was applied for calculating vapor−liquid equilibrium (VLE) of polymer−solvent systems using one adjustable binary parameter κ12. The solubility of gas in polymer can be calculated up to a high pressure. Moreover, a new parameter Cr was introduced to describe the effect of composition of mixtures on chain length parameter r, and several typical liquid−liquid equilibrium behaviors of polymer solutions can be successfully reproduced. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900676n

Modeling of the thermodynamic properties of aqueous ionic liquid solutions with an equation of state for square-well chain fluid with variable range / Jinglong Li in Industrial & engineering chemistry research, Vol. 50 N° 11 (Juin 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 11 (Juin 2011) . - pp. 7027-7040 Titre : Modeling of the thermodynamic properties of aqueous ionic liquid solutions with an equation of state for square-well chain fluid with variable range Type de document : texte imprimé Auteurs : Jinglong Li, Auteur ; Changchun He, Auteur ; Changjun Peng, Auteur Année de publication : 2011 Article en page(s) : pp. 7027-7040 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Equations  of  state  Ionic  liquid  Thermodynamic  properties  Modeling Résumé : A new thermodynamic model based on an equation of state for square-well chain fluid with variable range (SWCF-VR) is proposed to describe the thermodynamic properties of aqueous solutions of ionic liquids. In this approach the electrostatic interactions are characterized via the mean spherical approximation and the ionic associations between the cations and anions of the ionic liquid are considered through the shield-sticky approach. The liquid densities, osmotic coefficients, and vapor pressures of aqueous solutions ofnine ionic liquids (ILs) containing [Cxmim] [Br] (x=2,...,6), [C4mim] [BF4] and [Cxmim] [MSO4] (x= 1, 3, 4) have been modeled with the new model. Two ionic parameters for each anion and three for each cation of the ionic liquids were adjusted to experimental liquid densities and osmotic coefficients, and the corresponding average deviations are only 0.87% and 2.49%, respectively. Using the same ionic parameters, the vapor pressures of ionic liquid solutions are accurately predicted. The predicted equilibrium constants of the ionic association between the cations and anions of ILs in water were consistent with experimental observations. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24199921 [article] Modeling of the thermodynamic properties of aqueous ionic liquid solutions with an equation of state for square-well chain fluid with variable range [texte imprimé] / Jinglong Li, Auteur ; Changchun He, Auteur ; Changjun Peng, Auteur . - 2011 . - pp. 7027-7040. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 11 (Juin 2011) . - pp. 7027-7040 Mots-clés : Equations  of  state  Ionic  liquid  Thermodynamic  properties  Modeling Résumé : A new thermodynamic model based on an equation of state for square-well chain fluid with variable range (SWCF-VR) is proposed to describe the thermodynamic properties of aqueous solutions of ionic liquids. In this approach the electrostatic interactions are characterized via the mean spherical approximation and the ionic associations between the cations and anions of the ionic liquid are considered through the shield-sticky approach. The liquid densities, osmotic coefficients, and vapor pressures of aqueous solutions ofnine ionic liquids (ILs) containing [Cxmim] [Br] (x=2,...,6), [C4mim] [BF4] and [Cxmim] [MSO4] (x= 1, 3, 4) have been modeled with the new model. Two ionic parameters for each anion and three for each cation of the ionic liquids were adjusted to experimental liquid densities and osmotic coefficients, and the corresponding average deviations are only 0.87% and 2.49%, respectively. Using the same ionic parameters, the vapor pressures of ionic liquid solutions are accurately predicted. The predicted equilibrium constants of the ionic association between the cations and anions of ILs in water were consistent with experimental observations. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24199921

Modeling pVT properties and phase equilibria for systems containing ionic liquids using a new lattice-fluid equation of state / Xiaochun Xu 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. 11189–11201 Titre : Modeling pVT properties and phase equilibria for systems containing ionic liquids using a new lattice-fluid equation of state Type de document : texte imprimé Auteurs : Xiaochun Xu, Auteur ; Changjun Peng, Auteur ; Honglai Liu, Auteur Année de publication : 2010 Article en page(s) : pp. 11189–11201 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Modeling--pVT--Properties--Phase  Equilibria--Systems--Containing--Ionic--Liquids  Using--Lattice-Fluid--Equation Résumé : The cations or anions of ionic liquids (ILs) usually have long alkyl chains or chainlike structures. Therefore, ILs can be reasonably considered as fluids containing neutral chainlike molecules. Lattice-based molecular thermodynamic models generally used for polymer systems can be applied to describe the thermodynamic properties and phase behavior of IL systems. In our previous work, a new lattice-fluid equation of state (LF EoS) was developed and successfully applied to normal fluid systems (Xu et al., Fluid Phase Equilib. 2008, 265, 112.). In this work, this LF EoS is further extended to model the pVT properties and phase equilibria of IL systems. The molecular parameters of ILs in this EoS were determined by correlating the experimental pVT data of pure ILs. It is shown that the pVT behavior of IL mixtures can be fairly well predicted by these parameters. The vapor−liquid equilibria (VLE) of binary IL−solvent systems were calculated by using an adjustable binary parameter, κ12. For liquid−liquid equilibria (LLE) of binary IL systems, a parameter Cr describing the effect of the mixture composition on the chain-length parameter r is further used, and satisfactory correlation is obtained. The upper critical solution temperature (UCST) can be predicted successfully. Moreover, the EoS reproduces the solubility data for carbon dioxide (CO2) in various ILs covering a wide range of pressures (0−100 MPa), and it describes the global behavior of trifluoromethane (CHF3) and IL mixtures. The results reveal that the LF EoS is well-suited for the calculation or prediction of the thermodynamic properties of systems containing ILs. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9011722 [article] Modeling pVT properties and phase equilibria for systems containing ionic liquids using a new lattice-fluid equation of state [texte imprimé] / Xiaochun Xu, Auteur ; Changjun Peng, Auteur ; Honglai Liu, Auteur . - 2010 . - pp. 11189–11201. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 24 (Décembre 2009) . - pp. 11189–11201 Mots-clés : Modeling--pVT--Properties--Phase  Equilibria--Systems--Containing--Ionic--Liquids  Using--Lattice-Fluid--Equation Résumé : The cations or anions of ionic liquids (ILs) usually have long alkyl chains or chainlike structures. Therefore, ILs can be reasonably considered as fluids containing neutral chainlike molecules. Lattice-based molecular thermodynamic models generally used for polymer systems can be applied to describe the thermodynamic properties and phase behavior of IL systems. In our previous work, a new lattice-fluid equation of state (LF EoS) was developed and successfully applied to normal fluid systems (Xu et al., Fluid Phase Equilib. 2008, 265, 112.). In this work, this LF EoS is further extended to model the pVT properties and phase equilibria of IL systems. The molecular parameters of ILs in this EoS were determined by correlating the experimental pVT data of pure ILs. It is shown that the pVT behavior of IL mixtures can be fairly well predicted by these parameters. The vapor−liquid equilibria (VLE) of binary IL−solvent systems were calculated by using an adjustable binary parameter, κ12. For liquid−liquid equilibria (LLE) of binary IL systems, a parameter Cr describing the effect of the mixture composition on the chain-length parameter r is further used, and satisfactory correlation is obtained. The upper critical solution temperature (UCST) can be predicted successfully. Moreover, the EoS reproduces the solubility data for carbon dioxide (CO2) in various ILs covering a wide range of pressures (0−100 MPa), and it describes the global behavior of trifluoromethane (CHF3) and IL mixtures. The results reveal that the LF EoS is well-suited for the calculation or prediction of the thermodynamic properties of systems containing ILs. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9011722

Modeling pVT properties and phase equilibria for systems containing ionic liquids using a new lattice-fluid equation of state / Xiaochun Xu 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. 11189–11201 Titre : Modeling pVT properties and phase equilibria for systems containing ionic liquids using a new lattice-fluid equation of state Type de document : texte imprimé Auteurs : Xiaochun Xu, Auteur ; Changjun Peng, Auteur ; Honglai Liu, Auteur Année de publication : 2010 Article en page(s) : pp. 11189–11201 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Ionic  liquids  Chainlike  structures Résumé : The cations or anions of ionic liquids (ILs) usually have long alkyl chains or chainlike structures. Therefore, ILs can be reasonably considered as fluids containing neutral chainlike molecules. Lattice-based molecular thermodynamic models generally used for polymer systems can be applied to describe the thermodynamic properties and phase behavior of IL systems. In our previous work, a new lattice-fluid equation of state (LF EoS) was developed and successfully applied to normal fluid systems (Xu et al., Fluid Phase Equilib. 2008, 265, 112.). In this work, this LF EoS is further extended to model the pVT properties and phase equilibria of IL systems. The molecular parameters of ILs in this EoS were determined by correlating the experimental pVT data of pure ILs. It is shown that the pVT behavior of IL mixtures can be fairly well predicted by these parameters. The vapor−liquid equilibria (VLE) of binary IL−solvent systems were calculated by using an adjustable binary parameter, κ12. For liquid−liquid equilibria (LLE) of binary IL systems, a parameter Cr describing the effect of the mixture composition on the chain-length parameter r is further used, and satisfactory correlation is obtained. The upper critical solution temperature (UCST) can be predicted successfully. Moreover, the EoS reproduces the solubility data for carbon dioxide (CO2) in various ILs covering a wide range of pressures (0−100 MPa), and it describes the global behavior of trifluoromethane (CHF3) and IL mixtures. The results reveal that the LF EoS is well-suited for the calculation or prediction of the thermodynamic properties of systems containing ILs. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9011722 [article] Modeling pVT properties and phase equilibria for systems containing ionic liquids using a new lattice-fluid equation of state [texte imprimé] / Xiaochun Xu, Auteur ; Changjun Peng, Auteur ; Honglai Liu, Auteur . - 2010 . - pp. 11189–11201. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 24 (Décembre 2009) . - pp. 11189–11201 Mots-clés : Ionic  liquids  Chainlike  structures Résumé : The cations or anions of ionic liquids (ILs) usually have long alkyl chains or chainlike structures. Therefore, ILs can be reasonably considered as fluids containing neutral chainlike molecules. Lattice-based molecular thermodynamic models generally used for polymer systems can be applied to describe the thermodynamic properties and phase behavior of IL systems. In our previous work, a new lattice-fluid equation of state (LF EoS) was developed and successfully applied to normal fluid systems (Xu et al., Fluid Phase Equilib. 2008, 265, 112.). In this work, this LF EoS is further extended to model the pVT properties and phase equilibria of IL systems. The molecular parameters of ILs in this EoS were determined by correlating the experimental pVT data of pure ILs. It is shown that the pVT behavior of IL mixtures can be fairly well predicted by these parameters. The vapor−liquid equilibria (VLE) of binary IL−solvent systems were calculated by using an adjustable binary parameter, κ12. For liquid−liquid equilibria (LLE) of binary IL systems, a parameter Cr describing the effect of the mixture composition on the chain-length parameter r is further used, and satisfactory correlation is obtained. The upper critical solution temperature (UCST) can be predicted successfully. Moreover, the EoS reproduces the solubility data for carbon dioxide (CO2) in various ILs covering a wide range of pressures (0−100 MPa), and it describes the global behavior of trifluoromethane (CHF3) and IL mixtures. The results reveal that the LF EoS is well-suited for the calculation or prediction of the thermodynamic properties of systems containing ILs. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9011722

Molecular thermodynamic model of multicomponent chainlike fluid mixtures based on a Lattice model / Qin Xin in Industrial & engineering chemistry research, Vol. 47 N° 23 (Décembre 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 N° 23 (Décembre 2008) . - p. 9678–9686 Titre : Molecular thermodynamic model of multicomponent chainlike fluid mixtures based on a Lattice model Type de document : texte imprimé Auteurs : Qin Xin, Auteur ; Changjun Peng, Auteur ; Honglai Liu, Auteur Année de publication : 2009 Article en page(s) : p. 9678–9686 Note générale : Chemistry engineering Langues : Anglais (eng) Mots-clés : Thermodynamic  Fluid  mixtures  Lattice  model Résumé : The molecular thermodynamic model of polymer solutions based on a close-packed lattice model presented in a previous work has been generally extended to multicomponent chainlike fluid mixtures. The Helmholtz function of mixing contains three terms, i.e., the contribution of athermal mixing of polymer chains, which is calculated by Guggenheim’s theory; the contribution of nearest-neighbor interactions between monomers, which is calculated by Yang et al.’s model of the Helmholtz function of mixing for a multicomponent Ising lattice; and the contribution of the formation of polymer chains from monomers, which is obtained according to the sticky-point theory of Cummings, Zhou, and Stell. The liquid−liquid phase equilibria of ternary chainlike mixtures predicted by this model are in good agreement with Monte Carlo simulation results and superior to the results calculated by Flory−Huggins (FH) theory and revised Freed theory (RFT) obviously. This model not only can describe types 1−3 phase separations of Treybal classification satisfactorily, but can also correlate well the coexistence curves of binary polymer blends systems with an upper critical solution temperature (UCST) or a lower critical solution temperature (LCST). Meanwhile, model parameters correlated from the binary system can be further extended to predict the corresponding liquid−liquid equilibrium of ternary mixtures, including systems of ionic liquids. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800924r [article] Molecular thermodynamic model of multicomponent chainlike fluid mixtures based on a Lattice model [texte imprimé] / Qin Xin, Auteur ; Changjun Peng, Auteur ; Honglai Liu, Auteur . - 2009 . - p. 9678–9686. Chemistry engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 N° 23 (Décembre 2008) . - p. 9678–9686 Mots-clés : Thermodynamic  Fluid  mixtures  Lattice  model Résumé : The molecular thermodynamic model of polymer solutions based on a close-packed lattice model presented in a previous work has been generally extended to multicomponent chainlike fluid mixtures. The Helmholtz function of mixing contains three terms, i.e., the contribution of athermal mixing of polymer chains, which is calculated by Guggenheim’s theory; the contribution of nearest-neighbor interactions between monomers, which is calculated by Yang et al.’s model of the Helmholtz function of mixing for a multicomponent Ising lattice; and the contribution of the formation of polymer chains from monomers, which is obtained according to the sticky-point theory of Cummings, Zhou, and Stell. The liquid−liquid phase equilibria of ternary chainlike mixtures predicted by this model are in good agreement with Monte Carlo simulation results and superior to the results calculated by Flory−Huggins (FH) theory and revised Freed theory (RFT) obviously. This model not only can describe types 1−3 phase separations of Treybal classification satisfactorily, but can also correlate well the coexistence curves of binary polymer blends systems with an upper critical solution temperature (UCST) or a lower critical solution temperature (LCST). Meanwhile, model parameters correlated from the binary system can be further extended to predict the corresponding liquid−liquid equilibrium of ternary mixtures, including systems of ionic liquids. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800924r

Prediction of the phase behavior of Ionic liquid solutions / Li Yang in Industrial & engineering chemistry research, Vol. 49 N° 24 (Décembre 2010) 

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