Butadiene purification using polar solvents / Paul M. Mathias in Industrial & engineering chemistry research, Vol. 47 n°15 (Août 2008)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 4996–5004 Titre : Butadiene purification using polar solvents : analysis of solution nonideality using data and estimation methods Type de document : texte imprimé Auteurs : Paul M. Mathias, Auteur ; J. Richard Elliott, Auteur ; Andreas Klamt, Auteur Année de publication : 2008 Article en page(s) : p. 4996–5004 Note générale : Bibliogr. p. 5003-5004 Langues : Anglais (eng) Mots-clés : Butadiene -- purificationButadiene solventsMolecular simulation Résumé : The classical problem of 1,3-butadiene recovery from steam cracker C4 hydrocarbons is reconsidered using modern tools of quantum mechanics and molecular simulation. The effectiveness of N,N-dimethylformamide (DMF) and acetonitrile (ACN) to act as extractive-distillation solvents is explored with an emphasis on the predictive capability of various models. The quantum mechanical method of interest is the COSMO-RS method. The chosen molecular simulation method is the SPEADMD model. These methods are compared to conventional methods such as UNIFAC and “thermodynamic intuition”. The COSMO-RS method is found to predict the trends of infinite-dilution activity coefficients quantitatively, but requires a systematic empirical correction to provide accuracy comparable to UNIFAC. It is noted that the COSMO-RS method has a special capability to predict subtle trends. The SPEADMD model is found to provide unique qualitative insights, but requires empirical refinement of the interaction-potential models that is similar to the regression of UNIFAC parameters. This work is intended to serve as an objective framework to evaluate tools—traditional and modern—to predict solution nonideality. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie070774p [article] Butadiene purification using polar solvents : analysis of solution nonideality using data and estimation methods [texte imprimé] / Paul M. Mathias, Auteur ; J. Richard Elliott, Auteur ; Andreas Klamt, Auteur . - 2008 . - p. 4996–5004. Bibliogr. p. 5003-5004 Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 4996–5004 Mots-clés : Butadiene -- purificationButadiene solventsMolecular simulation Résumé : The classical problem of 1,3-butadiene recovery from steam cracker C4 hydrocarbons is reconsidered using modern tools of quantum mechanics and molecular simulation. The effectiveness of N,N-dimethylformamide (DMF) and acetonitrile (ACN) to act as extractive-distillation solvents is explored with an emphasis on the predictive capability of various models. The quantum mechanical method of interest is the COSMO-RS method. The chosen molecular simulation method is the SPEADMD model. These methods are compared to conventional methods such as UNIFAC and “thermodynamic intuition”. The COSMO-RS method is found to predict the trends of infinite-dilution activity coefficients quantitatively, but requires a systematic empirical correction to provide accuracy comparable to UNIFAC. It is noted that the COSMO-RS method has a special capability to predict subtle trends. The SPEADMD model is found to provide unique qualitative insights, but requires empirical refinement of the interaction-potential models that is similar to the regression of UNIFAC parameters. This work is intended to serve as an objective framework to evaluate tools—traditional and modern—to predict solution nonideality. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie070774p

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The gibbs – helmholtz equation and the thermodynamic consistency of chemical absorption data / Paul M. Mathias in Industrial & engineering chemistry research, Vol. 51 N° 13 (Avril 2012)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 51 N° 13 (Avril 2012) . - pp. 5090–5097 Titre : The gibbs – helmholtz equation and the thermodynamic consistency of chemical absorption data Type de document : texte imprimé Auteurs : Paul M. Mathias, Auteur ; John P. O’Connell, Auteur Année de publication : 2012 Article en page(s) : pp. 5090–5097 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Thermodynamic Chemical absorption Résumé : The Gibbs–Helmholtz (G-H) equation connects vapor–liquid equilibrium (VLE) and calorimetric data. If experimental measurements for the heat of solution are not available, they may be estimated through the G-H equation. Further, if both VLE and heat-of-solution data are available, their mutual thermodynamic consistency can be evaluated through the G-H equation, to develop the most accurate and reliable model. This kind of analysis is particularly useful for chemical-absorption systems, such as the capture of CO2 using aqueous solutions of amines, where regeneration energies are significant. In this work, the G-H equation is derived to unambiguously relate the commonly used form to the rigorous and general form, including for systems where phase equilibrium is accompanied by chemical reactions in any phase. The effect of approximations and the range of applicability of the common G-H equation are first applied to data generated for a simple VLE system by an equation of state, with different reliability found for the vapor and liquid phases. Next, consistency is evaluated for many VLE and calorimetric data for CO2 absorption in aqueous MEA (monoethanolamine). It is shown that some VLE and/or calorimetric data sets are likely to be in error and that the experimental VLE and CO2 heat of solution at the highest temperatures are currently uncertain. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie202668k [article] The gibbs – helmholtz equation and the thermodynamic consistency of chemical absorption data [texte imprimé] / Paul M. Mathias, Auteur ; John P. O’Connell, Auteur . - 2012 . - pp. 5090–5097. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 13 (Avril 2012) . - pp. 5090–5097 Mots-clés : Thermodynamic Chemical absorption Résumé : The Gibbs–Helmholtz (G-H) equation connects vapor–liquid equilibrium (VLE) and calorimetric data. If experimental measurements for the heat of solution are not available, they may be estimated through the G-H equation. Further, if both VLE and heat-of-solution data are available, their mutual thermodynamic consistency can be evaluated through the G-H equation, to develop the most accurate and reliable model. This kind of analysis is particularly useful for chemical-absorption systems, such as the capture of CO2 using aqueous solutions of amines, where regeneration energies are significant. In this work, the G-H equation is derived to unambiguously relate the commonly used form to the rigorous and general form, including for systems where phase equilibrium is accompanied by chemical reactions in any phase. The effect of approximations and the range of applicability of the common G-H equation are first applied to data generated for a simple VLE system by an equation of state, with different reliability found for the vapor and liquid phases. Next, consistency is evaluated for many VLE and calorimetric data for CO2 absorption in aqueous MEA (monoethanolamine). It is shown that some VLE and/or calorimetric data sets are likely to be in error and that the experimental VLE and CO2 heat of solution at the highest temperatures are currently uncertain. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie202668k

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Thermodynamic property modeling for chemical process and product engineering / John P. O’Connell in Industrial & engineering chemistry research, Vol. 48 N° 10 (Mai 2009)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 48 N° 10 (Mai 2009) . - pp. 4619–4637 Titre : Thermodynamic property modeling for chemical process and product engineering : some perspectives Type de document : texte imprimé Auteurs : John P. O’Connell, Auteur ; Rafiqul Gani, Auteur ; Paul M. Mathias, Auteur Année de publication : 2009 Article en page(s) : pp. 4619–4637 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Thermodynamics Chemical products Résumé : Thermodynamic properties have always played essential roles in the engineering of chemical products and in the processes that manufacture them. Further, contemporary and future chemical technologies depend more than ever on property model formulation and application. This work explores how properties are utilized in process and product engineering, including opportunities and constraints of current property models, the current status of data availability and needs, and the interplay of data and models. Several case studies are given to illustrate underlying concepts, strategies for development, and methods of application to some industrial systems. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie801535a [article] Thermodynamic property modeling for chemical process and product engineering : some perspectives [texte imprimé] / John P. O’Connell, Auteur ; Rafiqul Gani, Auteur ; Paul M. Mathias, Auteur . - 2009 . - pp. 4619–4637. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 10 (Mai 2009) . - pp. 4619–4637 Mots-clés : Thermodynamics Chemical products Résumé : Thermodynamic properties have always played essential roles in the engineering of chemical products and in the processes that manufacture them. Further, contemporary and future chemical technologies depend more than ever on property model formulation and application. This work explores how properties are utilized in process and product engineering, including opportunities and constraints of current property models, the current status of data availability and needs, and the interplay of data and models. Several case studies are given to illustrate underlying concepts, strategies for development, and methods of application to some industrial systems. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie801535a

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