New association scheme for 1-alcohols in alcohol/water mixtures with sPC-SAFT: / Adriaan J. De Villiers in Industrial & engineering chemistry research, Vol. 50 N° 14 (Juillet 2011)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 50 N° 14 (Juillet 2011) . - pp. 8711–8725 Titre : New association scheme for 1-alcohols in alcohol/water mixtures with sPC-SAFT: : the 2C association scheme Type de document : texte imprimé Auteurs : Adriaan J. De Villiers, Auteur ; Cara E. Schwarz, Auteur ; Andries J. Burger, Auteur Année de publication : 2011 Article en page(s) : pp. 8711–8725 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Alcohol Water Résumé : A new association scheme for sPC-SAFT, denoted as 2C, is presented for more-accurate predictions of 1-alcohol/water phase equilibria than with the 2B or 3B association schemes. This 2C association scheme consists of one bipolar association site and one negative electron donor site and is a combination of the 1A and 2B/3B association schemes. The performance of the 2C scheme is evaluated and compared to the 2B and 3B schemes by modeling the vapor–liquid equilibria and liquid–liquid equilibria of alcohol/water, alcohol/alcohol and alcohol/alkane mixtures. Liquid–liquid equilibria of multicomponent systems are also considered. Compared to sPC-SAFT with the 2B or 3B schemes, sPC-SAFT-2C provides improved phase equilibria predictions for the investigated alcohol/water vapor–liquid systems, as well as for liquid–liquid equilibria of water/alcohol/alkane and water/alcohol/alcohol ternary systems. However, a slight deterioration in the prediction of binary alcohol/alkane phase equilibria is observed with the 2C scheme, compared to the 2B scheme. Furthermore, related VLE predictions with sPC-SAFT-2C compare well to predictions with the Cubic-Plus-Association (CPA) equation of state. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie200521k [article] New association scheme for 1-alcohols in alcohol/water mixtures with sPC-SAFT: : the 2C association scheme [texte imprimé] / Adriaan J. De Villiers, Auteur ; Cara E. Schwarz, Auteur ; Andries J. Burger, Auteur . - 2011 . - pp. 8711–8725. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 14 (Juillet 2011) . - pp. 8711–8725 Mots-clés : Alcohol Water Résumé : A new association scheme for sPC-SAFT, denoted as 2C, is presented for more-accurate predictions of 1-alcohol/water phase equilibria than with the 2B or 3B association schemes. This 2C association scheme consists of one bipolar association site and one negative electron donor site and is a combination of the 1A and 2B/3B association schemes. The performance of the 2C scheme is evaluated and compared to the 2B and 3B schemes by modeling the vapor–liquid equilibria and liquid–liquid equilibria of alcohol/water, alcohol/alcohol and alcohol/alkane mixtures. Liquid–liquid equilibria of multicomponent systems are also considered. Compared to sPC-SAFT with the 2B or 3B schemes, sPC-SAFT-2C provides improved phase equilibria predictions for the investigated alcohol/water vapor–liquid systems, as well as for liquid–liquid equilibria of water/alcohol/alkane and water/alcohol/alcohol ternary systems. However, a slight deterioration in the prediction of binary alcohol/alkane phase equilibria is observed with the 2C scheme, compared to the 2B scheme. Furthermore, related VLE predictions with sPC-SAFT-2C compare well to predictions with the Cubic-Plus-Association (CPA) equation of state. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie200521k

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