New association scheme for 1-alcohols in alcohol/water mixtures with sPC-SAFT: The 2C association scheme

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dc.contributor.authorDe Villiers A.J.
dc.contributor.authorSchwarz C.E.
dc.contributor.authorBurger A.J.
dc.date.accessioned2011-10-13T16:59:07Z
dc.date.available2011-10-13T16:59:07Z
dc.date.issued2011
dc.description.abstractA 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. © 2011 American Chemical Society.
dc.description.versionArticle
dc.identifier.citationIndustrial and Engineering Chemistry Research
dc.identifier.citation50
dc.identifier.citation14
dc.identifier.citationhttp://www.scopus.com/inward/record.url?eid=2-s2.0-79960377808&partnerID=40&md5=27bf82e353ff547f2b46a6f3e82a9370
dc.identifier.issn8885885
dc.identifier.other10.1021/ie200521k
dc.identifier.urihttp://hdl.handle.net/10019.1/16988
dc.titleNew association scheme for 1-alcohols in alcohol/water mixtures with sPC-SAFT: The 2C association scheme
dc.typeArticle
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