Avoiding binary interaction parameters in the GC-PC-SAFT model with a parametrization based in VLE and IDAC data: n-Alkanes and 1-alkanols

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• 作者：Neumara Bender ; Nilo Sé ; rgio Medeiros Cardozo ; R. de P. Soares ; ^{rafael@enq.ufrgs.br" class="auth_mail" title="E-mail the corresponding author}
• 关键词：GC-PC-SAFT ; Group contribution ; Vapor&ndash ; liquid equilibrium ; IDAC
• 刊名：Fluid Phase Equilibria
• 出版年：2016
• 出版时间：25 March 2016
• 年：2016
• 卷：412
• 期：Complete
• 页码：9-20
• 全文大小：1920 K

文摘

In this work the parameters of a PC-SAFT model combined with the group contribution of Tamouza et al. [Fluid Phase Equilib. 228–229 (2005) 409–419. http://dx.doi.org/10.1016/j.fluid.2004.10.003] were estimated using not only pure component experimental data, but also mixture vapor–liquid equilibrium (VLE) and infinite–dilution activity coefficient (IDAC) data. With the resulting parameters, the percent average absolute deviation values for vapor pressure and molar liquid volume were under 2.6% for n-alkanes and were under 7.4% for vapor pressure and 2% for molar liquid volume for 1-alkanols. For the studied mixtures, the average absolute relative deviation for bubble pressures was under 5.2%, considering 1239 experimental VLE data points in the temperature range from 273 to 422 K. For IDAC, the predictions were very similar to those obtained by other similar models. These results reveal that the proposed group contribution PC-SAFT model can be used to predict vapor–liquid equilibrium with a satisfactory accuracy for 1-alkanols and n-alkanes binary systems with no binary interaction parameter.