Application of sPC-SAFT-JC and sPC-SAFT-GV to Phase Equilibria Predictions of Alkane/Alcohol, Alcohol/Alcohol, and Water/Alcohol Binary Systems

被引：18
作者：
de Villiers, Adriaan J. [1 ]
Schwarz, Cara E. [1 ]
Chobanov, Krasimir G. [1 ]
Burger, Andries J. [1 ]
机构：
[1] Univ Stellenbosch, Dept Proc Engn, ZA-7602 Matieland, South Africa
来源：
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH | 2014年 / 53卷 / 14期
基金：
新加坡国家研究基金会;
关键词：
VAPOR-LIQUID-EQUILIBRIA; EQUATION-OF-STATE; PERTURBED-CHAIN SAFT; SIMPLIFIED PC-SAFT; ASSOCIATING MOLECULES; POLAR COMPONENTS; VLE-DATA; MIXTURES; WATER; METHANOL;
D O I：
10.1021/ie403918s
中图分类号：
TQ [化学工业];
学科分类号：
0817 ;
摘要：
This paper reports on the ability of sPC-SAFT extended with the polar terms of Gross and Vrabec (GV) and Jog and Chapman (JC) to predict the phase equilibria of alkane/alcohol, alcohol/alcohol, and water/alcohol binary systems. These non-hydrogen-bonding/hydrogen-bonding and hydrogen-bonding/hydrogen-bonding systems are investigated using the 2B, 3B, and the newly developed 2C association schemes for alcohols and the 4C scheme for water. For these selected binary systems, the GV and JC polar terms deliver similar results when incorporated into sPC-SAFT. Notably, the 2C association scheme offers improved predictions compared to the 2B and 3B association schemes, especially when water/alcohol systems are modeled.
引用
收藏
页码：6065 / 6075
页数：11
相关论文
共 37 条
[1]   Prediction of vapor-liquid equilibrium in water-alcohol-hydrocarbon systems with the dipolar perturbed-chain SAFT equation of state [J].
Al-Saifi, Nayef M. ;
Hamad, Esam Z. ;
Englezos, Peter .
FLUID PHASE EQUILIBRIA, 2008, 271 (1-2) :82-93
[2]  
[Anonymous], DIPPR 801 DAT
[3]   SAFT - EQUATION-OF-STATE SOLUTION MODEL FOR ASSOCIATING FLUIDS [J].
CHAPMAN, WG ;
GUBBINS, KE ;
JACKSON, G ;
RADOSZ, M .
FLUID PHASE EQUILIBRIA, 1989, 52 :31-38
[4]   NEW REFERENCE EQUATION OF STATE FOR ASSOCIATING LIQUIDS [J].
CHAPMAN, WG ;
GUBBINS, KE ;
JACKSON, G ;
RADOSZ, M .
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 1990, 29 (08) :1709-1721
[5]   VAPOR-LIQUID-EQUILIBRIA IN HYDROCARBON-ALCOHOL SYSTEMS DECANE-1-HEPTANOL AND DECANE-2-METHYL-1-HEXANOL [J].
COVA, DR ;
RAINS, RK .
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 1974, 19 (03) :251-253
[6]   Improving vapour-liquid-equilibria predictions for mixtures with non-associating polar components using sPC-SAFT extended with two dipolar terms [J].
de Villiers, A. J. ;
Schwarz, C. E. ;
Burger, A. J. .
FLUID PHASE EQUILIBRIA, 2011, 305 (02) :174-184
[7]   New Association Scheme for 1-Alcohols in Alcohol/Water Mixtures with sPC-SAFT: The 2C Association Scheme [J].
de Villiers, Adriaan J. ;
Schwarz, Cara E. ;
Burger, Andries J. .
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2011, 50 (14) :8711-8725
[8]  
Diaz Pena M., 1970, AN QUIM, V66, P737
[9]   Molecular simulation of phase equilibria for water-methane and water-ethane mixtures [J].
Errington, JR ;
Boulougouris, GC ;
Economou, IG ;
Panagiotopoulos, AZ ;
Theodorou, DN .
JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (44) :8865-8873
[10]   Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 1. Vapor-liquid equilibria [J].
Grenner, Andreas ;
Tsivintzelis, Ioannis ;
Economou, Ioannis G. ;
Panayiotou, Costas ;
Kontogeorgis, Georgios M. .
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2008, 47 (15) :5636-5650
1234