A United Chemical Thermodynamic Model: COSMO-UNIFAC

被引：51

作者：

Dong, Yichun ^{[1
]}

Zhu, Ruisong ^{[1
]}

Guo, Yanyan ^{[1
]}

Lei, Zhigang ^{[1
]}

机构：

[1] Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Box 266, Beijing 100029, Peoples R China

来源：

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH | 2018年 / 57卷 / 46期

基金：

中国国家自然科学基金;

关键词：

VAPOR-LIQUID-EQUILIBRIA; ACTIVITY-COEFFICIENTS; PREDICTION; MIXTURES; BINARY;

D O I：

10.1021/acs.iecr.8b04870

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

A united chemical thermodynamic model, that is, the COSMO-UNIFAC model, was first proposed to predict the phase equilibrium of multicomponent systems in which the UNIFAC model parameters are missing. This model combines the advantages of the UNIFAC model (accurate prediction) and the COSMO-based models (a priori prediction). The predicted vapor-liquid equilibrium results by the COSMO-UNIFAC model were compared with experimental data from the literature and this work, confirming that it can provide a moderate quantitative prediction even if the UNIFAC model parameters are missing.

引用

收藏

页码：15954 / 15958

页数：5

相关论文

共 11 条

[1] Vapor-liquid equilibrium prediction at high pressures using activity coefficients at infinite dilution from COSMO-type methods [J].

Constantinescu, D ;

Klamt, A ;

Geana, D .

FLUID PHASE EQUILIBRIA, 2005, 231 (02) :231-238

[2] GROUP-CONTRIBUTION ESTIMATION OF ACTIVITY-COEFFICIENTS IN NONIDEAL LIQUID-MIXTURES [J].

FREDENSLUND, A ;

JONES, RL ;

PRAUSNITZ, JM .

AICHE JOURNAL, 1975, 21 (06) :1086-1099

[3] PSRK - A GROUP CONTRIBUTION EQUATION OF STATE BASED ON UNIFAC [J].

HOLDERBAUM, T ;

GMEHLING, J .

FLUID PHASE EQUILIBRIA, 1991, 70 (2-3) :251-265

[4] Vapor-Liquid Equilibrium and Excess Enthalpy Data for Systems Containing N,N-Dimethylacetamide [J].

Horstmann, Sven ;

Constantinescu, Dana ;

Gmehling, Juergen .

JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2017, 62 (09) :2776-2786

[5] CONDUCTOR-LIKE SCREENING MODEL FOR REAL SOLVENTS - A NEW APPROACH TO THE QUANTITATIVE CALCULATION OF SOLVATION PHENOMENA [J].

KLAMT, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (07) :2224-2235

[6] UNIFAC Model for Ionic Liquid-CO2 Systems [J].

Lei, Zhigang ;

Dai, Chengna ;

Wang, Wei ;

Chen, Biaohua .

AICHE JOURNAL, 2014, 60 (02) :716-729

[7] A priori phase equilibrium prediction from a segment contribution solvation model [J].

Lin, ST ;

Sandler, SI .

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2002, 41 (05) :899-913

[8] Sigma-profile database for using COSMO-based thermodynamic methods [J].

Mullins, Eric ;

Oldland, Richard ;

Liu, Y. A. ;

Wang, Shu ;

Sandler, Stanley I. ;

Chen, Chau-Chyun ;

Zwolak, Michael ;

Seavey, Kevin C. .

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2006, 45 (12) :4389-4415

[9] Isothermal Vapor-Liquid Equilibria for Binary Mixtures of Methyl Nonafluorobutyl Ether plus Acetone, Cyclopentyl Methyl Ether, Ethyl Acetate, n-Heptane, Methanol, and Toluene [J].

Rehak, Karel ;

Klajmon, Martin ;

Strejc, Martin ;

Moravek, Pavel .

JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2017, 62 (11) :3878-3888

[10] Vapor-liquid equilibria of binary and ternary mixtures of benzene, cyclohexane, and chlorobenzene at 40.0 kPa and 101.3 kPa [J].

Rolemberg, MP ;

Krähenbühl, MA .

JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2001, 46 (02) :256-260