Multiplicities in thermodynamic activity coefficients

被引：7

作者：

Werner, Jennifer ^{[1
]}

Seidel, Tobias ^{[1
]}

Jafar, Ramzi ^{[1
]}

Heese, Raoul ^{[1
]}

Hasse, Hans ^{[2
]}

Bortz, Michael ^{[1
]}

机构：

[1] Fraunhofer Inst Ind Math ITWM, Optimizat, Rhineland Palatinate, Germany

[2] Tech Univ Kaiserslautern, Lab Engn Thermodynam, Rhineland Palatinate, Germany

来源：

AICHE JOURNAL | 2023年 / 69卷 / 12期

关键词：

activity coefficients; multiplicities; non-random two-liquid model; parameter estimation; vapor-liquid-equilibrium; VAPOR-LIQUID-EQUILIBRIUM; PARAMETER-ESTIMATION; BINARY; NRTL; IMPLEMENTATION; EQUATION; MODELS; GLYCOL; NUMBER; ROOTS;

D O I：

10.1002/aic.18251

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Thermodynamic activity coefficients play an essential role in the description of phase equilibria, which are fundamental to the simulation and optimization of all separation processes. Although it is known that multiplicities with respect to binary interaction parameters can occur, no systematic study of these multiplicities has been undertaken yet. In this contribution, their rigorous pointwise classification is presented, valid for the entire range of binary compositions. Furthermore, implications not only for the non-random two-lqiuid (NRTL)-parameterization to capture temperature-dependence are discussed, but also for extrapolation and regression tasks. The findings are illustrated for vapor-liquid equilibria of different binary mixtures.

引用

页数：13

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