Convex Envelope Method for determining liquid multi-phase equilibria in systems with arbitrary number of components

被引：2
|
作者：
Goettl, Quirin [1 ]
Pirnay, Jonathan [2 ,3 ]
Grimm, Dominik G. [2 ,3 ,4 ]
Burger, Jakob [1 ]
机构：
[1] Tech Univ Munich, Lab Chem Proc Engn, Campus Straubing Biotechnol & Sustainabil, Uferst 53, D-94315 Straubing, Germany
[2] Tech Univ Munich, Campus Straubing Biotechnol & Sustainabil, Bioinformat, Schulgasse 22, D-94315 Straubing, Germany
[3] Weihenstephan Triesdorf Univ Appl Sci, Petersgasse 18, D-94315 Straubing, Germany
[4] Tech Univ Munich, TUM Sch Computat Informat & Technol CIT, Boltzmannstr 3, D-85748 Garching, Germany
来源：
COMPUTERS & CHEMICAL ENGINEERING | 2023年 / 177卷
关键词：
Liquid phase equilibrium; Process simulation; Phase diagram; Gibbs energy minimization; Tangent plane criterion; ARTIFICIAL NEURAL-NETWORK; FREE-ENERGY MINIMIZATION; ISOTHERMAL FLASH PROBLEM; GLOBAL OPTIMIZATION; PHASE-EQUILIBRIUM; STABILITY; ALGORITHM; SEPARATION; SULFOLANE;
D O I：
10.1016/j.compchemeng.2023.108321
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
The determination of liquid phase equilibria plays an important role in chemical process simulation. This work presents a generalization of an approach called the convex envelope method (CEM), which constructs all liquid phase equilibria over the whole composition space for a given system with an arbitrary number of components. For this matter, the composition space is discretized and the convex envelope of the Gibbs energy graph is computed. Employing the tangent plane criterion, all liquid phase equilibria can be determined in a robust way. The generalized CEM is described within a mathematical framework and it is shown to work numerically with various examples of up to six components from the literature.
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页数：8
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