Calculation of the phase envelope of multicomponent mixtures with the bead spring method

被引：11
|
作者：
Nikolaidis, Ilias K. [1 ,2 ]
Economou, Ioannis G. [1 ,2 ]
Boulougouris, Georgios C. [1 ,3 ]
Peristeras, Loukas D. [1 ]
机构：
[1] Natl Ctr Sci Res Demokritos, Inst Nanosci & Nanotechnol, Mol Thermodynam & Modelling Mat Lab, GR-15310 Aghia Paraskevi, Greece
[2] Texas A&M Univ Qatar, Chem Engn Program, Doha, Qatar
[3] Democritus Univ Thrace, Dept Mol Biol & Genet, GR-68100 Dragana Alexandroupolis, Greece
来源：
AICHE JOURNAL | 2016年 / 62卷 / 03期
关键词：
phase envelope; equations of state; stability analysis; DOUBLE RETROGRADE VAPORIZATION; GLOBAL OPTIMIZATION; CHEMICAL-EQUILIBRIUM; CUBIC EQUATIONS; BINARY; STATE; STABILITY; COMPUTATION; PREDICTION; ALGORITHM;
D O I：
10.1002/aic.15064
中图分类号：
TQ [化学工业];
学科分类号：
0817 ;
摘要：
A robust numerical scheme for the calculation of constant composition (isoplethic) phase diagrams of complex multicomponent mixtures is presented. The scheme refers to the sequential calculation of the phase envelope of a mixture by guiding the estimation for the equilibrium curve via the introduction of a spring that sets the slope value of the modified tangent plane distance with respect to either temperature or pressure. A simple variation of the proposed method allows direct estimation of the Cricondentherm and/or Cricondenbar points, thus avoiding the calculation of the entire phase diagram. Extensive tests of the proposed scheme for different types of phase diagrams, using both cubic and higher-order equations of state are presented. (c) 2015 American Institute of Chemical Engineers AIChE J, 62: 868-879, 2016
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页码：868 / 879
页数：12
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