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

引用

页码：868 / 879

页数：12

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