Abstract
Selecting the suitable thermodynamic model and supplying the adequate parameters is a key step in solving a simulation-aided design problem. This chapter reviews the fundamentals of phase equilibria in process simulation. Besides the methods based on equations of state and liquid activity models, new efficient tools based on molecular simulation and quantum mechanics are presented. Special attention is paid to the regression of model parameters from experimental data. A guide for selecting a suitable thermodynamic method ends up the chapter.
| Original language | English |
|---|---|
| Pages (from-to) | 201-251 |
| Number of pages | 51 |
| Journal | Computer Aided Chemical Engineering |
| Volume | 35 |
| DOIs | |
| Publication status | Published - 2014 |
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Keywords
- Activity models
- Equations of state
- Experimental data
- Model parameters
- Non-ideality
- Phase equilibrium
- Thermodynamic methods
- Thermodynamics
ASJC Scopus subject areas
- Chemical Engineering(all)
- Computer Science Applications
Cite this
Phase Equilibria. / Dimian, Alexandre C.; Bildea, Costin S.; Kiss, Anton A.
In: Computer Aided Chemical Engineering, Vol. 35, 2014, p. 201-251.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Phase Equilibria
AU - Dimian, Alexandre C.
AU - Bildea, Costin S.
AU - Kiss, Anton A.
PY - 2014
Y1 - 2014
N2 - Selecting the suitable thermodynamic model and supplying the adequate parameters is a key step in solving a simulation-aided design problem. This chapter reviews the fundamentals of phase equilibria in process simulation. Besides the methods based on equations of state and liquid activity models, new efficient tools based on molecular simulation and quantum mechanics are presented. Special attention is paid to the regression of model parameters from experimental data. A guide for selecting a suitable thermodynamic method ends up the chapter.
AB - Selecting the suitable thermodynamic model and supplying the adequate parameters is a key step in solving a simulation-aided design problem. This chapter reviews the fundamentals of phase equilibria in process simulation. Besides the methods based on equations of state and liquid activity models, new efficient tools based on molecular simulation and quantum mechanics are presented. Special attention is paid to the regression of model parameters from experimental data. A guide for selecting a suitable thermodynamic method ends up the chapter.
KW - Activity models
KW - Equations of state
KW - Experimental data
KW - Model parameters
KW - Non-ideality
KW - Phase equilibrium
KW - Thermodynamic methods
KW - Thermodynamics
UR - http://www.scopus.com/inward/record.url?scp=84907964258&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84907964258&partnerID=8YFLogxK
U2 - 10.1016/B978-0-444-62700-1.00006-1
DO - 10.1016/B978-0-444-62700-1.00006-1
M3 - Article
AN - SCOPUS:84907964258
VL - 35
SP - 201
EP - 251
JO - Computer Aided Chemical Engineering
JF - Computer Aided Chemical Engineering
SN - 1570-7946
ER -