Abstract
In order to calculate accurately chemical-reaction equilibria of a system over a wide range of temperatures and pressures, one must account for the non-idealities of the system. In this work, a method is developed to predict accurately chemical-reaction equilibria and phase equilibria of a system using an equation of state to account for the nonidealities. The general formalism for a multicomponent system with multiple reactions is presented. Three widely used cubic equations of state are used to calculate the physical properties of the species. The proposed method is applied to the water-gas shift reaction, to the decomposition of methylcyclohexane, and to the reaction of carbon monoxide with hydrogen sulfide over a wide range of temperatures and pressures.
| Original language | English |
|---|---|
| Pages (from-to) | 199-213 |
| Number of pages | 15 |
| Journal | International Journal of Thermophysics |
| Volume | 14 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - Mar 1993 |
| Externally published | Yes |
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Keywords
- chemical-reaction equilibria
- equation of state
- phase equilibria
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)
- Mechanics of Materials
- Computational Mechanics
- Physical and Theoretical Chemistry
- Fluid Flow and Transfer Processes
Cite this
Equation-of-state calculations of chemical reaction equilibrium in nonideal systems. / Economou, Ioannis; Donohue, M. D.; Hunter, L. W.
In: International Journal of Thermophysics, Vol. 14, No. 2, 03.1993, p. 199-213.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Equation-of-state calculations of chemical reaction equilibrium in nonideal systems
AU - Economou, Ioannis
AU - Donohue, M. D.
AU - Hunter, L. W.
PY - 1993/3
Y1 - 1993/3
N2 - In order to calculate accurately chemical-reaction equilibria of a system over a wide range of temperatures and pressures, one must account for the non-idealities of the system. In this work, a method is developed to predict accurately chemical-reaction equilibria and phase equilibria of a system using an equation of state to account for the nonidealities. The general formalism for a multicomponent system with multiple reactions is presented. Three widely used cubic equations of state are used to calculate the physical properties of the species. The proposed method is applied to the water-gas shift reaction, to the decomposition of methylcyclohexane, and to the reaction of carbon monoxide with hydrogen sulfide over a wide range of temperatures and pressures.
AB - In order to calculate accurately chemical-reaction equilibria of a system over a wide range of temperatures and pressures, one must account for the non-idealities of the system. In this work, a method is developed to predict accurately chemical-reaction equilibria and phase equilibria of a system using an equation of state to account for the nonidealities. The general formalism for a multicomponent system with multiple reactions is presented. Three widely used cubic equations of state are used to calculate the physical properties of the species. The proposed method is applied to the water-gas shift reaction, to the decomposition of methylcyclohexane, and to the reaction of carbon monoxide with hydrogen sulfide over a wide range of temperatures and pressures.
KW - chemical-reaction equilibria
KW - equation of state
KW - phase equilibria
UR - http://www.scopus.com/inward/record.url?scp=34250081059&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=34250081059&partnerID=8YFLogxK
U2 - 10.1007/BF00507808
DO - 10.1007/BF00507808
M3 - Article
VL - 14
SP - 199
EP - 213
JO - International Journal of Thermophysics
JF - International Journal of Thermophysics
SN - 0195-928X
IS - 2
ER -