Equation-of-state calculations of chemical reaction equilibrium in nonideal systems

Ioannis Economou, M. D. Donohue, L. W. Hunter

Research output: Contribution to journalArticle

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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 languageEnglish
Pages (from-to)199-213
Number of pages15
JournalInternational Journal of Thermophysics
Volume14
Issue number2
DOIs
Publication statusPublished - Mar 1993
Externally publishedYes

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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

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