Synthesis of Chemical Reaction Paths: The Scope of Group Contribution Methods

T. Fornari, G. Stephanopoulos

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

It is possible to generate and screen new chemical reaction paths, on the basis of properties derived from the atom balance equation and algebraic-thermodynamic considerations in a standard Gibbs function of reaction-temperature space. When group contribution methods are used to provide standard Gibbs function of formation of the chemical species involved, the data bank requirements decrease considerably. It is shown how AG of species reaction can be systematically related to that of group reaction. In the particular case the group reaction has unique solution, whatever the degrees of freedom of the species reaction or the nature of the species, all AG vs. T lines intersect in a (7^,0) point. This point is calculated from group properties, resulting in significant computational economy in the search procedure.

Original languageEnglish (US)
Pages (from-to)135-157
Number of pages23
JournalChemical Engineering Communications
Volume129
Issue number1
DOIs
StatePublished - Jan 1994
Externally publishedYes

Keywords

  • Chemical reactions
  • Group contribution
  • Reaction synthesis

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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