Studies on the synthesis of chemical reaction paths-I. Reaction characteristics in the (ΔG, T) space and a primitive synthesis procedure

Enrique Rotstein, Diana Resasco, George Stephanopoulos

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

The creation of new reaction paths to accomplish a certain chemical goal has received increasing attention in the recent past. The present series attempts to establish an analytic framework that systematizes the search for the production of a certain chemical product, knowing that there is a wide number of chemicals which could be either raw materials or by-products of the eventual chemical reaction. In this paper some invariant algebraic properties of the chemical reactions in the space of ΔG (free energy change), T (temperature) are developed. Furthermore, based on these properties, a search strategy is proposed for the creation and screening of alternative reaction paths, leading to a desired chemical product. The above analysis has been concerned with single-step and multiple-step reactions including open and closed sequences of reactions (clusters of reactions).

Original languageEnglish (US)
Pages (from-to)1337-1352
Number of pages16
JournalChemical Engineering Science
Volume37
Issue number9
DOIs
StatePublished - Jan 1 1982
Externally publishedYes

Fingerprint

Chemical Reaction
Chemical reactions
Synthesis
Path
Free energy
Byproducts
Search Strategy
Raw materials
Screening
Free Energy
Closed
Invariant
Series
Alternatives
Temperature

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering
  • Applied Mathematics

Cite this

Studies on the synthesis of chemical reaction paths-I. Reaction characteristics in the (ΔG, T) space and a primitive synthesis procedure. / Rotstein, Enrique; Resasco, Diana; Stephanopoulos, George.

In: Chemical Engineering Science, Vol. 37, No. 9, 01.01.1982, p. 1337-1352.

Research output: Contribution to journalArticle

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