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 language | English (US) |
|---|---|
| Pages (from-to) | 1337-1352 |
| Number of pages | 16 |
| Journal | Chemical Engineering Science |
| Volume | 37 |
| Issue number | 9 |
| DOIs | |
| State | Published - Jan 1 1982 |
| Externally published | Yes |
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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 journal › Article
}
TY - JOUR
T1 - Studies on the synthesis of chemical reaction paths-I. Reaction characteristics in the (ΔG, T) space and a primitive synthesis procedure
AU - Rotstein, Enrique
AU - Resasco, Diana
AU - Stephanopoulos, George
PY - 1982/1/1
Y1 - 1982/1/1
N2 - 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).
AB - 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).
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UR - http://www.scopus.com/inward/citedby.url?scp=0020289940&partnerID=8YFLogxK
U2 - 10.1016/0009-2509(82)85006-9
DO - 10.1016/0009-2509(82)85006-9
M3 - Article
AN - SCOPUS:0020289940
VL - 37
SP - 1337
EP - 1352
JO - Chemical Engineering Science
JF - Chemical Engineering Science
SN - 0009-2509
IS - 9
ER -