Studies on the synthesis of chemical reaction paths—I: Reaction characteristics in the (ΔG,T) space and a primitive synthesis procedure |
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Authors: | Enrique Rotstein Diana Resasco George Stephanopoulos |
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Affiliation: | PLAPIQUI-CONICET, Universidad Nacional del Sur, 8000 Bahia Blanca, Argentina;School of Chemical Engineering, National Technical University of Athens, Athens, Greece |
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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). |
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Keywords: | Author to whom correspondence should be addressed. |
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