SYNTHESIS OF CHEMICAL REACTION PATHS: ECONOMIC AND SPECIFICATION CONSTRAINTS

Abstract

The synthesis of alternative reaction paths leading to a desired chemical has received increasing attention in the recent past. A procedure to develop new reaction schemes in a systematic manner was reviewed by the authors ( [ 1 -3] ). The algorithm presented in these earlier papers implied the generation of an infinite number of reaction paths. The thermodynamic feasibility is a preliminary screening which reduces the number of chemical production schemes. Further screening is necessary, taking into account considerations which are related to economics, processing, safety and so on. Some constraints related with role specification, gross added value and demand/supply requirements are analysed in this paper. Examples illustrate the application of the screening procedure, showing that the addition of a few constraints results in a dramatic decrease of alternative reaction paths.

KEYWORDS:

• Reaction synthesis
• Chemical reactions
• Chemical reaction screening