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Sensitivity of the predictability of chemical equilibrium software to the choice of the products

Abstract : Over the past few decades, researchers have been developing tools to predict chemical reactions to aid the growing field of industrial chemistry. Currently, a large variety of numerical tools are used to predict the final chemical equilibrium based on the minimization of the Gibbs free energy. Due to the mathematical complexity of this problem, numerical methods were developed to solve this problem. These methods were reviewed in another study (CIRCE, A New Software to Predict the Steady State Equilibrium of Chemical Reactions. Comput. Chem. Eng 2018, submitted for publication) exhibiting their limitations and proposing an alternative. In this study, the sensitivity of the prediction to the choice of the most likely products is investigated. In this work, the impact of an improper choice of the final product is investigated showing a first order influence when a product is missing. A method is devised to generate automatically an exhaustive list of final products. Another method is proposed to select in this list those products likely to appear depending on the temperature of the reaction. The method is illustrated on the example of the pyrolysis of ethanol.
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Qi Liu, Christophe Proust, François Gomez, Denis Luart, Christophe Len. Sensitivity of the predictability of chemical equilibrium software to the choice of the products. Industrial and engineering chemistry research, 2019, 58 (8), pp.2654-2660. ⟨10.1021/acs.iecr.8b03604⟩. ⟨ineris-03318110⟩



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