Sensitivity of the Predictability of Chemical Equilibrium Software to the Choice of the Products,Industrial & Engineering Chemistry Research

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Sensitivity of the Predictability of Chemical Equilibrium Software to the Choice of the Products
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2019-02-14 , DOI: 10.1021/acs.iecr.8b03604
Qi Liu ₁ , Christophe Proust _{1,

2} , Francois Gomez ₁ , Denis Luart ₃ , Christophe Len _{1,

4}

Affiliation

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.

中文翻译：

化学平衡软件的可预测性对产品选择的敏感性

在过去的几十年中，研究人员一直在开发预测化学反应的工具，以帮助不断发展的工业化学领域。当前，基于吉布斯自由能的最小化，各种各样的数值工具被用于预测最终的化学平衡。由于此问题的数学复杂性，开发了数值方法来解决此问题。在另一项研究（CIRCE，一种用于预测化学反应的稳态平衡的新软件，计算机科学，英文，CIRCE）中对这些方法进行了综述。2018年提交出版）展示其局限性并提出替代方案。在这项研究中，调查了预测对最可能产品选择的敏感性。在这项工作中，对最终产品选择不当的影响进行了研究，显示出缺少产品时的一阶影响。设计了一种方法来自动生成最终产品的详尽清单。建议另一种方法在该列表中选择取决于反应温度可能出现的那些产物。以乙醇热解为例说明了该方法。

更新日期：2019-02-14

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