Accurate process simulation models of naphtha steam cracking are significant for improving product yields, reducing energy consumption, and process control. However, the complete mechanistic model for steam cracking of naphtha feedstock is not available in the literature. It is a challenging task to build large-scale detailed kinetic models of such complex mixtures. The application of automatic reaction network generation is a possible way to solve this problem efficiently. An open-source automatic reaction network generator RMG is used to construct the detailed mechanistic model of naphtha steam cracking. A step-by-step construction methodology that starts with automatic reaction network generation for a single hydrocarbon and then merges reaction networks of all considered hydrocarbons according to specific merging rules is proposed. The final merged model contains 1947 species and 82130 reactions. The pyrolysis of n-decane in the literature and a set of naphtha steam cracking experiments are used to verify the accuracy of the generated reaction network for single hydrocarbon and naphtha mixture, respectively. The results show that the simulated yields of major products are in overall agreement with experiments, and the deviations of minor products are within an acceptable range.

中文翻译：

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使用自动反应网络发生器进行动力学建模，在石脑油蒸汽裂解中的应用

精确的石脑油蒸汽裂解过程模拟模型对于提高产品收率、降低能耗和过程控制具有重要意义。然而，石脑油原料蒸汽裂解的完整机械模型在文献中不可用。建立这种复杂混合物的大规模详细动力学模型是一项具有挑战性的任务。自动反应网络生成的应用是有效解决这一问题的可能途径。使用开源自动反应网络生成器 RMG 构建石脑油蒸汽裂解的详细机理模型。提出了一种分步构建方法，该方法从单一烃的自动反应网络生成开始，然后根据特定的合并规则合并所有考虑的烃的反应网络。最终合并的模型包含 1947 个物种和 82130 个反应。利用文献中的正癸烷热解和一组石脑油蒸汽裂解实验分别验证了生成的单烃和石脑油混合物反应网络的准确性。结果表明，主要产品的模拟收率与实验总体吻合，次要产品的偏差在可接受的范围内。