In this presented work, a heavy petroleum fluid catalytic cracking (FCC) process model based on the use of a hybrid structural unit and bond‐electron matrix (SU‐BEM) framework on a molecular level has been developed. The SU‐BEM uses a simplified structural unit to represent the petroleum's molecular structure and chemical conversion, while retaining substantial details regarding atom‐connectivity. The chemical reaction information from the FCC unit was characterized in terms of reaction rules, indicating the conversion between structural units. After implementing via iteration the reaction rules on feedstock molecules, a complex molecular reaction network was created, containing all the primary product molecules (~3,800) and the reactions (~7,500). Next, the process mathematical model was built, including the micro‐kinetic model and the FCC unit reactor model. For validation purposes, the product yield was selected as a predicted variable. Following a parameter estimation procedure, a good agreement between the calculated and experimental values was observed.

中文翻译：

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基于混合结构单元和键电子基的稠油流体催化裂化过程的分子级动力学模拟

在本工作中，基于分子水平上混合结构单元和键电子基体（SU-BEM）框架的使用，开发了重石油流体催化裂化（FCC）过程模型。SU-BEM使用简化的结构单元表示石油的分子结构和化学转化，同时保留了有关原子连接性的大量细节。来自FCC单元的化学反应信息根据反应规则进行了表征，表明了结构单元之间的转化。通过迭代实现原料分子的反应规则后，创建了一个复杂的分子反应网络，其中包含所有主要产物分子（〜3,800）和反应（〜7,500）。接下来，建立了过程数学模型，包括微动力学模型和FCC单元反应器模型。为了验证，选择产品产量作为预测变量。按照参数估计程序，可以观察到计算值和实验值之间的良好一致性。