Simulation of Reaction Pathways of Sulfur Compounds and Product Properties Based on the Molecular-Level Hydrotreating Reaction Model,Industrial & Engineering Chemistry Research

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Simulation of Reaction Pathways of Sulfur Compounds and Product Properties Based on the Molecular-Level Hydrotreating Reaction Model
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2023-10-19 , DOI: 10.1021/acs.iecr.3c02695
Lei Ye ₁ , Alqubati Murad ₁ , Xinglong Qin ₁ , Mingxuan Ma ₁ , Tianxiao Wang ₁ , Zeyi Huang ₁ , Xin Han ₁ , Xin Pu ₁ , Shaokai Huang ₂ , Jichang Liu _{1,

3}

Affiliation

A molecular-level reaction model for the diesel hydrotreating process was established by using the structure-oriented lumping (SOL) method. A molecular composition matrix was applied to represent the hydrotreating feed molecular composition and was calculated as the model input. By following the 38 hydrotreating reaction rules, each molecule of the feed molecular composition matrix was able to react and automatically generate reaction pathways and eventually form a large reaction network containing 37,097 reactions. The SOL model had the advantage of carrying out the molecular kinetic difference, especially for sulfur-containing molecules. The hydrodesulfurization reaction (HDS) of dibenzothiophene preferred the direct desulfurization pathway rather than the hydrogenation pathway (HYD), while 4,6-dimethyl dibenzothiophene was more dependent on HYD for HDS. The hydrotreating model could calculate the product distribution and molecular composition accurately. Combined with the structural increment contribution method, the model extended the function of predicting the product properties. The hydrotreating reaction model realized the molecular-level description of the whole process including the feed molecular composition, the reaction process, and the product molecular composition and properties.

中文翻译：

基于分子级加氢处理反应模型模拟含硫化合物的反应路径及产物性质

采用结构导向集总（SOL）方法建立了柴油加氢处理过程的分子级反应模型。应用分子组成矩阵来表示加氢处理进料分子组成并作为模型输入进行计算。通过遵循38个加氢处理反应规则，原料分子组成矩阵的每个分子都能够发生反应并自动生成反应路径，最终形成包含37,097个反应的大反应网络。SOL 模型的优点是可以进行分子动力学差异，特别是对于含硫分子。二苯并噻吩的加氢脱硫反应(HDS)更倾向于直接脱硫途径而不是加氢途径(HYD)，而4,6-二甲基二苯并噻吩的HDS更依赖于HYD。加氢处理模型可以准确计算产物分布和分子组成。模型结合结构增量贡献法，扩展了预测产品性能的功能。加氢精制反应模型实现了进料分子组成、反应过程以及产物分子组成和性能全过程的分子级描述。

更新日期：2023-10-19

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