Fluid catalytic cracking (FCC) is one of the most dominant processes for heavy feedstock conversion. By using ReaxFF dynamic simulations, the catalytic pyrolysis of hexadecane was investigated with the presence of ZSM-5, hydrated ZSM-5, and hydrated Al/ZSM-5 catalysts under high temperatures. Multimolecular simulation results showed that the hydrated ZSM-5 catalyst has good catalytic reactivity at higher temperatures, and the surface hydroxyl group could promote the yield of ethylene. The hydrated Al/ZSM-5 catalyst was more suitable for the production of small molecules under lower temperatures, and the introduction of aluminum would increase the yield of C₃∼C₄ and prevent the formation of C–O bonds. The unimolecular simulations confirmed that the introduction of aluminum in the hydrated Al/ZSM-5 catalyst would be beneficial to the dehydrogenation of reactant molecules. Thermal stability simulations of catalysts revealed that the introduction of aluminum into the ZSM-5 catalyst could stabilize the Si–O structure and inhibit the formation of a C–O bond.

中文翻译：

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基于反应力场（ReaxFF）的十六烷在ZSM-5催化剂上催化裂化的分子模拟

流化催化裂化（FCC）是重质原料转化的最主要方法之一。通过使用ReaxFF动态模拟，在高温下使用ZSM-5，水合ZSM-5和水合Al / ZSM-5催化剂研究了十六烷的催化热解。多分子模拟结果表明，水合ZSM-5催化剂在较高温度下具有良好的催化反应活性，表面羟基可以促进乙烯的收率。水合的Al / ZSM-5催化剂是更适合于在较低温度下产生的小分子的，并引入的铝会增加C的产率₃〜C ₄并防止形成C–O键。单分子模拟证实了在水合Al / ZSM-5催化剂中引入铝将有利于反应物分子的脱氢。催化剂的热稳定性模拟表明，将铝引入ZSM-5催化剂可以稳定Si-O结构并抑制C-O键的形成。