Kinetic assessment of supercritical methylcyclohexane dehydrogenation: Experimental and CFD modeling

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science Pub Date : 2025-10-06 DOI:10.1016/j.ces.2025.122740

Zehao Han, Jixiao Li, Hao Peng, Linlin Liu, Ying Xu, Ruijie Gao, Kang Xue, Xiaolei Guo, Xiangwen Zhang, Ji-Jun Zou, Lun Pan

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Abstract

To address hypersonic vehicle thermal management via endothermic dehydrogenation, this work studies methylcyclohexane (MCH) dehydrogenation kinetic over Pt/SiO₂ under supercritical conditions. Power-law modeling shows a near-zero MCH order, with hydrogen promoting cracking and isomerization. A Langmuir-Hinshelwood-Hougen-Watson (LHHW) model accurately describes dehydrogenation and cracking (R² > 0.95), identifying the first H₂ loss and surface reaction as their respective rate-determining steps, but fails for isomerization. An optimal hybrid LHHW/power-law model for dehydrogenation and side-reactions (R² = 0.97, MSE < 10^–5) is developed. CFD simulations using this kinetics reveal radial temperature gradients exceeding axial variations, intensifying at high wall temperatures. Cold spot position depends primarily on space velocity, while its temperature responds mainly to wall heating. This advances optimization strategies for catalytic reactors and thermal management.

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超临界甲基环己烷脱氢动力学评价：实验与CFD模型

为了解决高超声速飞行器吸热脱氢的热管理问题，本文研究了超临界条件下甲基环己烷（MCH）在Pt/SiO2上的脱氢动力学。幂律模型显示MCH顺序接近于零，氢促进了裂解和异构化。Langmuir-Hinshelwood-Hougen-Watson （LHHW）模型准确地描述了脱氢和裂化（R2 >； 0.95），确定了第一个H2损失和表面反应是它们各自的速率决定步骤，但未能实现异构化。建立了脱氢和副反应的最佳LHHW/幂律混合模型（R2 = 0.97,MSE <； 10-5）。利用这一动力学进行的CFD模拟显示，径向温度梯度超过轴向变化，在高壁面温度下加剧。冷点位置主要取决于空间速度，而冷点温度主要与壁面加热有关。这推进了催化反应器和热管理的优化策略。

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来源期刊

Chemical Engineering Science 工程技术-工程：化工

CiteScore

7.50

自引率

8.50%

发文量

1025

审稿时长

50 days

期刊介绍： Chemical engineering enables the transformation of natural resources and energy into useful products for society. It draws on and applies natural sciences, mathematics and economics, and has developed fundamental engineering science that underpins the discipline. Chemical Engineering Science (CES) has been publishing papers on the fundamentals of chemical engineering since 1951. CES is the platform where the most significant advances in the discipline have ever since been published. Chemical Engineering Science has accompanied and sustained chemical engineering through its development into the vibrant and broad scientific discipline it is today.